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 158105.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 06:39:41 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 0.00658876 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/2016-04-04T07:57:02.048045/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: 1.51543 Info: TIME FOR READING PDB FILE: 0.346494 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 92224 ATOMS Info: 70660 BONDS Info: 74136 ANGLES Info: 74130 DIHEDRALS Info: 1402 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 1568 DIHEDRALS WITH MULTIPLE PERIODICITY (BASED ON PSF FILE) Info: 276669 DEGREES OF FREEDOM Info: 32992 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 32992 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 553785 amu Info: TOTAL CHARGE = -14 e Info: MASS DENSITY = 0.997951 g/cm^3 Info: ATOM DENSITY = 0.100081 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 2.81844 s, 3127.38 MB of memory in use Info: Startup phase 0 took 0.000177604 s, 3127.38 MB of memory in use Info: ADDED 218698 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.195754 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 0.000979343 s, 3149.39 MB of memory in use Info: Startup phase 3 took 0.00011048 s, 3149.39 MB of memory in use Info: Startup phase 4 took 0.000376606 s, 3149.39 MB of memory in use Info: Startup phase 5 took 0.000104517 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 0.0447606 s, 3167.95 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 0.424151 s, 3167.95 MB of memory in use Info: Startup phase 8 took 0.0074913 s, 3175.95 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.00046868 s, 3175.95 MB of memory in use Info: CREATING 2900 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: Startup phase 10 took 0.00558525 s, 3175.95 MB of memory in use Info: Startup phase 11 took 0.000188889 s, 3175.95 MB of memory in use Info: Startup phase 12 took 0.000236429 s, 3175.95 MB of memory in use Info: Finished startup at 3.49882 s, 3175.95 MB of memory in use ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 12352.4560 14603.1480 4549.0710 48.1064 -362073.7644 24229.5343 0.0000 0.0000 82752.2738 -223539.1750 301.0300 -306291.4487 -223524.8476 301.0300 -2568.6725 -3582.2555 921491.4634 -2568.6725 -3582.2555 ENERGY: 1 18844.4109 15785.9133 4571.2456 53.5350 -361670.8137 24319.4022 0.0000 0.0000 75223.8495 -222872.4573 273.6437 -298096.3067 -223478.1937 273.6437 -3192.4049 -3497.3102 921491.4634 -3192.4049 -3497.3102 ENERGY: 2 29488.6214 18758.6024 4637.0922 69.5538 -360338.7682 24512.0178 0.0000 0.0000 61082.0538 -221790.8268 222.1997 -282872.8806 -223476.2576 222.1997 -4269.6708 -3354.1998 921491.4634 -4269.6708 -3354.1998 ENERGY: 3 29918.6891 22271.8870 4734.9573 94.3383 -358090.2897 24689.8970 0.0000 0.0000 54714.9832 -221665.5378 199.0381 -276380.5211 -223477.2859 199.0381 -4381.8243 -3200.6937 921491.4634 -4381.8243 -3200.6937 ENERGY: 4 19827.4664 25006.8856 4848.8883 125.1325 -355303.8942 24849.5776 0.0000 0.0000 58070.8721 -222575.0717 211.2459 -280645.9438 -223447.0524 211.2459 -3364.1641 -3048.1295 921491.4634 -3364.1641 -3048.1295 ENERGY: 5 13036.3493 26178.7950 4962.9626 158.6498 -352372.2980 25088.6262 0.0000 0.0000 59867.7844 -223079.1309 217.7825 -282946.9152 -223360.7371 217.7825 -2383.2339 -2851.6449 921491.4634 -2383.2339 -2851.6449 ENERGY: 6 18385.4957 25630.3461 5063.5878 191.5051 -349783.2223 25459.6294 0.0000 0.0000 52507.9933 -222544.6648 191.0096 -275052.6582 -223356.7152 191.0096 -2314.8218 -2605.9946 921491.4634 -2314.8218 -2605.9946 ENERGY: 7 27980.6008 23734.7915 5141.9525 220.6179 -347598.0130 25887.6534 0.0000 0.0000 42953.1286 -221679.2683 156.2517 -264632.3969 -223352.8554 156.2517 -2593.7691 -2341.6011 921491.4634 -2593.7691 -2341.6011 ENERGY: 8 28660.4004 21173.3706 5194.4399 243.5492 -345793.3011 26266.0174 0.0000 0.0000 42465.0707 -221790.4529 154.4763 -264255.5237 -223296.4331 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011 ENERGY: 9 20060.8537 18806.4011 5223.1938 258.7496 -344109.9403 26591.7245 0.0000 0.0000 50541.8171 -222627.2005 183.8572 -273169.0176 -223230.8087 183.8572 -1151.0633 -1886.9948 921491.4634 -1151.0633 -1886.9948 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 14350.7486 17395.0176 5234.2194 265.4605 -342745.2672 26963.6414 0.0000 0.0000 55373.6415 -223162.5381 201.4341 -278536.1796 -223232.0104 201.4341 -586.8334 -1656.6309 921491.4634 -586.8334 -1656.6309 ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0266 27435.0793 0.0000 0.0000 49899.6949 -222651.4170 181.5214 -272551.1119 -223231.3829 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296 ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2133 27945.8074 0.0000 0.0000 40727.6954 -221906.7862 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 -221841.4602 139.5596 -260205.9772 -223110.9488 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511 ENERGY: 14 18229.5293 21618.1813 5255.0116 219.9345 -339811.4722 28840.3575 0.0000 0.0000 43120.5707 -222527.8873 156.8608 -265648.4580 -223112.7585 156.8608 -1024.8387 -790.0064 921491.4634 -1024.8387 -790.0064 ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9011 29330.1986 0.0000 0.0000 46274.3874 -222871.0551 168.3335 -269145.4425 -223114.1848 168.3335 -276.1130 -654.0185 921491.4634 -276.1130 -654.0185 ENERGY: 16 18533.5985 21379.4766 5286.3853 177.1317 -341073.7438 29909.1296 0.0000 0.0000 43310.7888 -222477.2333 157.5527 -265788.0221 -223107.6653 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016 ENERGY: 17 24285.5816 20685.3759 5300.2791 158.0483 -342718.3076 30497.9364 0.0000 0.0000 39857.6662 -221933.4200 144.9912 -261791.0863 -223067.7882 144.9912 -418.5180 -445.9262 921491.4634 -418.5180 -445.9262 ENERGY: 18 23242.4117 20468.5288 5310.2673 142.6286 -344641.7091 31004.0211 0.0000 0.0000 42309.0086 -222164.8431 153.9085 -264473.8516 -223068.8515 153.9085 -264.8020 -408.6302 921491.4634 -264.8020 -408.6302 ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5496 31434.4322 0.0000 0.0000 47714.3022 -222798.8271 173.5715 -270513.1293 -223071.3656 173.5715 41.9015 -392.2664 921491.4634 41.9015 -392.2664 LDB: ============= START OF LOAD BALANCING ============== 13.0491 LDB: ============== END OF LOAD BALANCING =============== 13.0492 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13.0496 TIMING: 20 CPU: 10.4828, 0.475614/step Wall: 10.4828, 0.475614/step, 0.0634152 hours remaining, 3217.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 17965.5059 22054.9968 5321.8173 125.9640 -348206.1515 31862.6111 0.0000 0.0000 47960.4281 -222914.8282 174.4669 -270875.2563 -223082.7606 174.4669 -133.8115 -346.5459 921491.4634 -133.8115 -346.5459 ENERGY: 21 24039.1423 23261.1505 5329.8150 124.9653 -349366.5697 32291.6370 0.0000 0.0000 42039.3836 -222280.4759 152.9277 -264319.8595 -223063.1337 152.9277 -740.3954 -247.6204 921491.4634 -740.3954 -247.6204 ENERGY: 22 27739.0451 24128.7772 5344.8281 128.0343 -349763.5535 32625.8383 0.0000 0.0000 37948.0934 -221848.9372 138.0447 -259797.0306 -223062.3007 138.0447 -901.2300 -130.9897 921491.4634 -901.2300 -130.9897 ENERGY: 23 23247.6166 24272.4991 5370.4269 134.1642 -349332.6446 32798.0362 0.0000 0.0000 41280.9382 -222228.9633 150.1687 -263509.9015 -223063.4052 150.1687 -121.6534 -27.8474 921491.4634 -121.6534 -27.8474 ENERGY: 24 16511.8017 23459.5972 5407.7262 142.1780 -348420.3087 32880.6042 0.0000 0.0000 47144.4570 -222873.9444 171.4986 -270018.4014 -223056.8663 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533 ENERGY: 25 16917.9802 21778.2434 5454.8988 151.0023 -347594.2602 32989.6205 0.0000 0.0000 47486.3028 -222816.2123 172.7421 -270302.5151 -223053.2179 172.7421 1272.0518 195.5279 921491.4634 1272.0518 195.5279 ENERGY: 26 23581.2555 19675.3687 5506.8492 159.5877 -347249.8436 33136.3761 0.0000 0.0000 43029.5317 -222160.8746 156.5296 -265190.4063 -223051.5349 156.5296 769.4263 319.1966 921491.4634 769.4263 319.1966 ENERGY: 27 26456.6584 17946.7066 5557.4986 167.2901 -347403.8185 33225.3823 0.0000 0.0000 42147.2259 -221903.0567 153.3200 -264050.2826 -223051.1656 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 15396.3270 18061.9472 5634.3634 178.8635 -348340.9353 33114.0513 0.0000 0.0000 52817.3032 -223138.0797 192.1348 -275955.3829 -223013.8478 192.1348 -116.7880 392.2540 921491.4634 -116.7880 392.2540 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 18751.3177 19659.9906 5655.0732 182.5488 -348790.2987 33060.9284 0.0000 0.0000 48617.0317 -222863.4083 176.8554 -271480.4400 -223014.4702 176.8554 -820.6934 415.3193 921491.4634 -820.6934 415.3193 ENERGY: 31 27694.5951 21259.1819 5664.2790 184.9293 -348929.5884 33008.3021 0.0000 0.0000 39136.7131 -221981.5878 142.3686 -261118.3009 -223012.7194 142.3686 -1451.9807 460.8912 921491.4634 -1451.9807 460.8912 ENERGY: 32 30068.2853 22087.7452 5665.1959 186.2529 -348469.1900 32843.5147 0.0000 0.0000 35956.7802 -221661.4158 130.8009 -257618.1960 -222879.6159 130.8009 -898.8256 477.0667 921491.4634 -898.8256 477.0667 ENERGY: 33 21814.4412 21866.1207 5662.7076 186.8472 -347503.8046 32533.7071 0.0000 0.0000 43073.5125 -222366.4681 156.6896 -265439.9807 -222875.1214 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050 ENERGY: 34 13147.3107 20822.2764 5661.3994 187.1344 -346393.9751 32190.4000 0.0000 0.0000 51261.5111 -223123.9430 186.4753 -274385.4542 -222873.5745 186.4753 2726.2718 368.4769 921491.4634 2726.2718 368.4769 ENERGY: 35 14939.6595 19533.2380 5664.6046 187.4826 -345707.8424 31926.7433 0.0000 0.0000 50536.7216 -222919.3928 183.8387 -273456.1144 -222870.5853 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950 ENERGY: 36 23992.4071 18619.4977 5673.2513 188.1412 -345737.5535 31727.7259 0.0000 0.0000 43465.0627 -222071.4677 158.1140 -265536.5304 -222792.6597 158.1140 1784.3268 140.1452 921491.4634 1784.3268 140.1452 ENERGY: 37 27662.2270 18555.9996 5686.0165 189.1736 -346400.2315 31489.4429 0.0000 0.0000 41035.8278 -221781.5440 149.2771 -262817.3718 -222776.0506 149.2771 189.9686 -80.8845 921491.4634 189.9686 -80.8845 ENERGY: 38 21417.9356 19485.8051 5699.4394 190.5896 -347297.8749 31169.4569 0.0000 0.0000 46867.8923 -222466.7558 170.4925 -269334.6482 -222782.6198 170.4925 -1003.8463 -364.7808 921491.4634 -1003.8463 -364.7808 ENERGY: 39 14905.2239 21194.3324 5709.6116 192.2159 -348062.9361 30838.9348 0.0000 0.0000 52072.4156 -223150.2020 189.4251 -275222.6176 -222787.6442 189.4251 -2066.3975 -633.0732 921491.4634 -2066.3975 -633.0732 TIMING: 40 CPU: 19.9909, 0.475405/step Wall: 19.9909, 0.475405/step, 0.0607462 hours remaining, 3218.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 18175.3607 23091.9465 5712.9374 193.7351 -348398.4383 30569.2891 0.0000 0.0000 47793.1194 -222862.0501 173.8582 -270655.1695 -222794.4437 173.8582 -3285.9428 -815.4643 921491.4634 -3285.9428 -815.4643 ENERGY: 41 27454.8770 24388.3754 5707.1933 194.7033 -347996.2241 30319.6952 0.0000 0.0000 37998.4751 -221932.9048 138.2280 -259931.3799 -222755.1648 138.2280 -3958.3724 -910.5637 921491.4634 -3958.3724 -910.5637 ENERGY: 42 30245.9365 24360.9625 5691.6440 194.6822 -346664.6373 29990.2515 0.0000 0.0000 34554.7185 -221626.4420 125.7006 -256181.1605 -222751.8056 125.7006 -2976.0493 -957.7116 921491.4634 -2976.0493 -957.7116 ENERGY: 43 22419.9626 22840.1581 5668.3987 193.3183 -344561.3427 29565.6875 0.0000 0.0000 41572.6525 -222301.1651 151.2299 -263873.8176 -222749.5270 151.2299 -409.4030 -982.8641 921491.4634 -409.4030 -982.8641 ENERGY: 44 13688.4096 20366.1989 5642.0670 190.5057 -342301.7067 29147.7409 0.0000 0.0000 50206.1687 -223060.6159 182.6362 -273266.7846 -222789.1128 182.6362 2147.6094 -988.8248 921491.4634 2147.6094 -988.8248 ENERGY: 45 14321.4099 17966.5587 5618.8540 186.4749 -340529.7787 28826.5124 0.0000 0.0000 50723.4105 -222886.5583 184.5178 -273609.9687 -222752.6209 184.5178 3021.8265 -984.7720 921491.4634 3021.8265 -984.7720 ENERGY: 46 21810.6588 16543.1497 5604.0209 181.6747 -339671.2258 28584.9900 0.0000 0.0000 44777.2512 -222169.4805 162.8873 -266946.7317 -222751.4824 162.8873 1989.9577 -1018.5225 921491.4634 1989.9577 -1018.5225 ENERGY: 47 25437.8369 16504.7275 5601.0153 176.7222 -339657.9450 28339.0468 0.0000 0.0000 41682.3532 -221916.2432 151.6289 -263598.5964 -222754.8497 151.6289 54.8289 -1124.4910 921491.4634 54.8289 -1124.4910 ENERGY: 48 21357.5060 17642.4096 5610.4033 172.2811 -340167.0769 28053.2905 0.0000 0.0000 44880.0447 -222451.1418 163.2613 -267331.1864 -222747.8061 163.2613 -1888.5356 -1283.7456 921491.4634 -1888.5356 -1283.7456 ENERGY: 49 16985.3515 19390.5976 5630.3277 169.0122 -340784.2163 27774.0614 0.0000 0.0000 47923.0135 -222911.8524 174.3308 -270834.8659 -222725.3127 174.3308 -3676.9793 -1433.1005 921491.4634 -3676.9793 -1433.1005 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 19512.3275 21075.3037 5656.6882 167.3307 -341202.9166 27544.8543 0.0000 0.0000 44585.1128 -222661.2994 162.1884 -267246.4122 -222726.3508 162.1884 -5131.5005 -1515.5730 921491.4634 -5131.5005 -1515.5730 ENERGY: 51 25615.9433 22157.8701 5684.9275 167.4747 -341126.1279 27328.9661 0.0000 0.0000 38129.3339 -222041.6123 138.7040 -260170.9462 -222724.6096 138.7040 -5492.8749 -1521.8809 921491.4634 -5492.8749 -1521.8809 ENERGY: 52 26599.5776 22300.8007 5710.5529 169.4115 -340421.7968 27055.6870 0.0000 0.0000 36644.3526 -221941.4145 133.3021 -258585.7672 -222664.4104 133.3021 -4033.2856 -1479.3806 921491.4634 -4033.2856 -1479.3806 ENERGY: 53 20876.6368 21508.4523 5730.1472 172.8903 -339217.4844 26725.0591 0.0000 0.0000 41780.5339 -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 17325.1625 18996.7298 5745.1677 182.3524 -337579.2204 26194.8264 0.0000 0.0000 46522.3672 -222612.6145 169.2356 -269134.9816 -222618.0514 169.2356 2924.0340 -1225.8965 921491.4634 2924.0340 -1225.8965 ENERGY: 56 21834.7096 18663.5591 5743.6590 187.2691 -338017.4582 26036.1974 0.0000 0.0000 43350.8709 -222201.1932 157.6986 -265552.0641 -222594.3333 157.6986 2523.1282 -1193.8778 921491.4634 2523.1282 -1193.8778 ENERGY: 57 22701.7347 19414.2156 5740.7572 191.7056 -339107.6098 25882.7604 0.0000 0.0000 42990.4500 -222185.9861 156.3874 -265176.4362 -222571.6336 156.3874 977.8010 -1232.6113 921491.4634 977.8010 -1232.6113 ENERGY: 58 19883.4031 20861.6710 5739.1627 195.2453 -340404.3081 25718.1138 0.0000 0.0000 45412.5622 -222594.1499 165.1984 -268006.7122 -222577.8453 165.1984 -1125.6285 -1313.5157 921491.4634 -1125.6285 -1313.5157 ENERGY: 59 19374.3744 22284.0261 5740.2029 197.5683 -341451.8758 25574.1727 0.0000 0.0000 45544.2648 -222737.2667 165.6775 -268281.5314 -222582.7241 165.6775 -3411.1337 -1378.9660 921491.4634 -3411.1337 -1378.9660 TIMING: 60 CPU: 29.4884, 0.474874/step Wall: 29.4884, 0.474874/step, 0.0580401 hours remaining, 3218.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 23449.5631 23017.6822 5743.3644 198.4364 -341915.2509 25462.3565 0.0000 0.0000 41666.5931 -222377.2552 151.5716 -264043.8483 -222570.6178 151.5716 -5200.1105 -1391.6025 921491.4634 -5200.1105 -1391.6025 ENERGY: 61 26674.7927 22795.6788 5746.9986 197.7625 -341507.2979 25336.2700 0.0000 0.0000 38754.3265 -222001.4689 140.9776 -260755.7954 -222554.3354 140.9776 -5512.1720 -1343.6393 921491.4634 -5512.1720 -1343.6393 ENERGY: 62 23713.3996 21736.8998 5748.3994 195.5102 -340178.4241 25148.9603 0.0000 0.0000 41422.2907 -222212.9641 150.6829 -263635.2548 -222552.0909 150.6829 -3887.3628 -1256.6182 921491.4634 -3887.3628 -1256.6182 ENERGY: 63 17514.2894 20290.2286 5745.1998 191.8569 -338254.7869 24925.5375 0.0000 0.0000 46858.5846 -222729.0903 170.4587 -269587.6748 -222547.7677 170.4587 -1126.2162 -1146.3290 921491.4634 -1126.2162 -1146.3290 ENERGY: 64 15617.7658 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 1265.5617 -1044.2089 921491.4634 1265.5617 -1044.2089 ENERGY: 65 19705.6387 18234.5067 5720.3377 182.0597 -335286.5204 24621.7011 0.0000 0.0000 44429.9443 -222392.3323 161.6239 -266822.2766 -222559.5547 161.6239 2327.6923 -981.2891 921491.4634 2327.6923 -981.2891 ENERGY: 66 23379.3198 18178.8888 5700.6416 177.0884 -335167.4132 24541.0361 0.0000 0.0000 41150.1724 -222040.2661 149.6930 -263190.4384 -222559.7129 149.6930 2143.8305 -1012.9654 921491.4634 2143.8305 -1012.9654 ENERGY: 67 21519.5824 18700.7266 5680.7505 172.8625 -335835.2249 24451.2304 0.0000 0.0000 43013.1052 -222296.9673 156.4699 -265310.0724 -222563.8339 156.4699 1146.4321 -1149.3075 921491.4634 1146.4321 -1149.3075 ENERGY: 68 17680.6162 19473.4214 5665.6119 169.8446 -336816.7451 24355.0772 0.0000 0.0000 46695.1031 -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 -337777.7072 24286.5633 0.0000 0.0000 45946.9670 -222779.0629 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 -338344.4668 24244.1912 0.0000 0.0000 40895.8147 -222251.1809 148.7677 -263146.9955 -222565.8443 148.7677 -4812.4046 -1724.3819 921491.4634 -4812.4046 -1724.3819 ENERGY: 71 28189.8264 19687.0900 5681.7657 169.8512 -338280.6764 24173.9254 0.0000 0.0000 38448.3173 -221929.9004 139.8644 -260378.2176 -222566.4521 139.8644 -5473.5667 -1853.2190 921491.4634 -5473.5667 -1853.2190 ENERGY: 72 23727.6572 18857.6813 5706.8665 172.6037 -337528.2065 24038.3798 0.0000 0.0000 42738.3503 -222286.6677 155.4704 -265025.0180 -222525.8449 155.4704 -4315.3029 -1947.4862 921491.4634 -4315.3029 -1947.4862 ENERGY: 73 16493.2848 18282.5326 5736.5768 176.3701 -336410.7712 23875.1232 0.0000 0.0000 48993.3020 -222853.5816 178.2242 -271846.8836 -222501.3402 178.2242 -2196.1795 -1993.4479 921491.4634 -2196.1795 -1993.4479 ENERGY: 74 14920.3256 18445.5881 5765.7962 180.7323 -335459.2338 23754.9617 0.0000 0.0000 49505.8492 -222885.9808 180.0887 -272391.8299 -222496.3763 180.0887 -495.0838 -2003.1168 921491.4634 -495.0838 -2003.1168 ENERGY: 75 19899.6435 19448.4298 5789.8058 185.2404 -335174.0287 23698.7353 0.0000 0.0000 43811.0535 -222341.1205 159.3726 -266152.1740 -222492.3612 159.3726 105.3885 -2013.1492 921491.4634 105.3885 -2013.1492 ENERGY: 76 24088.0853 20909.5964 5804.9697 189.4305 -335690.6754 23665.5789 0.0000 0.0000 39065.9954 -221967.0191 142.1114 -261033.0145 -222445.7223 142.1114 -89.2495 -2070.9252 921491.4634 -89.2495 -2070.9252 ENERGY: 77 22199.2675 22223.0497 5809.9321 192.8995 -336701.6738 23613.9739 0.0000 0.0000 40464.2915 -222198.2596 147.1980 -262662.5510 -222417.3393 147.1980 -599.8259 -2169.1062 921491.4634 -599.8259 -2169.1062 ENERGY: 78 17886.0019 22851.3492 5805.4285 195.2662 -337741.3158 23553.3821 0.0000 0.0000 44753.0527 -222696.8353 162.7993 -267449.8880 -222421.1607 162.7993 -1412.5336 -2278.9368 921491.4634 -1412.5336 -2278.9368 ENERGY: 79 18108.1444 22595.1005 5794.6681 196.2478 -338412.9961 23516.3124 0.0000 0.0000 45459.4052 -222743.1176 165.3688 -268202.5228 -222423.9076 165.3688 -2660.1326 -2353.4764 921491.4634 -2660.1326 -2353.4764 TIMING: 80 CPU: 38.9747, 0.474317/step Wall: 38.9747, 0.474317/step, 0.055337 hours remaining, 3218.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 23193.1684 21560.0611 5781.8893 195.6591 -338486.0881 23496.1343 0.0000 0.0000 41930.4060 -222328.7697 152.5313 -264259.1758 -222421.6003 152.5313 -3928.2140 -2382.1056 921491.4634 -3928.2140 -2382.1056 ENERGY: 81 26423.0615 20084.9470 5771.1022 193.5009 -337763.9086 23440.7320 0.0000 0.0000 39839.6519 -222010.9130 144.9257 -261850.5649 -222384.6118 144.9257 -4377.6860 -2356.2322 921491.4634 -4377.6860 -2356.2322 ENERGY: 82 23281.9358 18596.7907 5764.2397 189.9463 -336325.0808 23318.6737 0.0000 0.0000 42895.4653 -222278.0293 156.0419 -265173.4946 -222383.3810 156.0419 -3616.8099 -2297.6228 921491.4634 -3616.8099 -2297.6228 ENERGY: 83 17463.4115 17611.3784 5761.4800 185.4557 -334548.5449 23165.5264 0.0000 0.0000 47631.4998 -222729.7931 173.2703 -270361.2929 -222380.7999 173.2703 -2245.6201 -2209.9239 921491.4634 -2245.6201 -2209.9239 ENERGY: 84 15692.0180 17521.7593 5761.2958 180.7102 -333070.6342 23043.3534 0.0000 0.0000 48072.9174 -222798.5800 174.8761 -270871.4974 -222420.9190 174.8761 -1264.6407 -2119.1646 921491.4634 -1264.6407 -2119.1646 ENERGY: 85 19034.4749 18377.7082 5761.3316 176.5397 -332350.3362 22972.2187 0.0000 0.0000 43641.9416 -222386.1215 158.7574 -266028.0631 -222396.4595 158.7574 -1101.4911 -2031.8233 921491.4634 -1101.4911 -2031.8233 ENERGY: 86 22361.2996 19720.3242 5758.5583 173.6091 -332514.8437 22921.5212 0.0000 0.0000 39480.2342 -222099.2971 143.6182 -261579.5314 -222396.4726 143.6182 -1408.4309 -1992.0456 921491.4634 -1408.4309 -1992.0456 ENERGY: 87 21898.5873 20858.8153 5750.7775 172.4431 -333299.4427 22859.7331 0.0000 0.0000 39513.3019 -222245.7845 143.7385 -261759.0864 -222398.3220 143.7385 -1739.2136 -2002.6067 921491.4634 -1739.2136 -2002.6067 ENERGY: 88 19807.2125 21236.1263 5737.2297 173.3188 -334313.4194 22793.0785 0.0000 0.0000 42007.3339 -222559.1197 152.8111 -264566.4536 -222408.9126 152.8111 -2036.3959 -2043.8955 921491.4634 -2036.3959 -2043.8955 ENERGY: 89 20138.2923 20745.5547 5719.3133 176.3160 -335202.8321 22743.6988 0.0000 0.0000 43113.7497 -222565.9073 156.8360 -265679.6570 -222389.0011 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 22711.6048 19691.0677 5699.8921 181.1111 -335712.1130 22705.2745 0.0000 0.0000 42377.6758 -222345.4868 154.1583 -264723.1627 -222389.2090 154.1583 -2670.9832 -2080.5818 921491.4634 -2670.9832 -2080.5818 ENERGY: 91 23737.5988 18627.1146 5683.0577 187.2277 -335678.4156 22643.5818 0.0000 0.0000 42539.3830 -222260.4519 154.7466 -264799.8350 -222388.3578 154.7466 -2499.0953 -2078.8098 921491.4634 -2499.0953 -2078.8098 ENERGY: 92 21523.8220 18060.4537 5672.6738 194.0387 -335129.0785 22543.7115 0.0000 0.0000 44665.3079 -222469.0709 162.4801 -267134.3788 -222389.6059 162.4801 -1910.9683 -2078.9076 921491.4634 -1910.9683 -2078.9076 ENERGY: 93 18788.3597 18281.5995 5671.3717 200.9119 -334319.2924 22433.7892 0.0000 0.0000 46311.8833 -222631.3771 168.4699 -268943.2604 -222367.8861 168.4699 -1385.1718 -2068.2565 921491.4634 -1385.1718 -2068.2565 ENERGY: 94 18530.9328 19242.9915 5679.4418 207.1113 -333693.3061 22351.2077 0.0000 0.0000 45144.9170 -222536.7040 164.2248 -267681.6210 -222367.0865 164.2248 -1347.2600 -2063.4575 921491.4634 -1347.2600 -2063.4575 ENERGY: 95 20040.4586 20654.3436 5695.3527 212.0383 -333603.6977 22302.2586 0.0000 0.0000 42387.6997 -222311.5463 154.1948 -264699.2460 -222367.4634 154.1948 -1793.7082 -2083.6407 921491.4634 -1793.7082 -2083.6407 ENERGY: 96 20584.1064 22050.3788 5716.0483 215.1945 -334091.8991 22265.7316 0.0000 0.0000 40970.7076 -222289.7317 149.0402 -263260.4393 -222356.3661 149.0402 -2389.6990 -2142.8255 921491.4634 -2389.6990 -2142.8255 ENERGY: 97 19809.1309 22949.2011 5737.7476 216.2279 -334886.9640 22225.8322 0.0000 0.0000 41505.2398 -222443.5846 150.9847 -263948.8244 -222346.5816 150.9847 -2891.9374 -2214.1665 921491.4634 -2891.9374 -2214.1665 ENERGY: 98 19979.7557 22958.8352 5756.3117 214.8681 -335616.8430 22188.2114 0.0000 0.0000 41993.4227 -222525.4383 152.7605 -264518.8609 -222347.6398 152.7605 -3206.5490 -2272.3421 921491.4634 -3206.5490 -2272.3421 ENERGY: 99 22029.8952 22024.0794 5768.5777 211.0972 -336009.8229 22159.4701 0.0000 0.0000 41425.1769 -222391.5264 150.6934 -263816.7033 -222348.0705 150.6934 -3235.8098 -2296.7687 921491.4634 -3235.8098 -2296.7687 LDB: ============= START OF LOAD BALANCING ============== 51.0266 LDB: Largest compute 200 load 0.428213 is 1.2% of average load 36.839617 LDB: Average compute 0.051624 is 0.1% of average load 36.839617 LDB: Partitioning computes with target load 3.683962 LDB: Increased migratable compute count from 2736 to 2736 LDB: Largest unpartitionable compute is 0.055928 LDB: ============== END OF LOAD BALANCING =============== 51.0287 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51.0296 Info: Initial time: 4 CPUs 0.474767 s/step 5.49499 days/ns 3219.25 MB memory TIMING: 100 CPU: 48.4511, 0.473817/step Wall: 48.4511, 0.473817/step, 0.0526464 hours remaining, 3219.246094 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 5773.0376 205.1509 -335896.4621 22125.7987 0.0000 0.0000 41455.8051 -222273.9950 150.8048 -263729.8001 -222326.1725 150.8048 -2788.3919 -2294.3880 921491.4634 -2788.3919 -2294.3880 ENERGY: 101 22287.2999 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 -1880.2673 -2262.6846 921491.4634 -1880.2673 -2262.6846 ENERGY: 102 19420.3335 17951.6560 5762.8059 188.8891 -334088.2233 21980.7896 0.0000 0.0000 46153.7218 -222630.0274 167.8946 -268783.7492 -222317.3982 167.8946 -924.5795 -2215.2271 921491.4634 -924.5795 -2215.2271 ENERGY: 103 18429.6589 17794.2510 5753.5002 180.0834 -332765.4445 21898.9792 0.0000 0.0000 46061.5884 -222647.3834 167.5594 -268708.9718 -222315.0115 167.5594 -521.9323 -2162.1475 921491.4634 -521.9323 -2162.1475 ENERGY: 104 20135.5162 18313.1192 5745.4365 171.9705 -331716.6193 21838.6802 0.0000 0.0000 43114.8218 -222397.0749 156.8399 -265511.8967 -222300.0343 156.8399 -904.7452 -2132.5694 921491.4634 -904.7452 -2132.5694 ENERGY: 105 21674.8147 19112.5119 5740.5773 165.3638 -331353.5905 21791.8563 0.0000 0.0000 40663.3131 -222205.1534 147.9220 -262868.4664 -222297.2862 147.9220 -1781.0302 -2140.0925 921491.4634 -1781.0302 -2140.0925 ENERGY: 106 20688.3525 19760.1603 5739.0355 160.9482 -331684.6912 21743.4749 0.0000 0.0000 41270.8908 -222321.8290 150.1322 -263592.7198 -222299.8103 150.1322 -2687.8655 -2192.8737 921491.4634 -2687.8655 -2192.8737 ENERGY: 107 18828.1851 20041.3660 5739.7936 159.1631 -332486.5661 21693.8616 0.0000 0.0000 43452.4231 -222571.7736 158.0680 -266024.1967 -222302.3924 158.0680 -3435.4055 -2264.9714 921491.4634 -3435.4055 -2264.9714 ENERGY: 108 19374.7527 19955.6335 5740.9974 160.1493 -333435.9264 21654.4583 0.0000 0.0000 43952.1728 -222597.7625 159.8859 -266549.9353 -222305.0564 159.8859 -3989.5483 -2325.7046 921491.4634 -3989.5483 -2325.7046 ENERGY: 109 22394.0521 19651.8555 5740.7059 163.7566 -334323.6679 21623.9120 0.0000 0.0000 42380.9038 -222368.4820 154.1701 -264749.3857 -222289.2483 154.1701 -4162.2877 -2354.5142 921491.4634 -4162.2877 -2354.5142 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 24310.7313 19315.3192 5736.8740 169.5643 -334907.1601 21583.6717 0.0000 0.0000 41568.0398 -222222.9599 151.2131 -263790.9997 -222288.3778 151.2131 -3608.1962 -2356.1915 921491.4634 -3608.1962 -2356.1915 ENERGY: 111 22660.5936 19186.3868 5728.6091 176.9885 -335028.8262 21518.8536 0.0000 0.0000 43385.4035 -222371.9910 157.8242 -265757.3945 -222286.8996 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 -222628.7633 166.8291 -268489.5818 -222302.4568 166.8291 -894.2293 -2309.1963 921491.4634 -894.2293 -2309.1963 ENERGY: 113 18216.1582 20180.8084 5702.4491 194.0323 -334046.4825 21376.2232 0.0000 0.0000 45761.5815 -222615.2300 166.4681 -268376.8114 -222273.7401 166.4681 -55.6424 -2273.8624 921491.4634 -55.6424 -2273.8624 ENERGY: 114 19843.9972 21062.4095 5689.3793 202.2945 -333472.4289 21337.7637 0.0000 0.0000 42964.6870 -222371.8977 156.2937 -265336.5846 -222272.2452 156.2937 -128.5962 -2261.6570 921491.4634 -128.5962 -2261.6570 ENERGY: 115 21448.4484 21679.6562 5680.2429 209.5308 -333239.9679 21316.4508 0.0000 0.0000 40710.1056 -222195.5332 148.0922 -262905.6388 -222272.7006 148.0922 -905.3246 -2296.5620 921491.4634 -905.3246 -2296.5620 ENERGY: 116 20838.2582 21694.4196 5677.2615 215.2237 -333429.0368 21301.4964 0.0000 0.0000 41385.0931 -222317.2843 150.5476 -263702.3774 -222276.5257 150.5476 -2000.5238 -2380.1423 921491.4634 -2000.5238 -2380.1423 ENERGY: 117 19309.7303 21105.1712 5681.4214 219.0426 -333858.2253 21295.0742 0.0000 0.0000 43733.0003 -222514.7855 159.0886 -266247.7857 -222254.7025 159.0886 -3196.9892 -2479.5443 921491.4634 -3196.9892 -2479.5443 ENERGY: 118 19488.7485 20180.1711 5691.5867 220.7069 -334305.8418 21303.6951 0.0000 0.0000 44852.5144 -222568.4191 163.1611 -267420.9335 -222257.5958 163.1611 -4287.8518 -2560.8626 921491.4634 -4287.8518 -2560.8626 ENERGY: 119 21608.8170 19327.4368 5705.7183 220.1523 -334582.5767 21318.6507 0.0000 0.0000 43971.5398 -222430.2618 159.9564 -266401.8015 -222258.7219 159.9564 -4948.0951 -2603.4635 921491.4634 -4948.0951 -2603.4635 LDB: ============= START OF LOAD BALANCING ============== 60.4864 LDB: ============== END OF LOAD BALANCING =============== 60.4864 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60.4869 TIMING: 120 CPU: 57.9061, 0.472753/step Wall: 57.9061, 0.472753/step, 0.0499017 hours remaining, 3219.386719 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 42838.0030 -222342.5510 155.8329 -265180.5540 -222260.9693 155.8329 -4802.3839 -2609.8232 921491.4634 -4802.3839 -2609.8232 ENERGY: 121 22753.8286 18833.9839 5735.1155 213.1885 -334109.3886 21287.1663 0.0000 0.0000 42902.9082 -222383.1975 156.0690 -265286.1058 -222238.8455 156.0690 -3789.7329 -2573.0323 921491.4634 -3789.7329 -2573.0323 ENERGY: 122 20911.3204 19183.7910 5744.9150 207.6394 -333246.0910 21235.0876 0.0000 0.0000 43471.2678 -222492.0697 158.1365 -265963.3375 -222236.2048 158.1365 -2259.2351 -2503.9465 921491.4634 -2259.2351 -2503.9465 ENERGY: 123 19716.6567 19702.2261 5748.9495 201.5075 -332195.6664 21181.3173 0.0000 0.0000 43159.1486 -222485.8609 157.0011 -265645.0095 -222233.3015 157.0011 -827.7758 -2423.1751 921491.4634 -827.7758 -2423.1751 ENERGY: 124 19701.7330 20151.8502 5747.1965 195.4812 -331340.9823 21138.0468 0.0000 0.0000 42008.6529 -222398.0217 152.8159 -264406.6746 -222234.8508 152.8159 8.3516 -2371.2952 921491.4634 8.3516 -2371.2952 ENERGY: 125 19961.8489 20319.7043 5741.5018 190.2907 -331002.3874 21106.9631 0.0000 0.0000 41347.6160 -222334.4627 150.4113 -263682.0787 -222218.5351 150.4113 16.1240 -2370.5229 921491.4634 16.1240 -2370.5229 ENERGY: 126 19913.8780 20060.3740 5734.4100 186.3237 -331257.3387 21089.4917 0.0000 0.0000 41888.6056 -222384.2555 152.3792 -264272.8611 -222220.0403 152.3792 -757.3345 -2430.8872 921491.4634 -757.3345 -2430.8872 ENERGY: 127 20034.1247 19457.5519 5728.8730 183.8512 -331985.2680 21088.4980 0.0000 0.0000 43047.2721 -222445.0972 156.5941 -265492.3692 -222223.2517 156.5941 -2122.5053 -2533.3235 921491.4634 -2122.5053 -2533.3235 ENERGY: 128 20681.9269 18818.3078 5727.0308 182.9174 -332977.2828 21101.0436 0.0000 0.0000 44006.3125 -222459.7438 160.0829 -266466.0563 -222232.5707 160.0829 -3698.9565 -2655.1908 921491.4634 -3698.9565 -2655.1908 ENERGY: 129 21368.2886 18554.7976 5729.8505 183.4688 -333997.8251 21115.0501 0.0000 0.0000 44607.0894 -222439.2802 162.2683 -267046.3695 -222215.2565 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 21553.6087 18898.7762 5736.4508 185.0194 -334776.0138 21118.0423 0.0000 0.0000 44811.1497 -222472.9667 163.0106 -267284.1164 -222216.5364 163.0106 -5536.0556 -2842.3154 921491.4634 -5536.0556 -2842.3154 ENERGY: 131 21530.9956 19804.6628 5745.0872 187.0957 -335083.2645 21105.7069 0.0000 0.0000 44221.5103 -222488.2059 160.8657 -266709.7162 -222215.1805 160.8657 -5164.7864 -2872.9597 921491.4634 -5164.7864 -2872.9597 ENERGY: 132 21696.5184 20951.9797 5753.4447 189.2233 -334841.7368 21081.3851 0.0000 0.0000 42732.1266 -222437.0590 155.4477 -265169.1856 -222222.8146 155.4477 -4015.6411 -2856.5553 921491.4634 -4015.6411 -2856.5553 ENERGY: 133 21569.7011 21939.4305 5759.4053 191.1377 -334187.7138 21049.8506 0.0000 0.0000 41346.5715 -222331.6171 150.4075 -263678.1886 -222209.0242 150.4075 -2436.6193 -2806.2333 921491.4634 -2436.6193 -2806.2333 ENERGY: 134 20380.1719 22407.7421 5761.0449 192.4922 -333420.8524 21018.0949 0.0000 0.0000 41320.1609 -222341.1455 150.3114 -263661.3064 -222206.0447 150.3114 -846.9780 -2759.4267 921491.4634 -846.9780 -2759.4267 ENERGY: 135 18735.1491 22221.9400 5757.7067 193.2251 -332860.3439 20999.0422 0.0000 0.0000 42497.1277 -222456.1530 154.5929 -264953.2807 -222204.4870 154.5929 191.9084 -2745.1432 921491.4634 191.9084 -2745.1432 ENERGY: 136 18381.4538 21453.0791 5750.0867 193.4037 -332655.7486 21006.3295 0.0000 0.0000 43348.3541 -222523.0417 157.6894 -265871.3958 -222211.0693 157.6894 198.1851 -2776.3543 921491.4634 198.1851 -2776.3543 ENERGY: 137 19975.5715 20347.8312 5740.3098 193.2572 -332832.5916 21040.1067 0.0000 0.0000 43092.4470 -222443.0682 156.7585 -265535.5152 -222209.8937 156.7585 -927.2502 -2841.0685 921491.4634 -927.2502 -2841.0685 ENERGY: 138 21874.8525 19195.4801 5730.8549 192.8766 -333203.4341 21083.5324 0.0000 0.0000 42784.9639 -222340.8738 155.6399 -265125.8377 -222213.1814 155.6399 -2704.7054 -2927.3525 921491.4634 -2704.7054 -2927.3525 ENERGY: 139 22116.0296 18330.1124 5724.2505 192.4679 -333575.3361 21115.6333 0.0000 0.0000 43705.6789 -222391.1635 158.9892 -266096.8424 -222217.3488 158.9892 -4443.4108 -3015.1528 921491.4634 -4443.4108 -3015.1528 TIMING: 140 CPU: 67.3549, 0.472438/step Wall: 67.3549, 0.472438/step, 0.0472438 hours remaining, 3219.683594 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 17997.1578 5722.1741 192.2140 -333726.9443 21127.4061 0.0000 0.0000 45144.2514 -222551.1434 164.2224 -267695.3948 -222224.0363 164.2224 -5617.7628 -3080.3639 921491.4634 -5617.7628 -3080.3639 ENERGY: 141 20605.2148 18251.9195 5725.3083 192.2642 -333525.1326 21120.3061 0.0000 0.0000 45039.8864 -222590.2333 163.8427 -267630.1197 -222215.3921 163.8427 -6017.5040 -3087.0006 921491.4634 -6017.5040 -3087.0006 ENERGY: 142 21702.7401 18860.4299 5732.9228 192.6003 -332879.0283 21093.2714 0.0000 0.0000 42868.0674 -222428.9964 155.9422 -265297.0638 -222213.3922 155.9422 -5532.0378 -3029.5547 921491.4634 -5532.0378 -3029.5547 ENERGY: 143 22457.6180 19468.7637 5743.5741 193.1827 -331957.5934 21040.0378 0.0000 0.0000 40797.9947 -222256.4225 148.4119 -263054.4172 -222209.6225 148.4119 -4179.8279 -2928.5088 921491.4634 -4179.8279 -2928.5088 ENERGY: 144 21007.3339 19787.0058 5755.2166 193.9151 -331097.8395 20965.2215 0.0000 0.0000 41087.3102 -222301.8363 149.4643 -263389.1466 -222194.0939 149.4643 -2265.2408 -2825.3503 921491.4634 -2265.2408 -2825.3503 ENERGY: 145 18390.7599 19760.7603 5765.7577 194.6436 -330692.1921 20892.9233 0.0000 0.0000 43191.0818 -222496.2654 157.1173 -265687.3473 -222180.9591 157.1173 -495.5028 -2742.5238 921491.4634 -495.5028 -2742.5238 ENERGY: 146 17494.3905 19517.0964 5773.0763 195.1974 -330883.4473 20850.7305 0.0000 0.0000 44468.0627 -222584.8935 161.7626 -267052.9562 -222180.0851 161.7626 380.5833 -2698.3695 921491.4634 380.5833 -2698.3695 ENERGY: 147 19349.0815 19284.4053 5776.1299 195.3841 -331633.2789 20843.7953 0.0000 0.0000 43729.9297 -222454.5533 159.0775 -266184.4830 -222180.7854 159.0775 12.4497 -2697.6200 921491.4634 12.4497 -2697.6200 ENERGY: 148 21731.1609 19240.1452 5775.1361 195.0156 -332748.3460 20852.0478 0.0000 0.0000 42647.1433 -222307.6972 155.1386 -264954.8405 -222173.9042 155.1386 -1313.5161 -2742.2255 921491.4634 -1313.5161 -2742.2255 ENERGY: 149 22154.0981 19476.6233 5771.6403 193.9272 -333952.9656 20853.5364 0.0000 0.0000 43165.2619 -222337.8784 157.0234 -265503.1403 -222149.8012 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 19956.3835 5767.3089 192.0924 -334899.3755 20845.5771 0.0000 0.0000 44606.5897 -222515.5245 162.2665 -267122.1142 -222153.2667 162.2665 -4472.9374 -2881.9211 921491.4634 -4472.9374 -2881.9211 ENERGY: 151 20656.1100 20586.9276 5763.7530 189.5631 -335303.4338 20835.7247 0.0000 0.0000 44710.6378 -222560.7176 162.6450 -267271.3554 -222155.1380 162.6450 -5407.8407 -2907.6330 921491.4634 -5407.8407 -2907.6330 ENERGY: 152 21757.0224 21203.4202 5761.8055 186.4838 -335072.1086 20820.7501 0.0000 0.0000 42914.6704 -222427.9562 156.1118 -265342.6267 -222175.0514 156.1118 -5552.0273 -2878.0876 921491.4634 -5552.0273 -2878.0876 ENERGY: 153 22396.4537 21618.6021 5761.5688 183.0547 -334307.6858 20787.1624 0.0000 0.0000 41296.2810 -222264.5630 150.2245 -263560.8440 -222152.0202 150.2245 -4765.4777 -2800.4122 921491.4634 -4765.4777 -2800.4122 ENERGY: 154 20952.1344 21640.3345 5761.9239 179.5647 -333344.9133 20735.3659 0.0000 0.0000 41746.1292 -222329.4607 151.8609 -264075.5899 -222148.7914 151.8609 -3178.1875 -2707.3606 921491.4634 -3178.1875 -2707.3606 ENERGY: 155 18734.5491 21249.5938 5761.4993 176.3183 -332564.0953 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 18312.4483 20599.9072 5758.8570 173.6449 -332218.9144 20684.3829 0.0000 0.0000 44137.5523 -222552.1218 160.5603 -266689.6741 -222166.8047 160.5603 -219.5095 -2571.5313 921491.4634 -219.5095 -2571.5313 ENERGY: 157 20043.0837 19943.2664 5753.0946 171.8900 -332363.0656 20715.7865 0.0000 0.0000 43325.6935 -222410.2509 157.6070 -265735.9444 -222155.5008 157.6070 -38.8543 -2554.7665 921491.4634 -38.8543 -2554.7665 ENERGY: 158 21695.0846 19425.3238 5743.5667 171.3409 -332829.8100 20761.5805 0.0000 0.0000 42713.6821 -222319.2314 155.3806 -265032.9135 -222157.3219 155.3806 -715.5935 -2586.7969 921491.4634 -715.5935 -2586.7969 ENERGY: 159 21695.6536 19084.6409 5730.9315 172.1899 -333376.4005 20800.7929 0.0000 0.0000 43483.6005 -222408.5912 158.1814 -265892.1916 -222160.0968 158.1814 -1882.1013 -2660.7875 921491.4634 -1882.1013 -2660.7875 TIMING: 160 CPU: 76.7901, 0.471761/step Wall: 76.7901, 0.471761/step, 0.0445552 hours remaining, 3219.957031 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 18859.3046 5717.0749 174.4915 -333735.9156 20833.5471 0.0000 0.0000 44515.8596 -222542.3533 161.9365 -267058.2130 -222175.6787 161.9365 -3202.8706 -2752.7604 921491.4634 -3202.8706 -2752.7604 ENERGY: 161 21561.6002 18685.5961 5704.9782 178.2042 -333710.7599 20865.7132 0.0000 0.0000 44220.7113 -222493.9567 160.8628 -266714.6680 -222160.9739 160.8628 -4385.1102 -2823.4851 921491.4634 -4385.1102 -2823.4851 ENERGY: 162 22512.8125 18508.1494 5697.2826 183.0024 -333202.6499 20887.8857 0.0000 0.0000 43070.6067 -222342.9105 156.6790 -265413.5172 -222161.4907 156.6790 -5004.1554 -2859.8870 921491.4634 -5004.1554 -2859.8870 ENERGY: 163 21937.9852 18346.8658 5696.1509 188.4544 -332368.8226 20884.6196 0.0000 0.0000 43005.6962 -222309.0506 156.4429 -265314.7467 -222160.7802 156.4429 -4776.8220 -2868.7270 921491.4634 -4776.8220 -2868.7270 ENERGY: 164 19652.8065 18261.0401 5702.5306 194.0206 -331567.4470 20861.9109 0.0000 0.0000 44426.5345 -222468.6037 161.6115 -266895.1382 -222170.9032 161.6115 -3836.1732 -2870.4449 921491.4634 -3836.1732 -2870.4449 ENERGY: 165 18074.0950 18343.8151 5716.1638 199.2019 -331183.0465 20849.6743 0.0000 0.0000 45425.8565 -222574.2399 165.2468 -268000.0964 -222153.1697 165.2468 -2737.5185 -2867.1446 921491.4634 -2737.5185 -2867.1446 ENERGY: 166 18979.7068 18650.1654 5734.9735 203.3281 -331407.1001 20870.8940 0.0000 0.0000 44483.6890 -222484.3434 161.8194 -266968.0324 -222151.2326 161.8194 -1964.3634 -2870.3839 921491.4634 -1964.3634 -2870.3839 ENERGY: 167 21026.8305 19216.2867 5755.9248 205.8794 -332212.1859 20917.6389 0.0000 0.0000 42775.8062 -222313.8194 155.6066 -265089.6256 -222150.5297 155.6066 -1671.2498 -2889.5868 921491.4634 -1671.2498 -2889.5868 ENERGY: 168 21619.4181 19999.6889 5775.3367 206.4584 -333382.4926 20963.4338 0.0000 0.0000 42492.3350 -222325.8217 154.5754 -264818.1567 -222149.7708 154.5754 -1735.9904 -2933.5976 921491.4634 -1735.9904 -2933.5976 ENERGY: 169 20648.4665 20870.4069 5789.9166 204.9287 -334596.5070 20994.5723 0.0000 0.0000 43600.1909 -222488.0252 158.6055 -266088.2161 -222133.5316 158.6055 -2095.8776 -2988.7947 921491.4634 -2095.8776 -2988.7947 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 20485.0014 21574.3800 5797.0542 201.1981 -335480.2502 21017.8094 0.0000 0.0000 43834.2688 -222570.5383 159.4570 -266404.8071 -222135.2421 159.4570 -2696.1968 -3030.4960 921491.4634 -2696.1968 -3030.4960 ENERGY: 171 22225.3641 21884.1725 5796.1347 195.5169 -335757.0015 21036.7488 0.0000 0.0000 42205.8539 -222413.2105 153.5333 -264619.0644 -222135.5892 153.5333 -3373.1626 -3035.3577 921491.4634 -3373.1626 -3035.3577 ENERGY: 172 23612.5242 21689.2903 5788.4217 188.3823 -335345.7508 21036.2039 0.0000 0.0000 40787.7257 -222243.2027 148.3745 -263030.9283 -222132.3043 148.3745 -3754.4379 -3004.4812 921491.4634 -3754.4379 -3004.4812 ENERGY: 173 22089.5492 21081.4670 5776.7002 180.5475 -334414.6777 21003.0505 0.0000 0.0000 41986.3986 -222296.9647 152.7350 -264283.3633 -222121.1461 152.7350 -3608.5985 -2944.3813 921491.4634 -3608.5985 -2944.3813 ENERGY: 174 18699.8472 20250.6916 5763.7521 172.7179 -333314.9341 20954.5022 0.0000 0.0000 44924.4953 -222548.9278 163.4230 -267473.4232 -222120.6680 163.4230 -3086.0086 -2871.4630 921491.4634 -3086.0086 -2871.4630 ENERGY: 175 17219.9374 19455.5735 5752.1494 165.6559 -332464.6995 20928.3118 0.0000 0.0000 46291.0145 -222652.0570 168.3940 -268943.0716 -222120.1887 168.3940 -2676.4053 -2794.4451 921491.4634 -2676.4053 -2794.4451 ENERGY: 176 19195.1037 18891.7629 5743.5896 160.0071 -332124.2129 20943.2096 0.0000 0.0000 44722.5121 -222468.0279 162.6882 -267190.5400 -222127.3371 162.6882 -2658.3219 -2727.5044 921491.4634 -2658.3219 -2727.5044 ENERGY: 177 21863.3195 18664.1736 5738.9484 156.2659 -332371.2414 20981.6519 0.0000 0.0000 42714.2625 -222252.6197 155.3827 -264966.8822 -222125.5138 155.3827 -2870.6845 -2681.8089 921491.4634 -2870.6845 -2681.8089 ENERGY: 178 21917.7900 18733.9560 5737.6245 154.5770 -332975.2979 21015.2133 0.0000 0.0000 43101.1545 -222314.9826 156.7902 -265416.1371 -222126.1323 156.7902 -2936.2256 -2665.7682 921491.4634 -2936.2256 -2665.7682 ENERGY: 179 20058.5720 19018.0841 5738.2698 154.9022 -333648.1822 21038.3004 0.0000 0.0000 45070.9164 -222569.1374 163.9556 -267640.0538 -222127.1795 163.9556 -2805.2708 -2668.3444 921491.4634 -2805.2708 -2668.3444 TIMING: 180 CPU: 86.2146, 0.471222/step Wall: 86.2146, 0.471222/step, 0.0418864 hours remaining, 3219.957031 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 19770.2943 19384.7965 5738.8341 156.9935 -334084.3525 21065.2917 0.0000 0.0000 45324.2214 -222643.9210 164.8771 -267968.1425 -222142.6343 164.8771 -2684.8630 -2671.3560 921491.4634 -2684.8630 -2671.3560 ENERGY: 181 22122.8095 19693.8084 5737.3498 160.4696 -334134.1969 21097.1423 0.0000 0.0000 42906.0430 -222416.5744 156.0804 -265322.6174 -222134.4680 156.0804 -2655.0379 -2656.7563 921491.4634 -2655.0379 -2656.7563 ENERGY: 182 23922.3457 19800.0774 5732.0748 164.8150 -333691.2984 21109.5294 0.0000 0.0000 40770.0180 -222192.4382 148.3101 -262962.4562 -222132.7633 148.3101 -2461.5987 -2635.7203 921491.4634 -2461.5987 -2635.7203 ENERGY: 183 22149.3487 19677.1535 5722.7616 169.5349 -332921.8737 21084.4912 0.0000 0.0000 41834.8234 -222283.7605 152.1836 -264118.5840 -222131.2588 152.1836 -1990.8046 -2626.5157 921491.4634 -1990.8046 -2626.5157 ENERGY: 184 18376.8755 19424.9916 5710.5469 174.1844 -332181.9082 21042.4479 0.0000 0.0000 44880.5528 -222572.3091 163.2631 -267452.8619 -222144.6142 163.2631 -1576.6175 -2645.2274 921491.4634 -1576.6175 -2645.2274 ENERGY: 185 16957.7743 19234.6873 5697.7241 178.4155 -331895.6963 21023.9444 0.0000 0.0000 46149.4988 -222653.6518 167.8792 -268803.1507 -222128.1656 167.8792 -1752.9882 -2679.2077 921491.4634 -1752.9882 -2679.2077 ENERGY: 186 19266.0405 19234.9571 5686.4352 181.9571 -332240.0938 21043.7460 0.0000 0.0000 44391.5887 -222435.3692 161.4844 -266826.9579 -222129.2888 161.4844 -2596.4731 -2731.4263 921491.4634 -2596.4731 -2731.4263 ENERGY: 187 22073.2967 19471.4303 5678.7398 184.6336 -333156.1128 21076.9265 0.0000 0.0000 42449.0056 -222222.0801 154.4178 -264671.0858 -222130.9080 154.4178 -3641.8535 -2802.0867 921491.4634 -3641.8535 -2802.0867 ENERGY: 188 22101.1830 19886.6773 5676.0120 186.3502 -334382.7612 21093.9045 0.0000 0.0000 43113.1615 -222325.4727 156.8338 -265438.6342 -222135.3909 156.8338 -4316.2656 -2887.0592 921491.4634 -4316.2656 -2887.0592 ENERGY: 189 20394.2462 20391.8601 5678.8863 187.1154 -335558.5041 21096.5841 0.0000 0.0000 45245.6388 -222564.1732 164.5912 -267809.8120 -222116.4324 164.5912 -4451.6371 -2950.0787 921491.4634 -4451.6371 -2950.0787 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 20342.0726 20848.4447 5686.3598 187.0164 -336318.7433 21106.5488 0.0000 0.0000 45533.2635 -222615.0375 165.6375 -268148.3010 -222116.1591 165.6375 -4141.9212 -2962.8210 921491.4634 -4141.9212 -2962.8210 ENERGY: 191 22534.8505 21157.2825 5696.5257 186.2614 -336419.5251 21124.8645 0.0000 0.0000 43330.7337 -222389.0067 157.6253 -265719.7405 -222114.1141 157.6253 -3471.5978 -2915.5481 921491.4634 -3471.5978 -2915.5481 ENERGY: 192 23768.4830 21244.3746 5706.8010 185.1520 -335814.4791 21125.1404 0.0000 0.0000 41560.2538 -222224.2741 151.1848 -263784.5279 -222108.6418 151.1848 -2412.4656 -2830.7902 921491.4634 -2412.4656 -2830.7902 ENERGY: 193 21710.8594 21097.1072 5714.9848 184.0569 -334711.3258 21092.9043 0.0000 0.0000 42578.8349 -222332.5782 154.8901 -264911.4131 -222093.8902 154.8901 -1181.4694 -2735.1546 921491.4634 -1181.4694 -2735.1546 ENERGY: 194 18383.3648 20711.5282 5719.3482 183.2863 -333492.4631 21054.1041 0.0000 0.0000 44867.8137 -222573.0179 163.2168 -267440.8316 -222092.1688 163.2168 -314.8315 -2651.4482 921491.4634 -314.8315 -2651.4482 ENERGY: 195 17581.7010 20169.9816 5719.7968 183.0839 -332603.8309 21048.2210 0.0000 0.0000 45307.7486 -222593.2980 164.8171 -267901.0465 -222091.6061 164.8171 -398.0877 -2592.7756 921491.4634 -398.0877 -2592.7756 ENERGY: 196 19755.8661 19594.9321 5717.4229 183.5644 -332319.6953 21082.8579 0.0000 0.0000 43603.6156 -222381.4362 158.6180 -265985.0518 -222096.3128 158.6180 -1480.5938 -2574.8091 921491.4634 -1480.5938 -2574.8091 ENERGY: 197 21700.3670 19122.7581 5714.1451 184.7200 -332668.2733 21129.4588 0.0000 0.0000 42574.3655 -222242.4588 154.8738 -264816.8243 -222086.7181 154.8738 -3040.7435 -2596.5494 921491.4634 -3040.7435 -2596.5494 ENERGY: 198 21224.0061 18800.3006 5711.3574 186.3640 -333385.5001 21161.1534 0.0000 0.0000 43911.2865 -222391.0321 159.7372 -266302.3186 -222090.4393 159.7372 -4381.6808 -2646.7679 921491.4634 -4381.6808 -2646.7679 ENERGY: 199 20113.4048 18634.4040 5710.3429 188.2374 -334151.8590 21182.1777 0.0000 0.0000 45722.9590 -222600.3331 166.3276 -268323.2921 -222093.2752 166.3276 -5152.2285 -2691.5412 921491.4634 -5152.2285 -2691.5412 LDB: ============= START OF LOAD BALANCING ============== 98.2211 LDB: Largest compute 200 load 0.423497 is 1.2% of average load 36.647113 LDB: Average compute 0.051352 is 0.1% of average load 36.647113 LDB: TIME 98.2231 LOAD: AVG 36.6471 MAX 37.7342 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.34 MB LDB: TIME 98.2252 LOAD: AVG 36.6471 MAX 37.555 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.34 MB LDB: ============== END OF LOAD BALANCING =============== 98.2271 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.2302 Info: Initial time: 4 CPUs 0.471881 s/step 5.46159 days/ns 3221.2 MB memory TIMING: 200 CPU: 95.6491, 0.471726/step Wall: 95.6491, 0.471726/step, 0.0393105 hours remaining, 3221.199219 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 21073.6837 18595.6350 5711.8747 190.0258 -334670.2811 21209.9248 0.0000 0.0000 45319.1602 -222569.9770 164.8586 -267889.1372 -222114.5243 164.8586 -5241.8526 -2703.6812 921491.4634 -5241.8526 -2703.6812 ENERGY: 201 23380.1030 18674.3334 5716.2802 191.4189 -334751.7131 21239.1341 0.0000 0.0000 43222.4696 -222327.9740 157.2315 -265550.4436 -222100.1076 157.2315 -4546.2005 -2661.1900 921491.4634 -4546.2005 -2661.1900 ENERGY: 202 23622.8117 18850.8451 5722.5980 192.1474 -334305.3006 21243.2752 0.0000 0.0000 42432.5588 -222241.0644 154.3580 -264673.6232 -222096.8288 154.3580 -3005.0519 -2588.0013 921491.4634 -3005.0519 -2588.0013 ENERGY: 203 20743.8945 19130.0391 5729.2400 192.0764 -333501.9371 21215.8254 0.0000 0.0000 44059.6986 -222431.1631 160.2771 -266490.8617 -222093.6424 160.2771 -1046.8257 -2512.4434 921491.4634 -1046.8257 -2512.4434 ENERGY: 204 17862.6123 19486.9557 5734.1463 191.2124 -332722.2200 21188.8403 0.0000 0.0000 45629.4719 -222628.9810 165.9875 -268258.4529 -222116.7002 165.9875 452.9933 -2462.2929 921491.4634 452.9933 -2462.2929 ENERGY: 205 18189.0789 19868.9414 5735.7153 189.6741 -332398.2550 21197.9186 0.0000 0.0000 44690.7149 -222526.2118 162.5725 -267216.9266 -222099.8061 162.5725 731.8536 -2447.6353 921491.4634 731.8536 -2447.6353 ENERGY: 206 20668.8900 20170.9985 5732.9811 187.6404 -332716.3433 21241.8391 0.0000 0.0000 42439.0584 -222274.9357 154.3816 -264713.9941 -222100.3398 154.3816 -230.6567 -2488.2937 921491.4634 -230.6567 -2488.2937 ENERGY: 207 21693.8031 20338.2889 5726.5434 185.3060 -333603.9790 21289.9002 0.0000 0.0000 42143.6914 -222226.4460 153.3072 -264370.1373 -222103.0933 153.3072 -1896.3477 -2585.9682 921491.4634 -1896.3477 -2585.9682 ENERGY: 208 20293.2703 20371.8902 5718.1572 182.8654 -334789.2376 21322.2410 0.0000 0.0000 44428.6270 -222472.1865 161.6191 -266900.8135 -222122.6314 161.6191 -3669.0641 -2719.7951 921491.4634 -3669.0641 -2719.7951 ENERGY: 209 19428.8171 20325.0057 5710.3389 180.5135 -335910.2412 21349.5045 0.0000 0.0000 46273.6801 -222642.3816 168.3309 -268916.0617 -222106.7901 168.3309 -5197.7274 -2836.6305 921491.4634 -5197.7274 -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 21385.1735 20194.2567 5705.3139 178.4614 -336615.7768 21385.1096 0.0000 0.0000 45251.4335 -222516.0282 164.6123 -267767.4617 -222108.2016 164.6123 -6091.3663 -2896.2627 921491.4634 -6091.3663 -2896.2627 ENERGY: 211 24099.1929 19985.8631 5704.9373 176.9105 -336667.8928 21415.1477 0.0000 0.0000 43031.7285 -222254.1129 156.5376 -265285.8414 -222106.8542 156.5376 -5900.2978 -2885.1010 921491.4634 -5900.2978 -2885.1010 ENERGY: 212 23739.2710 19730.8222 5710.0295 176.0352 -336013.6228 21412.5983 0.0000 0.0000 42995.1637 -222249.7028 156.4046 -265244.8665 -222104.2320 156.4046 -4424.1004 -2820.3211 921491.4634 -4424.1004 -2820.3211 ENERGY: 213 20150.2161 19524.5249 5720.1722 175.9508 -334874.6444 21380.5552 0.0000 0.0000 45418.7804 -222504.4449 165.2210 -267923.2253 -222097.3836 165.2210 -2174.3118 -2725.0841 921491.4634 -2174.3118 -2725.0841 ENERGY: 214 17315.5528 19421.7449 5733.3059 176.6827 -333645.3937 21358.4486 0.0000 0.0000 46958.4702 -222681.1887 170.8220 -269639.6588 -222093.7409 170.8220 -143.6685 -2626.0579 921491.4634 -143.6685 -2626.0579 ENERGY: 215 18210.5053 19441.9744 5746.5772 178.1492 -332787.3323 21379.5597 0.0000 0.0000 45302.6746 -222527.8918 164.7987 -267830.5665 -222091.0449 164.7987 784.0015 -2554.0368 921491.4634 784.0015 -2554.0368 ENERGY: 216 20973.4715 19522.5062 5756.9571 180.1770 -332560.1063 21436.4836 0.0000 0.0000 42442.1788 -222248.3320 154.3930 -264690.5108 -222073.6158 154.3930 420.9902 -2541.5429 921491.4634 420.9902 -2541.5429 ENERGY: 217 21778.3867 19581.4821 5762.2416 182.5517 -333010.6761 21497.2706 0.0000 0.0000 41983.6750 -222225.0685 152.7251 -264208.7435 -222064.4467 152.7251 -882.1699 -2598.7245 921491.4634 -882.1699 -2598.7245 ENERGY: 218 20165.9158 19540.0891 5761.2415 184.9927 -333856.1152 21546.6561 0.0000 0.0000 44178.6836 -222478.5363 160.7099 -266657.2199 -222068.8157 160.7099 -2628.0654 -2703.9748 921491.4634 -2628.0654 -2703.9748 ENERGY: 219 19429.8641 19413.3932 5754.3577 187.2447 -334778.0714 21596.8809 0.0000 0.0000 45751.9298 -222644.4010 166.4329 -268396.3308 -222073.1722 166.4329 -4457.7334 -2810.5238 921491.4634 -4457.7334 -2810.5238 TIMING: 220 CPU: 105.086, 0.471825/step Wall: 105.086, 0.471825/step, 0.0366975 hours remaining, 3221.199219 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 21580.9145 19260.1137 5743.1672 189.1021 -335473.8435 21655.3185 0.0000 0.0000 44539.5740 -222505.6536 162.0227 -267045.2276 -222092.6290 162.0227 -5898.3513 -2876.6577 921491.4634 -5898.3513 -2876.6577 ENERGY: 221 24234.7392 19146.8279 5730.1601 190.4777 -335718.7277 21699.4245 0.0000 0.0000 42467.0189 -222250.0794 154.4833 -264717.0983 -222077.7836 154.4833 -6342.7098 -2884.3552 921491.4634 -6342.7098 -2884.3552 ENERGY: 222 23735.1224 19085.7308 5717.7679 191.2893 -335388.9915 21700.3077 0.0000 0.0000 42702.0389 -222256.7344 155.3383 -264958.7733 -222075.6639 155.3383 -5368.7279 -2838.7016 921491.4634 -5368.7279 -2838.7016 ENERGY: 223 20286.4336 19110.8426 5708.3528 191.5579 -334633.3913 21665.5243 0.0000 0.0000 45168.7532 -222501.9270 164.3115 -267670.6802 -222072.2458 164.3115 -3322.8075 -2753.9474 921491.4634 -3322.8075 -2753.9474 ENERGY: 224 17721.9817 19276.3017 5703.4616 191.3517 -333831.1559 21637.4893 0.0000 0.0000 46650.8781 -222649.6918 169.7031 -269300.5699 -222098.2848 169.7031 -1151.0968 -2650.6854 921491.4634 -1151.0968 -2650.6854 ENERGY: 225 18451.5606 19639.7348 5703.5482 190.8347 -333424.4647 21647.4589 0.0000 0.0000 45301.5806 -222489.7470 164.7947 -267791.3276 -222079.9381 164.7947 226.2575 -2563.9720 921491.4634 226.2575 -2563.9720 ENERGY: 226 20569.7730 20147.6373 5707.2430 190.0457 -333606.5694 21686.9381 0.0000 0.0000 43034.1678 -222270.7645 156.5465 -265304.9323 -222078.6805 156.5465 530.9034 -2526.3323 921491.4634 530.9034 -2526.3323 ENERGY: 227 21011.1676 20670.4531 5712.3895 189.0770 -334317.7220 21728.2284 0.0000 0.0000 42721.7945 -222284.6121 155.4101 -265006.4065 -222080.2099 155.4101 -104.6488 -2553.6074 921491.4634 -104.6488 -2553.6074 ENERGY: 228 19866.2929 21035.8343 5716.6482 188.0081 -335312.4267 21761.2924 0.0000 0.0000 44242.5385 -222501.8125 160.9422 -266744.3509 -222102.7894 160.9422 -1440.0182 -2625.9673 921491.4634 -1440.0182 -2625.9673 ENERGY: 229 19874.0814 21137.5586 5718.5477 187.0043 -336264.4469 21796.8120 0.0000 0.0000 44976.5836 -222573.8592 163.6124 -267550.4428 -222086.0491 163.6124 -3234.4609 -2710.7215 921491.4634 -3234.4609 -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 21999.2457 20926.2537 5717.1889 185.9786 -336838.6566 21834.6451 0.0000 0.0000 43751.0552 -222424.2895 159.1543 -266175.3447 -222088.6910 159.1543 -4902.3782 -2766.0557 921491.4634 -4902.3782 -2766.0557 ENERGY: 231 23806.6619 20470.3273 5713.0793 184.9073 -336794.0753 21849.7234 0.0000 0.0000 42506.4014 -222262.9748 154.6266 -264769.3762 -222089.4823 154.6266 -5730.6844 -2773.7615 921491.4634 -5730.6844 -2773.7615 ENERGY: 232 22812.6532 19886.6602 5707.7133 183.7520 -336072.1016 21820.0136 0.0000 0.0000 43315.5692 -222345.7402 157.5701 -265661.3094 -222098.2755 157.5701 -5301.5937 -2731.4985 921491.4634 -5301.5937 -2731.4985 ENERGY: 233 20035.6404 19318.2043 5703.4910 182.6157 -334889.2831 21760.7376 0.0000 0.0000 45350.0987 -222538.4953 164.9712 -267888.5940 -222089.6822 164.9712 -3899.2116 -2646.7386 921491.4634 -3899.2116 -2646.7386 ENERGY: 234 18553.6064 18856.0076 5702.3325 181.3395 -333642.4871 21712.9299 0.0000 0.0000 46049.0873 -222587.1840 167.5139 -268636.2712 -222086.3330 167.5139 -2187.7190 -2534.9736 921491.4634 -2187.7190 -2534.9736 ENERGY: 235 19419.0962 18603.4161 5705.8180 179.9133 -332789.1748 21702.6096 0.0000 0.0000 44750.4958 -222427.8258 162.7900 -267178.3216 -222083.1204 162.7900 -820.1733 -2429.4348 921491.4634 -820.1733 -2429.4348 ENERGY: 236 20566.0775 18629.1001 5714.2865 178.3391 -332585.8846 21721.5012 0.0000 0.0000 43477.4013 -222299.1788 158.1588 -265776.5801 -222073.0119 158.1588 -108.6479 -2371.7042 921491.4634 -108.6479 -2371.7042 ENERGY: 237 20196.0057 18940.2031 5726.8243 176.7459 -333068.3185 21749.0157 0.0000 0.0000 43898.3779 -222381.1460 159.6902 -266279.5238 -222063.3606 159.6902 -172.1586 -2373.2011 921491.4634 -172.1586 -2373.2011 ENERGY: 238 19419.4413 19404.0885 5740.6977 175.0128 -333964.3152 21778.9043 0.0000 0.0000 44901.2436 -222544.9271 163.3384 -267446.1706 -222065.9778 163.3384 -987.6013 -2425.5309 921491.4634 -987.6013 -2425.5309 ENERGY: 239 20428.8617 19846.5441 5752.8836 173.1946 -334966.8379 21816.7509 0.0000 0.0000 44416.4633 -222532.1398 161.5749 -266948.6031 -222068.9826 161.5749 -2385.1782 -2499.0795 921491.4634 -2385.1782 -2499.0795 TIMING: 240 CPU: 114.517, 0.471568/step Wall: 114.517, 0.471568/step, 0.0340577 hours remaining, 3221.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 22861.0421 20119.9136 5760.6909 171.4213 -335766.3627 21854.4253 0.0000 0.0000 42641.4775 -222357.3920 155.1180 -264998.8695 -222074.0954 155.1180 -3844.9087 -2568.3896 921491.4634 -3844.9087 -2568.3896 ENERGY: 241 23920.0054 20195.4873 5762.7124 169.9828 -336129.3253 21865.1032 0.0000 0.0000 41957.8934 -222258.1407 152.6313 -264216.0342 -222063.9159 152.6313 -4724.4493 -2616.3453 921491.4634 -4724.4493 -2616.3453 ENERGY: 242 22110.7717 20111.8209 5758.5348 169.0441 -335904.8196 21831.0568 0.0000 0.0000 43526.8718 -222396.7196 158.3388 -265923.5914 -222063.5736 158.3388 -4623.1689 -2633.0913 921491.4634 -4623.1689 -2633.0913 ENERGY: 243 19462.3620 19969.6445 5749.3614 168.8705 -335233.7066 21770.4748 0.0000 0.0000 45537.0689 -222575.9246 165.6513 -268112.9934 -222061.6674 165.6513 -3760.4504 -2614.6992 921491.4634 -3760.4504 -2614.6992 ENERGY: 244 18822.2462 19849.3933 5737.4544 169.6534 -334482.6007 21720.5676 0.0000 0.0000 45629.1662 -222554.1195 165.9864 -268183.2857 -222078.7771 165.9864 -2667.7296 -2573.2149 921491.4634 -2667.7296 -2573.2149 ENERGY: 245 20148.2366 19811.7598 5725.7785 171.4559 -334087.5943 21701.2470 0.0000 0.0000 44168.5248 -222360.5918 160.6730 -266529.1166 -222068.6366 160.6730 -1771.6898 -2533.5454 921491.4634 -1771.6898 -2533.5454 ENERGY: 246 20878.5480 19853.7023 5716.8932 174.1558 -334213.1203 21705.0851 0.0000 0.0000 43600.4182 -222284.3178 158.6063 -265884.7360 -222067.4296 158.6063 -1173.7927 -2523.3912 921491.4634 -1173.7927 -2523.3912 ENERGY: 247 19868.5287 19979.6439 5712.7400 177.5412 -334802.1841 21719.8455 0.0000 0.0000 44912.1911 -222431.6937 163.3782 -267343.8848 -222068.1394 163.3782 -982.9999 -2552.5930 921491.4634 -982.9999 -2552.5930 ENERGY: 248 19035.4926 20164.4295 5713.8450 181.3144 -335623.1353 21746.4311 0.0000 0.0000 46185.9361 -222595.6865 168.0117 -268781.6226 -222090.3127 168.0117 -1359.1247 -2608.3066 921491.4634 -1359.1247 -2608.3066 ENERGY: 249 20484.3306 20353.6193 5719.1623 185.0800 -336433.0068 21788.9034 0.0000 0.0000 45370.8152 -222531.0959 165.0466 -267901.9111 -222082.9711 165.0466 -2308.0288 -2671.2386 921491.4634 -2308.0288 -2671.2386 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 23155.2058 20422.5256 5726.1009 188.5682 -336907.4411 21832.9290 0.0000 0.0000 43252.1659 -222329.9458 157.3395 -265582.1117 -222084.2879 157.3395 -3365.2098 -2722.3880 921491.4634 -3365.2098 -2722.3880 ENERGY: 251 24002.1400 20302.5996 5731.6573 191.5295 -336816.8450 21849.8674 0.0000 0.0000 42475.2392 -222263.8121 154.5132 -264739.0513 -222084.8990 154.5132 -3958.0341 -2753.0724 921491.4634 -3958.0341 -2753.0724 ENERGY: 252 21994.9043 20013.1599 5733.2541 193.8023 -336093.2678 21826.9296 0.0000 0.0000 43905.3720 -222425.8456 159.7157 -266331.2176 -222091.3305 159.7157 -3843.4682 -2758.0339 921491.4634 -3843.4682 -2758.0339 ENERGY: 253 19499.8637 19667.1123 5729.5496 195.2411 -334977.1808 21784.0537 0.0000 0.0000 45520.0192 -222581.3412 165.5893 -268101.3604 -222082.7205 165.5893 -3300.1272 -2735.8132 921491.4634 -3300.1272 -2735.8132 ENERGY: 254 19073.0879 19348.2297 5720.5008 195.9622 -333839.8799 21752.6525 0.0000 0.0000 45220.9196 -222528.5272 164.5013 -267749.4468 -222080.4686 164.5013 -2707.1335 -2696.1701 921491.4634 -2707.1335 -2696.1701 ENERGY: 255 20324.2309 19109.4103 5707.6062 196.0620 -333099.9234 21746.1516 0.0000 0.0000 43667.4213 -222349.0410 158.8501 -266016.4624 -222078.3976 158.8501 -2282.5422 -2662.7814 921491.4634 -2282.5422 -2662.7814 ENERGY: 256 20899.4408 18950.9580 5693.4518 195.6570 -332975.5974 21757.6848 0.0000 0.0000 43181.1612 -222297.2438 157.0812 -265478.4050 -222071.2739 157.0812 -2042.2407 -2664.5198 921491.4634 -2042.2407 -2664.5198 ENERGY: 257 20029.5653 18878.1875 5681.1759 194.7976 -333481.0041 21780.2420 0.0000 0.0000 44488.5468 -222428.4891 161.8371 -266917.0359 -222060.1684 161.8371 -2035.5361 -2692.1442 921491.4634 -2035.5361 -2692.1442 ENERGY: 258 19453.5867 18882.0668 5673.2911 193.6684 -334373.1547 21817.5078 0.0000 0.0000 45796.2578 -222556.7762 166.5942 -268353.0340 -222062.0608 166.5942 -2331.2328 -2737.1919 921491.4634 -2331.2328 -2737.1919 ENERGY: 259 20717.7709 18984.1030 5671.3007 192.3773 -335369.5280 21871.0067 0.0000 0.0000 45431.1556 -222501.8139 165.2661 -267932.9695 -222063.7307 165.2661 -2890.3672 -2780.4961 921491.4634 -2890.3672 -2780.4961 TIMING: 260 CPU: 123.938, 0.471039/step Wall: 123.938, 0.471039/step, 0.0314026 hours remaining, 3221.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 22744.9543 19188.2463 5675.1875 191.0393 -336169.7731 21924.7894 0.0000 0.0000 44083.4306 -222362.1257 160.3634 -266445.5563 -222069.6813 160.3634 -3407.4795 -2810.9877 921491.4634 -3407.4795 -2810.9877 ENERGY: 261 23215.5574 19485.4655 5683.6413 189.7700 -336523.9802 21953.3903 0.0000 0.0000 43676.0233 -222320.1323 158.8814 -265996.1557 -222052.8236 158.8814 -3555.3695 -2822.8647 921491.4634 -3555.3695 -2822.8647 ENERGY: 262 21606.2725 19814.6776 5694.0656 188.7122 -336291.7859 21947.6075 0.0000 0.0000 44601.6345 -222438.8160 162.2485 -267040.4505 -222052.4323 162.2485 -3214.7560 -2810.4636 921491.4634 -3214.7560 -2810.4636 ENERGY: 263 19781.1228 20140.5621 5703.8103 187.9445 -335614.9712 21924.4741 0.0000 0.0000 45349.7771 -222527.2804 164.9700 -267877.0575 -222051.1547 164.9700 -2647.8113 -2773.3902 921491.4634 -2647.8113 -2773.3902 ENERGY: 264 19385.2258 20436.4304 5710.6950 187.5052 -334855.9509 21907.7773 0.0000 0.0000 44751.4784 -222476.8389 162.7936 -267228.3173 -222069.1983 162.7936 -2191.1924 -2723.5293 921491.4634 -2191.1924 -2723.5293 ENERGY: 265 19946.8413 20681.9925 5713.6241 187.4392 -334395.6629 21906.0164 0.0000 0.0000 43607.6373 -222352.1121 158.6326 -265959.7494 -222054.3372 158.6326 -2038.0570 -2683.6033 921491.4634 -2038.0570 -2683.6033 ENERGY: 266 20048.7898 20788.8700 5712.1327 187.6137 -334399.4574 21914.4806 0.0000 0.0000 43399.3794 -222348.1912 157.8750 -265747.5707 -222054.3635 157.8750 -2130.7238 -2664.5955 921491.4634 -2130.7238 -2664.5955 ENERGY: 267 19648.0905 20691.2678 5707.0583 187.8501 -334831.4853 21930.8375 0.0000 0.0000 44220.2165 -222446.1646 160.8610 -266666.3811 -222055.6585 160.8610 -2435.4233 -2662.6782 921491.4634 -2435.4233 -2662.6782 ENERGY: 268 19962.9160 20375.7515 5700.1930 187.9286 -335513.7448 21959.1258 0.0000 0.0000 44823.5375 -222504.2923 163.0557 -267327.8298 -222075.9874 163.0557 -2903.2125 -2658.6180 921491.4634 -2903.2125 -2658.6180 ENERGY: 269 21396.7813 19927.1702 5694.0390 187.7639 -336221.0661 21997.2161 0.0000 0.0000 44586.5098 -222431.5857 162.1935 -267018.0955 -222066.1972 162.1935 -3401.4130 -2647.2949 921491.4634 -3401.4130 -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 22620.1934 19450.9167 5690.3173 187.1618 -336650.6775 22028.8071 0.0000 0.0000 44308.0074 -222365.2737 161.1804 -266673.2811 -222067.0433 161.1804 -3583.3635 -2617.7582 921491.4634 -3583.3635 -2617.7582 ENERGY: 271 22345.5825 19078.8066 5690.0209 186.1610 -336571.7893 22035.2502 0.0000 0.0000 44829.4471 -222406.5211 163.0772 -267235.9682 -222066.8385 163.0772 -3261.2175 -2569.2622 921491.4634 -3261.2175 -2569.2622 ENERGY: 272 21021.5585 18896.0662 5692.8269 184.9335 -335921.4616 22015.0580 0.0000 0.0000 45607.7075 -222503.3110 165.9083 -268111.0184 -222081.1571 165.9083 -2551.9684 -2501.8804 921491.4634 -2551.9684 -2501.8804 ENERGY: 273 20123.2135 18932.9082 5697.5118 183.8526 -334925.7013 21985.5296 0.0000 0.0000 45502.7160 -222499.9695 165.5264 -268002.6855 -222069.0458 165.5264 -1837.1974 -2434.6760 921491.4634 -1837.1974 -2434.6760 ENERGY: 274 20074.7414 19121.4864 5701.6806 183.0070 -333931.6257 21965.2977 0.0000 0.0000 44478.5175 -222406.8951 161.8006 -266885.4126 -222066.8028 161.8006 -1366.5211 -2384.6634 921491.4634 -1366.5211 -2384.6634 ENERGY: 275 20005.4315 19374.0683 5703.3424 182.5376 -333318.5603 21960.8300 0.0000 0.0000 43741.9682 -222350.3824 159.1213 -266092.3506 -222065.7692 159.1213 -1269.7929 -2374.8869 921491.4634 -1269.7929 -2374.8869 ENERGY: 276 19401.8501 19594.7510 5701.2547 182.4904 -333292.1279 21971.0410 0.0000 0.0000 44028.5270 -222412.2138 160.1637 -266440.7408 -222072.9393 160.1637 -1580.1298 -2417.6040 921491.4634 -1580.1298 -2417.6040 ENERGY: 277 19149.2972 19724.7162 5695.5210 182.9396 -333864.3452 21997.2387 0.0000 0.0000 44632.8110 -222481.8216 162.3619 -267114.6325 -222061.0986 162.3619 -2311.7544 -2498.0545 921491.4634 -2311.7544 -2498.0545 ENERGY: 278 20199.4577 19713.7761 5686.9122 183.6585 -334821.1002 22041.3359 0.0000 0.0000 44532.2540 -222463.7059 161.9961 -266995.9599 -222063.4129 161.9961 -3254.8157 -2593.7697 921491.4634 -3254.8157 -2593.7697 ENERGY: 279 21984.3650 19593.9431 5677.5176 184.5187 -335888.5800 22096.4199 0.0000 0.0000 43975.0880 -222376.7277 159.9693 -266351.8158 -222065.2022 159.9693 -4044.3215 -2682.8389 921491.4634 -4044.3215 -2682.8389 TIMING: 280 CPU: 133.35, 0.470613/step Wall: 133.35, 0.470613/step, 0.0287597 hours remaining, 3221.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 22859.3232 19458.4366 5670.0026 185.3899 -336752.6632 22145.1354 0.0000 0.0000 44066.7339 -222367.6417 160.3027 -266434.3755 -222073.4245 160.3027 -4286.3895 -2748.0546 921491.4634 -4286.3895 -2748.0546 ENERGY: 281 22172.5961 19445.1181 5667.0588 186.2206 -337154.6802 22172.1192 0.0000 0.0000 45063.2423 -222448.3251 163.9277 -267511.5673 -222064.8516 163.9277 -3881.2953 -2782.5902 921491.4634 -3881.2953 -2782.5902 ENERGY: 282 20943.7900 19615.5377 5669.9796 186.8360 -336942.5032 22176.7654 0.0000 0.0000 45823.3370 -222526.2575 166.6927 -268349.5945 -222063.3314 166.6927 -2992.3272 -2779.3668 921491.4634 -2992.3272 -2779.3668 ENERGY: 283 20432.1060 19966.6613 5678.8137 187.1634 -336251.9198 22171.0648 0.0000 0.0000 45328.8521 -222487.2585 164.8939 -267816.1106 -222060.8457 164.8939 -2008.7735 -2748.2306 921491.4634 -2008.7735 -2748.2306 ENERGY: 284 20506.3997 20401.8821 5692.0830 187.1346 -335412.6298 22166.2909 0.0000 0.0000 44071.4481 -222387.3915 160.3198 -266458.8396 -222061.5540 160.3198 -1267.2790 -2712.3902 921491.4634 -1267.2790 -2712.3902 ENERGY: 285 20203.3286 20789.9628 5707.3565 186.7145 -334827.1964 22167.0165 0.0000 0.0000 43418.2630 -222354.5545 157.9437 -265772.8176 -222053.5967 157.9437 -1010.8436 -2700.0820 921491.4634 -1010.8436 -2700.0820 ENERGY: 286 19396.6309 20966.5622 5721.5031 185.8229 -334658.1147 22176.6863 0.0000 0.0000 43785.6881 -222425.2212 159.2803 -266210.9093 -222054.0583 159.2803 -1306.7501 -2717.2847 921491.4634 -1306.7501 -2717.2847 ENERGY: 287 19176.1190 20856.7822 5731.9346 184.4714 -334918.1480 22200.2910 0.0000 0.0000 44282.9437 -222485.6059 161.0892 -266768.5497 -222055.7254 161.0892 -2148.9612 -2753.3344 921491.4634 -2148.9612 -2753.3344 ENERGY: 288 20263.2088 20475.2851 5736.9557 182.7335 -335468.3149 22237.9037 0.0000 0.0000 44116.9906 -222455.2376 160.4855 -266572.2281 -222066.9053 160.4855 -3310.5880 -2790.1554 921491.4634 -3310.5880 -2790.1554 ENERGY: 289 21886.4834 19928.6979 5736.1905 180.7560 -336126.9124 22279.0689 0.0000 0.0000 43733.4515 -222382.2642 159.0903 -266115.7157 -222062.2724 159.0903 -4368.9816 -2809.8750 921491.4634 -4368.9816 -2809.8750 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 22615.9846 19325.5266 5730.3279 178.6973 -336571.4576 22308.2174 0.0000 0.0000 44027.4236 -222385.2802 160.1597 -266412.7038 -222063.4684 160.1597 -4815.3288 -2796.0390 921491.4634 -4815.3288 -2796.0390 ENERGY: 291 22115.7704 18802.2910 5721.4122 176.7646 -336554.3560 22315.5629 0.0000 0.0000 44963.0865 -222459.4683 163.5634 -267422.5548 -222063.1774 163.5634 -4450.6675 -2738.1108 921491.4634 -4450.6675 -2738.1108 ENERGY: 292 21262.5911 18472.4018 5712.2431 175.1751 -335987.2703 22302.8783 0.0000 0.0000 45560.3454 -222501.6356 165.7360 -268061.9809 -222072.5162 165.7360 -3435.4156 -2639.3512 921491.4634 -3435.4156 -2639.3512 ENERGY: 293 20783.4660 18411.7345 5705.7252 174.1484 -335092.9708 22279.1181 0.0000 0.0000 45283.4161 -222455.3626 164.7286 -267738.7787 -222061.5456 164.7286 -2166.7336 -2517.2544 921491.4634 -2166.7336 -2517.2544 ENERGY: 294 20398.6126 18589.6439 5703.5791 173.8101 -334179.1788 22254.0798 0.0000 0.0000 44662.2338 -222397.2194 162.4689 -267059.4532 -222058.8852 162.4689 -1006.6040 -2405.5592 921491.4634 -1006.6040 -2405.5592 ENERGY: 295 19706.6741 18924.3585 5706.2255 174.2141 -333602.5016 22236.6567 0.0000 0.0000 44449.5912 -222404.7815 161.6954 -266854.3727 -222057.5862 161.6954 -311.5564 -2335.1538 921491.4634 -311.5564 -2335.1538 ENERGY: 296 19122.8991 19301.4534 5712.5929 175.3096 -333576.4722 22236.1188 0.0000 0.0000 44573.6028 -222454.4956 162.1465 -267028.0985 -222067.3936 162.1465 -347.2081 -2322.9739 921491.4634 -347.2081 -2322.9739 ENERGY: 297 19439.7489 19641.8018 5720.7182 176.9777 -334148.9751 22258.2524 0.0000 0.0000 44466.2679 -222445.2083 161.7561 -266911.4761 -222050.8184 161.7561 -1189.5386 -2359.0875 921491.4634 -1189.5386 -2359.0875 ENERGY: 298 20578.5046 19886.6665 5727.8935 178.9488 -335137.5237 22299.1409 0.0000 0.0000 44067.5346 -222398.8348 160.3056 -266466.3693 -222053.6272 160.3056 -2519.0813 -2427.9309 921491.4634 -2519.0813 -2427.9309 ENERGY: 299 21598.9656 20050.9660 5731.9440 180.9390 -336266.8202 22346.0657 0.0000 0.0000 43977.6324 -222380.3075 159.9785 -266357.9398 -222056.3725 159.9785 -3820.1265 -2506.2687 921491.4634 -3820.1265 -2506.2687 LDB: ============= START OF LOAD BALANCING ============== 145.359 LDB: Largest compute 200 load 0.521395 is 1.1% of average load 45.721434 LDB: Average compute 0.064066 is 0.1% of average load 45.721434 LDB: TIME 145.361 LOAD: AVG 45.7214 MAX 47.1284 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.9 MB LDB: TIME 145.361 LOAD: AVG 45.7214 MAX 47.1284 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3221.9 MB LDB: TIME 145.375 LOAD: AVG 45.7214 MAX 46.1769 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.9 MB LDB: ============== END OF LOAD BALANCING =============== 145.375 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 145.377 Info: Initial time: 4 CPUs 0.470949 s/step 5.4508 days/ns 3221.9 MB memory TIMING: 300 CPU: 142.762, 0.47062/step Wall: 142.762, 0.47062/step, 0.0261456 hours remaining, 3221.898438 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 21869.9884 20174.1889 5731.6695 182.6816 -337209.9032 22385.4779 0.0000 0.0000 44423.7998 -222442.0972 161.6016 -266865.8969 -222076.5868 161.6016 -4600.9410 -2563.6018 921491.4634 -4600.9410 -2563.6018 ENERGY: 301 21754.7701 20299.7852 5727.3852 184.0330 -337665.1001 22409.6625 0.0000 0.0000 44817.7467 -222471.7173 163.0346 -267289.4640 -222059.2467 163.0346 -4657.8465 -2584.2293 921491.4634 -4657.8465 -2584.2293 ENERGY: 302 21723.0649 20395.7908 5720.2599 184.8676 -337483.0152 22416.9291 0.0000 0.0000 44599.2670 -222442.8359 162.2399 -267042.1030 -222057.3398 162.2399 -3958.8649 -2554.2736 921491.4634 -3958.8649 -2554.2736 ENERGY: 303 21512.5327 20430.0801 5712.5286 185.2198 -336784.9548 22409.2048 0.0000 0.0000 44154.6911 -222380.6978 160.6226 -266535.3889 -222054.2087 160.6226 -2717.2718 -2487.9821 921491.4634 -2717.2718 -2487.9821 ENERGY: 304 20579.5054 20379.6044 5706.6112 185.2163 -335895.7341 22392.3086 0.0000 0.0000 44259.5533 -222392.9349 161.0041 -266652.4882 -222063.7236 161.0041 -1310.8208 -2411.5371 921491.4634 -1310.8208 -2411.5371 ENERGY: 305 19294.2487 20267.1925 5704.5649 185.0761 -335184.3673 22377.9874 0.0000 0.0000 44903.5551 -222451.7425 163.3468 -267355.2977 -222049.0628 163.3468 -285.4663 -2359.8439 921491.4634 -285.4663 -2359.8439 ENERGY: 306 18813.6233 20091.4460 5706.8791 184.8700 -334861.4710 22380.1169 0.0000 0.0000 45195.6070 -222488.9287 164.4092 -267684.5357 -222048.9452 164.4092 -34.4473 -2342.9900 921491.4634 -34.4473 -2342.9900 ENERGY: 307 19699.8290 19880.2869 5712.8835 184.6555 -334994.2777 22404.6078 0.0000 0.0000 44676.1364 -222435.8788 162.5195 -267112.0152 -222050.4563 162.5195 -686.7124 -2362.0196 921491.4634 -686.7124 -2362.0196 ENERGY: 308 21066.5787 19666.1167 5720.7564 184.4262 -335495.7178 22443.3089 0.0000 0.0000 44039.4396 -222375.0913 160.2034 -266414.5309 -222060.2283 160.2034 -1960.6041 -2406.6006 921491.4634 -1960.6041 -2406.6006 ENERGY: 309 21696.0234 19507.1878 5728.2464 184.2113 -336171.4699 22480.8020 0.0000 0.0000 44190.3410 -222384.6579 160.7523 -266574.9989 -222050.0296 160.7523 -3383.0056 -2467.8899 921491.4634 -3383.0056 -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 21508.7276 19421.0239 5732.7586 183.9063 -336693.8612 22505.8455 0.0000 0.0000 44871.0067 -222470.5925 163.2284 -267341.5992 -222052.4940 163.2284 -4424.6316 -2515.2223 921491.4634 -4424.6316 -2515.2223 ENERGY: 311 21459.6725 19421.2608 5732.5580 183.4896 -336798.7868 22515.0559 0.0000 0.0000 44986.9606 -222499.7894 163.6502 -267486.7500 -222053.3070 163.6502 -4795.7696 -2523.0993 921491.4634 -4795.7696 -2523.0993 ENERGY: 312 21894.2738 19475.0870 5727.0398 182.9545 -336390.8677 22507.7148 0.0000 0.0000 44171.5547 -222432.2431 160.6840 -266603.7979 -222064.5093 160.6840 -4390.5736 -2479.7746 921491.4634 -4390.5736 -2479.7746 ENERGY: 313 21935.6982 19529.7473 5717.1323 182.3602 -335633.4775 22483.0129 0.0000 0.0000 43439.9888 -222345.5378 158.0227 -265785.5266 -222050.9855 158.0227 -3324.4414 -2406.1160 921491.4634 -3324.4414 -2406.1160 ENERGY: 314 20774.0370 19507.1858 5704.6248 181.6523 -334801.1004 22445.5163 0.0000 0.0000 43813.5136 -222374.5706 159.3815 -266188.0842 -222048.2692 159.3815 -1862.2381 -2326.9766 921491.4634 -1862.2381 -2326.9766 ENERGY: 315 19161.1202 19408.2597 5692.2116 180.8666 -334233.4701 22410.8357 0.0000 0.0000 44907.4427 -222472.7336 163.3609 -267380.1763 -222046.1398 163.3609 -549.3940 -2270.2360 921491.4634 -549.3940 -2270.2360 ENERGY: 316 18669.4292 19303.6208 5682.5271 180.0732 -334172.3640 22398.3988 0.0000 0.0000 45428.4346 -222509.8803 165.2562 -267938.3149 -222062.0707 165.2562 64.5864 -2251.8059 921491.4634 64.5864 -2251.8059 ENERGY: 317 19739.5965 19309.4452 5677.5265 179.4130 -334705.9334 22416.0668 0.0000 0.0000 44959.2153 -222424.6699 163.5493 -267383.8853 -222046.6267 163.5493 -296.1487 -2282.4173 921491.4634 -296.1487 -2282.4173 ENERGY: 318 21109.3874 19471.3043 5677.4840 178.9393 -335675.6973 22454.1809 0.0000 0.0000 44425.4199 -222358.9815 161.6075 -266784.4014 -222048.7803 161.6075 -1378.4199 -2356.1401 921491.4634 -1378.4199 -2356.1401 ENERGY: 319 21567.4384 19787.0343 5681.4413 178.7485 -336801.6065 22496.5473 0.0000 0.0000 44691.1806 -222399.2160 162.5742 -267090.3966 -222051.9248 162.5742 -2725.8798 -2457.2025 921491.4634 -2725.8798 -2457.2025 TIMING: 320 CPU: 151.975, 0.460611/step Wall: 151.975, 0.460611/step, 0.0230306 hours remaining, 3221.898438 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 21393.3838 20196.2691 5687.3971 178.9168 -337738.1156 22532.5474 0.0000 0.0000 45250.4873 -222499.1141 164.6088 -267749.6014 -222076.2068 164.6088 -3895.6022 -2553.5001 921491.4634 -3895.6022 -2553.5001 ENERGY: 321 21615.1675 20628.0219 5693.0806 179.5146 -338181.7099 22557.3345 0.0000 0.0000 45018.7801 -222489.8107 163.7659 -267508.5908 -222064.2784 163.7659 -4609.2359 -2621.5362 921491.4634 -4609.2359 -2621.5362 ENERGY: 322 22179.0069 20957.0457 5696.1855 180.4970 -337965.9624 22565.0703 0.0000 0.0000 43989.5236 -222398.6334 160.0218 -266388.1570 -222063.6573 160.0218 -4596.8829 -2640.5011 921491.4634 -4596.8829 -2640.5011 ENERGY: 323 21976.7004 21085.8080 5695.4506 181.8003 -337194.0739 22550.8103 0.0000 0.0000 43361.4901 -222342.0143 157.7372 -265703.5044 -222061.4462 157.7372 -3808.3604 -2616.6942 921491.4634 -3808.3604 -2616.6942 ENERGY: 324 20558.5066 20952.0213 5690.8581 183.3007 -336170.3970 22520.5741 0.0000 0.0000 43857.2498 -222407.8863 159.5406 -266265.1361 -222068.7482 159.5406 -2506.6898 -2573.6930 921491.4634 -2506.6898 -2573.6930 ENERGY: 325 19096.1751 20584.7377 5683.7433 184.8441 -335297.0508 22494.0544 0.0000 0.0000 44763.3952 -222490.1010 162.8369 -267253.4962 -222060.9512 162.8369 -1264.0242 -2529.6545 921491.4634 -1264.0242 -2529.6545 ENERGY: 326 18959.6361 20052.8004 5675.9627 186.2078 -334820.0100 22490.4168 0.0000 0.0000 44971.8221 -222483.1642 163.5951 -267454.9863 -222059.6108 163.5951 -572.2140 -2503.0557 921491.4634 -572.2140 -2503.0557 ENERGY: 327 20020.7820 19506.2794 5669.7116 187.2139 -334851.2527 22513.0145 0.0000 0.0000 44550.7424 -222403.5089 162.0634 -266954.2513 -222059.8760 162.0634 -657.4990 -2506.5013 921491.4634 -657.4990 -2506.5013 ENERGY: 328 20934.1977 19092.0093 5666.7484 187.7399 -335303.4708 22549.7452 0.0000 0.0000 44493.2355 -222379.7947 161.8542 -266873.0303 -222061.7258 161.8542 -1393.2037 -2547.3517 921491.4634 -1393.2037 -2547.3517 ENERGY: 329 21066.6665 18910.0878 5668.0553 187.7546 -335996.4125 22586.9566 0.0000 0.0000 45124.3164 -222452.5754 164.1499 -267576.8918 -222059.3366 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 21142.6836 18933.5044 5673.1988 187.2569 -336566.3116 22617.7579 0.0000 0.0000 45495.0143 -222516.8956 165.4984 -268011.9100 -222062.1150 165.4984 -3602.9590 -2673.3212 921491.4634 -3602.9590 -2673.3212 ENERGY: 331 21864.6857 19091.0593 5680.9136 186.3262 -336735.1750 22637.2715 0.0000 0.0000 44806.2160 -222468.7028 162.9927 -267274.9188 -222063.3971 162.9927 -4373.7648 -2707.8810 921491.4634 -4373.7648 -2707.8810 ENERGY: 332 22513.8607 19292.8541 5689.3391 185.0892 -336383.5020 22636.4044 0.0000 0.0000 43697.6285 -222368.3260 158.9600 -266065.9545 -222061.8459 158.9600 -4514.5070 -2704.7030 921491.4634 -4514.5070 -2704.7030 ENERGY: 333 21854.9974 19482.7897 5696.6505 183.7309 -335681.4581 22608.9730 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 20023.4848 19603.2613 5701.0454 182.3864 -334880.5299 22564.8642 0.0000 0.0000 44357.3053 -222448.1824 161.3597 -266805.4877 -222049.6959 161.3597 -2855.3037 -2607.1876 921491.4634 -2855.3037 -2607.1876 ENERGY: 335 18726.9583 19647.0447 5701.6423 181.1975 -334325.9452 22528.7346 0.0000 0.0000 45026.6265 -222513.7413 163.7945 -267540.3678 -222047.5430 163.7945 -1753.1267 -2542.6963 921491.4634 -1753.1267 -2542.6963 ENERGY: 336 19127.9134 19639.0993 5698.6022 180.2744 -334271.7854 22519.6998 0.0000 0.0000 44649.6649 -222456.5314 162.4232 -267106.1963 -222055.6200 162.4232 -1093.5004 -2488.8701 921491.4634 -1093.5004 -2488.8701 ENERGY: 337 20420.1632 19649.7062 5693.3319 179.7347 -334824.3557 22536.4223 0.0000 0.0000 43995.5999 -222349.3974 160.0439 -266344.9973 -222040.1023 160.0439 -1064.7182 -2460.5859 921491.4634 -1064.7182 -2460.5859 ENERGY: 338 21007.5745 19722.4643 5687.5590 179.5437 -335808.8620 22564.1945 0.0000 0.0000 44285.9173 -222361.6087 161.1000 -266647.5260 -222041.5956 161.1000 -1500.9498 -2462.8575 921491.4634 -1500.9498 -2462.8575 ENERGY: 339 20742.6011 19892.4866 5683.2969 179.6501 -336924.5160 22593.0218 0.0000 0.0000 45359.3478 -222474.1118 165.0048 -267833.4596 -222043.8628 165.0048 -2199.9376 -2485.1215 921491.4634 -2199.9376 -2485.1215 TIMING: 340 CPU: 161.177, 0.460139/step Wall: 161.177, 0.460139/step, 0.0204506 hours remaining, 3221.898438 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 20898.6069 20139.5374 5681.9995 179.9655 -337821.3681 22621.7137 0.0000 0.0000 45758.5728 -222540.9723 166.4571 -268299.5450 -222070.3951 166.4571 -2966.9709 -2503.9484 921491.4634 -2966.9709 -2503.9484 ENERGY: 341 22051.8628 20407.8964 5684.3134 180.4786 -338209.1665 22646.3199 0.0000 0.0000 44797.5819 -222440.7135 162.9613 -267238.2954 -222054.5345 162.9613 -3585.3814 -2498.5442 921491.4634 -3585.3814 -2498.5442 ENERGY: 342 22895.9214 20582.1012 5689.2420 181.0293 -337942.4473 22653.2572 0.0000 0.0000 43612.4990 -222328.3973 158.6503 -265940.8963 -222054.3600 158.6503 -3711.7547 -2460.9855 921491.4634 -3711.7547 -2460.9855 ENERGY: 343 21993.5594 20596.8906 5695.1198 181.5548 -337132.3416 22633.1273 0.0000 0.0000 43686.5576 -222345.5320 158.9197 -266032.0897 -222053.2446 158.9197 -3217.8262 -2399.3475 921491.4634 -3217.8262 -2399.3475 ENERGY: 344 19898.5079 20447.2067 5699.9573 182.0106 -336095.2674 22596.5929 0.0000 0.0000 44790.9365 -222480.0557 162.9371 -267270.9922 -222071.3575 162.9371 -2338.1158 -2329.7491 921491.4634 -2338.1158 -2329.7491 ENERGY: 345 18694.7358 20199.0882 5702.3270 182.4513 -335224.1273 22568.7537 0.0000 0.0000 45351.4660 -222525.3053 164.9762 -267876.7713 -222058.0553 164.9762 -1576.2388 -2261.7959 921491.4634 -1576.2388 -2261.7959 ENERGY: 346 19350.9889 19892.9542 5701.0894 182.7368 -334783.0720 22565.1337 0.0000 0.0000 44652.5019 -222437.6670 162.4335 -267090.1690 -222056.8253 162.4335 -1239.3020 -2211.7780 921491.4634 -1239.3020 -2211.7780 ENERGY: 347 20669.8294 19583.9411 5696.3949 182.8447 -334881.4385 22581.1982 0.0000 0.0000 43831.1329 -222336.0973 159.4456 -266167.2302 -222056.9471 159.4456 -1358.8144 -2194.9211 921491.4634 -1358.8144 -2194.9211 ENERGY: 348 21062.2471 19315.9904 5689.3479 182.7918 -335425.6673 22604.2201 0.0000 0.0000 44195.9878 -222375.0821 160.7729 -266571.0699 -222064.0949 160.7729 -1766.2767 -2218.9158 921491.4634 -1766.2767 -2218.9158 ENERGY: 349 20718.9516 19143.3233 5681.9008 182.6959 -336197.3788 22630.4375 0.0000 0.0000 45349.6296 -222490.4402 164.9695 -267840.0698 -222056.3111 164.9695 -2336.6408 -2270.6250 921491.4634 -2336.6408 -2270.6250 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 21009.3453 19066.8677 5675.7227 182.5405 -336836.8362 22661.9755 0.0000 0.0000 45710.0737 -222530.3108 166.2807 -268240.3845 -222058.0878 166.2807 -2896.5510 -2326.8868 921491.4634 -2896.5510 -2326.8868 ENERGY: 351 22235.3181 19085.8716 5672.3994 182.3761 -337072.3454 22693.2958 0.0000 0.0000 44770.4139 -222432.6706 162.8625 -267203.0845 -222058.6357 162.8625 -3254.0187 -2369.0508 921491.4634 -3254.0187 -2369.0508 ENERGY: 352 22912.9249 19180.1283 5672.7329 182.2243 -336794.7863 22708.6920 0.0000 0.0000 43795.3997 -222342.6842 159.3156 -266138.0839 -222059.3898 159.3156 -3190.0137 -2394.0290 921491.4634 -3190.0137 -2394.0290 ENERGY: 353 21825.9774 19344.0937 5676.6445 182.1014 -336147.6555 22699.4233 0.0000 0.0000 44043.1861 -222376.2292 160.2170 -266419.4153 -222047.6763 160.2170 -2709.1541 -2407.4664 921491.4634 -2709.1541 -2407.4664 ENERGY: 354 19814.0380 19544.5092 5682.7360 181.9868 -335375.1828 22676.8666 0.0000 0.0000 44983.0762 -222491.9700 163.6361 -267475.0462 -222046.2243 163.6361 -2040.9898 -2415.4742 921491.4634 -2040.9898 -2415.4742 ENERGY: 355 18879.8417 19773.7509 5689.2466 181.9196 -334823.9961 22664.4420 0.0000 0.0000 45120.2682 -222514.5271 164.1351 -267634.7953 -222044.8383 164.1351 -1600.3168 -2424.6827 921491.4634 -1600.3168 -2424.6827 ENERGY: 356 19622.4370 20015.8110 5694.4280 181.9402 -334758.7694 22674.4079 0.0000 0.0000 44153.0888 -222416.6564 160.6168 -266569.7452 -222053.0960 160.6168 -1622.0262 -2446.8265 921491.4634 -1622.0262 -2446.8265 ENERGY: 357 20687.2711 20255.1057 5697.1708 182.0215 -335288.0648 22700.2948 0.0000 0.0000 43438.0180 -222328.1829 158.0156 -265766.2009 -222042.2328 158.0156 -2061.3606 -2486.6662 921491.4634 -2061.3606 -2486.6662 ENERGY: 358 20785.4067 20424.8431 5696.9833 182.1295 -336225.9482 22730.2418 0.0000 0.0000 44019.5824 -222386.7614 160.1311 -266406.3439 -222043.9944 160.1311 -2636.8581 -2541.3592 921491.4634 -2636.8581 -2541.3592 ENERGY: 359 20493.6442 20484.4986 5694.4425 182.1894 -337270.5932 22762.0667 0.0000 0.0000 45152.8979 -222500.8538 164.2538 -267653.7517 -222046.1000 164.2538 -3161.2177 -2593.4280 921491.4634 -3161.2177 -2593.4280 TIMING: 360 CPU: 170.378, 0.460014/step Wall: 170.378, 0.460015/step, 0.0178895 hours remaining, 3221.898438 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 21112.5813 20418.0335 5690.9152 182.1442 -338077.5510 22797.1677 0.0000 0.0000 45362.4569 -222514.2521 165.0162 -267876.7091 -222065.3874 165.0162 -3505.9503 -2622.8571 921491.4634 -3505.9503 -2622.8571 ENERGY: 361 22462.8275 20259.6927 5688.3192 181.9496 -338397.1527 22827.2220 0.0000 0.0000 44580.8523 -222396.2895 162.1729 -266977.1417 -222052.4538 162.1729 -3542.5441 -2618.5017 921491.4634 -3542.5441 -2618.5017 ENERGY: 362 22808.6001 20031.2790 5688.3204 181.6678 -338079.7613 22835.7526 0.0000 0.0000 44200.9555 -222333.1859 160.7909 -266534.1414 -222051.2754 160.7909 -3087.0694 -2583.1904 921491.4634 -3087.0694 -2583.1904 ENERGY: 363 21303.6020 19794.1188 5692.1162 181.3427 -337235.0090 22818.0652 0.0000 0.0000 45033.6629 -222412.1012 163.8201 -267445.7641 -222049.5297 163.8201 -2242.6816 -2529.7063 921491.4634 -2242.6816 -2529.7063 ENERGY: 364 19323.8976 19612.6015 5699.8913 181.0103 -336175.2000 22790.5194 0.0000 0.0000 46034.3489 -222532.9311 167.4603 -268567.2800 -222068.5916 167.4603 -1420.0424 -2476.3756 921491.4634 -1420.0424 -2476.3756 ENERGY: 365 18830.5840 19548.3421 5710.7559 180.6856 -335316.0970 22775.7832 0.0000 0.0000 45760.0888 -222509.8575 166.4626 -268269.9462 -222057.4400 166.4626 -1100.2606 -2433.4822 921491.4634 -1100.2606 -2433.4822 ENERGY: 366 19854.2638 19578.5650 5722.5903 180.3919 -334923.1930 22780.3504 0.0000 0.0000 44422.2471 -222384.7846 161.5959 -266807.0317 -222057.2775 161.5959 -1392.6925 -2417.6862 921491.4634 -1392.6925 -2417.6862 ENERGY: 367 20741.0596 19662.8837 5732.9484 180.1165 -335098.3159 22794.3496 0.0000 0.0000 43662.6183 -222324.3398 158.8326 -265986.9581 -222058.3711 158.8326 -2104.1273 -2437.9268 921491.4634 -2104.1273 -2437.9268 ENERGY: 368 20561.5938 19748.2122 5739.6691 179.8275 -335728.0875 22808.6655 0.0000 0.0000 44272.8404 -222417.2790 161.0524 -266690.1194 -222068.2909 161.0524 -2928.4885 -2487.3068 921491.4634 -2928.4885 -2487.3068 ENERGY: 369 20346.9679 19812.6208 5741.6370 179.5048 -336580.3310 22825.3362 0.0000 0.0000 45155.6306 -222518.6337 164.2638 -267674.2643 -222061.0998 164.2638 -3666.9889 -2542.4572 921491.4634 -3666.9889 -2542.4572 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 21302.3707 19815.7284 5738.6028 179.1429 -337296.0556 22846.3053 0.0000 0.0000 44920.4942 -222493.4113 163.4084 -267413.9055 -222062.2623 163.4084 -4081.4434 -2576.8187 921491.4634 -4081.4434 -2576.8187 ENERGY: 371 22799.2772 19758.4808 5731.5881 178.8004 -337606.4371 22861.3514 0.0000 0.0000 43904.8961 -222372.0430 159.7139 -266276.9392 -222061.9335 159.7139 -3956.1478 -2578.2815 921491.4634 -3956.1478 -2578.2815 ENERGY: 372 22964.3597 19665.2850 5722.4284 178.5955 -337391.7874 22854.0841 0.0000 0.0000 43672.6556 -222334.3792 158.8691 -266007.0348 -222060.3196 158.8691 -3189.3380 -2552.6172 921491.4634 -3189.3380 -2552.6172 ENERGY: 373 21253.1597 19603.3416 5713.4759 178.7080 -336784.3117 22822.4885 0.0000 0.0000 44782.9950 -222430.1428 162.9082 -267213.1379 -222050.3114 162.9082 -2037.0648 -2511.6655 921491.4634 -2037.0648 -2511.6655 ENERGY: 374 19285.9366 19613.0720 5706.5680 179.1985 -336019.1237 22785.5053 0.0000 0.0000 45912.3278 -222536.5155 167.0164 -268448.8433 -222048.2690 167.0164 -983.4304 -2469.0309 921491.4634 -983.4304 -2469.0309 ENERGY: 375 18893.7028 19735.2395 5703.0316 180.0533 -335443.7689 22766.6837 0.0000 0.0000 45660.9718 -222504.0861 166.1021 -268165.0578 -222047.0944 166.1021 -539.4859 -2439.8660 921491.4634 -539.4859 -2439.8660 ENERGY: 376 19884.0273 19962.1766 5703.2010 181.1433 -335321.8633 22772.8705 0.0000 0.0000 44434.3272 -222384.1174 161.6399 -266818.4446 -222050.5528 161.6399 -874.6220 -2439.6902 921491.4634 -874.6220 -2439.6902 ENERGY: 377 20646.4609 20251.1595 5706.5522 182.3248 -335763.5803 22794.3778 0.0000 0.0000 43848.2751 -222334.4301 159.5080 -266182.7052 -222041.4011 159.5080 -1819.5856 -2472.4985 921491.4634 -1819.5856 -2472.4985 ENERGY: 378 20473.8101 20495.6596 5711.4639 183.2952 -336584.2281 22821.5841 0.0000 0.0000 44474.7532 -222423.6619 161.7869 -266898.4151 -222044.3966 161.7869 -2972.9872 -2523.3497 921491.4634 -2972.9872 -2523.3497 ENERGY: 379 20419.4578 20623.8793 5716.2160 183.8420 -337495.6098 22854.5157 0.0000 0.0000 45185.6410 -222512.0580 164.3729 -267697.6990 -222047.0127 164.3729 -3997.4170 -2563.3071 921491.4634 -3997.4170 -2563.3071 TIMING: 380 CPU: 179.569, 0.459579/step Wall: 179.569, 0.459579/step, 0.0153193 hours remaining, 3221.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 21458.1131 20605.4121 5719.3306 183.8284 -338176.3455 22892.6534 0.0000 0.0000 44833.7899 -222483.2180 163.0930 -267317.0079 -222063.6479 163.0930 -4580.2700 -2564.2100 921491.4634 -4580.2700 -2564.2100 ENERGY: 381 22824.3125 20467.0311 5720.1164 183.2929 -338395.2414 22923.6574 0.0000 0.0000 43906.3003 -222370.5308 159.7191 -266276.8311 -222053.0346 159.7191 -4470.7194 -2514.6119 921491.4634 -4470.7194 -2514.6119 ENERGY: 382 22844.1902 20220.4986 5718.3197 182.2157 -338010.6535 22930.5477 0.0000 0.0000 43766.5297 -222348.3519 159.2106 -266114.8816 -222051.0363 159.2106 -3524.7147 -2418.5487 921491.4634 -3524.7147 -2418.5487 ENERGY: 383 21263.6992 19910.9246 5714.6670 180.7420 -337128.0229 22911.2849 0.0000 0.0000 44707.9441 -222438.7611 162.6352 -267146.7051 -222048.1880 162.6352 -2023.0801 -2294.0130 921491.4634 -2023.0801 -2294.0130 ENERGY: 384 19625.4114 19596.0354 5710.5349 179.0647 -336052.0487 22884.2538 0.0000 0.0000 45539.1828 -222517.5656 165.6590 -268056.7485 -222062.0924 165.6590 -569.2378 -2166.9356 921491.4634 -569.2378 -2166.9356 ENERGY: 385 19327.8181 19356.8912 5707.7752 177.4354 -335210.6401 22871.6148 0.0000 0.0000 45299.7167 -222469.3888 164.7879 -267769.1055 -222051.0992 164.7879 215.3516 -2064.3635 921491.4634 215.3516 -2064.3635 ENERGY: 386 19981.2273 19220.9465 5707.6638 175.9385 -334865.1818 22880.7961 0.0000 0.0000 44519.8583 -222378.7514 161.9510 -266898.6097 -222051.0436 161.9510 122.6671 -2011.2426 921491.4634 122.6671 -2011.2426 ENERGY: 387 20367.2860 19202.4844 5710.9354 174.6759 -335109.8726 22905.2747 0.0000 0.0000 44377.1813 -222372.0348 161.4320 -266749.2161 -222053.0048 161.4320 -738.9583 -2019.1688 921491.4634 -738.9583 -2019.1688 ENERGY: 388 20282.3988 19280.0167 5717.2934 173.7038 -335824.1521 22938.2904 0.0000 0.0000 44972.7759 -222459.6731 163.5986 -267432.4490 -222067.4817 163.5986 -2063.8553 -2076.2820 921491.4634 -2063.8553 -2076.2820 ENERGY: 389 20685.9714 19431.2563 5725.6291 173.0778 -336772.2807 22978.5923 0.0000 0.0000 45279.3792 -222498.3745 164.7139 -267777.7538 -222059.2965 164.7139 -3501.7338 -2158.1992 921491.4634 -3501.7338 -2158.1992 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 21929.5052 19598.7447 5733.9032 172.7580 -337596.2517 23021.3365 0.0000 0.0000 44698.9838 -222441.0202 162.6026 -267140.0040 -222061.4795 162.6026 -4540.4923 -2229.7774 921491.4634 -4540.4923 -2229.7774 ENERGY: 391 22937.3144 19764.3495 5740.3107 172.7562 -338017.7282 23051.7302 0.0000 0.0000 43987.0074 -222364.2598 160.0126 -266351.2672 -222061.6921 160.0126 -4746.5206 -2270.9348 921491.4634 -4746.5206 -2270.9348 ENERGY: 392 22488.0360 19924.0528 5743.6080 173.0775 -337898.4689 23055.0075 0.0000 0.0000 44125.3370 -222389.3500 160.5158 -266514.6871 -222067.3164 160.5158 -3965.0286 -2276.9601 921491.4634 -3965.0286 -2276.9601 ENERGY: 393 20924.3596 20087.8869 5743.5041 173.6901 -337346.1130 23032.5729 0.0000 0.0000 44913.3820 -222470.7174 163.3825 -267384.0994 -222058.1705 163.3825 -2525.7426 -2257.0109 921491.4634 -2525.7426 -2257.0109 ENERGY: 394 19713.0846 20210.4905 5740.1181 174.4904 -336587.4369 23002.1145 0.0000 0.0000 45247.1173 -222500.0215 164.5966 -267747.1388 -222054.8624 164.5966 -988.4118 -2227.7232 921491.4634 -988.4118 -2227.7232 ENERGY: 395 19644.4019 20265.5071 5734.3763 175.3161 -335972.1484 22982.1021 0.0000 0.0000 44739.8938 -222430.5510 162.7514 -267170.4448 -222052.2368 162.7514 57.9321 -2215.1747 921491.4634 57.9321 -2215.1747 ENERGY: 396 20000.9210 20248.4510 5727.6303 175.9620 -335765.9672 22978.8839 0.0000 0.0000 44270.3052 -222363.8138 161.0432 -266634.1190 -222050.8945 161.0432 285.8964 -2246.0849 921491.4634 285.8964 -2246.0849 ENERGY: 397 19906.7784 20200.7714 5721.4919 176.2273 -336102.8178 22990.0375 0.0000 0.0000 44712.8676 -222394.6437 162.6531 -267107.5113 -222042.6595 162.6531 -376.0862 -2327.2102 921491.4634 -376.0862 -2327.2102 ENERGY: 398 19692.8117 20133.3594 5716.9814 176.0456 -336812.3381 23014.0585 0.0000 0.0000 45592.7324 -222486.3492 165.8538 -268079.0815 -222045.7218 165.8538 -1710.2236 -2443.6965 921491.4634 -1710.2236 -2443.6965 ENERGY: 399 20395.5108 20061.2892 5714.6368 175.4775 -337634.0287 23050.4586 0.0000 0.0000 45731.2031 -222505.4527 166.3575 -268236.6558 -222049.1599 166.3575 -3349.4392 -2564.3620 921491.4634 -3349.4392 -2564.3620 LDB: ============= START OF LOAD BALANCING ============== 191.377 LDB: Largest compute 230 load 0.523981 is 1.1% of average load 45.718969 LDB: Average compute 0.064043 is 0.1% of average load 45.718969 LDB: TIME 191.379 LOAD: AVG 45.719 MAX 46.0004 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.9 MB LDB: TIME 191.38 LOAD: AVG 45.719 MAX 46.0004 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.9 MB LDB: TIME 191.38 LOAD: AVG 45.719 MAX 46.0004 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.9 MB LDB: ============== END OF LOAD BALANCING =============== 191.38 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 191.381 Info: Benchmark time: 4 CPUs 0.459944 s/step 5.32343 days/ns 3221.9 MB memory TIMING: 400 CPU: 188.761, 0.45958/step Wall: 188.761, 0.45958/step, 0.0127661 hours remaining, 3221.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 21983.9557 19981.4882 5714.2278 174.7230 -338264.6730 23090.3527 0.0000 0.0000 44890.2688 -222429.6568 163.2985 -267319.9257 -222060.6829 163.2985 -4748.6078 -2656.9999 921491.4634 -4748.6078 -2656.9999 ENERGY: 401 23053.7073 19909.1477 5715.0562 174.0724 -338477.1026 23114.9566 0.0000 0.0000 44157.6684 -222352.4941 160.6335 -266510.1625 -222050.1988 160.6335 -5384.8816 -2700.1794 921491.4634 -5384.8816 -2700.1794 ENERGY: 402 22444.0481 19835.9108 5715.8942 173.8391 -338107.6290 23109.6377 0.0000 0.0000 44436.8103 -222391.4888 161.6489 -266828.2991 -222049.2224 161.6489 -4939.3796 -2681.7025 921491.4634 -4939.3796 -2681.7025 ENERGY: 403 20784.9697 19778.4828 5715.7218 174.2695 -337239.9787 23077.8400 0.0000 0.0000 45225.5967 -222483.0982 164.5183 -267708.6948 -222046.6852 164.5183 -3613.5980 -2605.7429 921491.4634 -3613.5980 -2605.7429 ENERGY: 404 19687.5955 19735.4028 5713.8114 175.5084 -336169.1142 23038.2898 0.0000 0.0000 45313.8397 -222504.6666 164.8393 -267818.5063 -222060.2368 164.8393 -1967.0748 -2494.0440 921491.4634 -1967.0748 -2494.0440 ENERGY: 405 19798.8802 19696.7725 5710.0281 177.6162 -335317.9349 23008.3945 0.0000 0.0000 44511.4440 -222414.7994 161.9204 -266926.2435 -222047.5586 161.9204 -627.4750 -2380.7864 921491.4634 -627.4750 -2380.7864 ENERGY: 406 20210.3504 19614.0442 5704.4965 180.4779 -334953.8237 22994.4760 0.0000 0.0000 43902.7669 -222347.2118 159.7062 -266249.9787 -222046.2401 159.7062 66.0352 -2300.4797 921491.4634 66.0352 -2300.4797 ENERGY: 407 20044.4889 19493.9063 5698.1032 183.8794 -335181.5232 22996.8158 0.0000 0.0000 44376.0641 -222388.2656 161.4279 -266764.3297 -222047.0767 161.4279 -41.3220 -2272.9970 921491.4634 -41.3220 -2272.9970 ENERGY: 408 19735.8471 19387.6642 5692.2152 187.5226 -335902.8219 23017.8170 0.0000 0.0000 45394.4128 -222487.3430 165.1324 -267881.7558 -222063.5310 165.1324 -920.8282 -2294.1557 921491.4634 -920.8282 -2294.1557 ENERGY: 409 20350.1189 19376.4605 5688.4775 191.1593 -336896.6848 23057.9919 0.0000 0.0000 45733.6066 -222498.8702 166.3663 -268232.4768 -222051.6703 166.3663 -2367.4921 -2346.9327 921491.4634 -2367.4921 -2346.9327 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 21850.5211 19470.1800 5687.6650 194.4179 -337813.1848 23106.2026 0.0000 0.0000 45077.0724 -222427.1259 163.9780 -267504.1983 -222054.6426 163.9780 -3838.6214 -2402.0242 921491.4634 -3838.6214 -2402.0242 ENERGY: 411 22931.8002 19651.0975 5689.8741 197.0388 -338354.2248 23140.9042 0.0000 0.0000 44380.5355 -222362.9745 161.4442 -266743.5100 -222056.2113 161.4442 -4745.1594 -2436.8803 921491.4634 -4745.1594 -2436.8803 ENERGY: 412 22535.8953 19878.8221 5694.3234 198.8205 -338356.4977 23146.2933 0.0000 0.0000 44499.5091 -222402.8341 161.8770 -266902.3431 -222068.4597 161.8770 -4717.2142 -2436.3029 921491.4634 -4717.2142 -2436.3029 ENERGY: 413 21130.1420 20138.5250 5699.9334 199.7191 -337872.5321 23125.1113 0.0000 0.0000 45113.2146 -222465.8867 164.1095 -267579.1014 -222055.3451 164.1095 -3850.6272 -2398.9550 921491.4634 -3850.6272 -2398.9550 ENERGY: 414 19987.3858 20381.5508 5705.1135 199.5118 -337122.7799 23094.4554 0.0000 0.0000 45271.6531 -222483.1095 164.6858 -267754.7626 -222052.1621 164.6858 -2501.3244 -2333.9465 921491.4634 -2501.3244 -2333.9465 ENERGY: 415 19745.2666 20572.1261 5708.7452 198.1487 -336456.1973 23071.1988 0.0000 0.0000 44733.2278 -222427.4843 162.7272 -267160.7120 -222049.0344 162.7272 -1174.6453 -2266.5617 921491.4634 -1174.6453 -2266.5617 ENERGY: 416 19942.3168 20661.9897 5710.0857 195.6953 -336157.5861 23063.1711 0.0000 0.0000 44200.2854 -222384.0419 160.7885 -266584.3274 -222052.9642 160.7885 -282.7614 -2224.6898 921491.4634 -282.7614 -2224.6898 ENERGY: 417 20031.3749 20631.3209 5709.0494 192.4696 -336373.1073 23072.1095 0.0000 0.0000 44338.4623 -222398.3208 161.2911 -266736.7830 -222044.6991 161.2911 -112.4553 -2227.1700 921491.4634 -112.4553 -2227.1700 ENERGY: 418 20154.6648 20457.0909 5705.5847 188.6536 -336970.7865 23098.6723 0.0000 0.0000 44915.1426 -222450.9777 163.3889 -267366.1202 -222046.7091 163.3889 -671.8546 -2269.9922 921491.4634 -671.8546 -2269.9922 ENERGY: 419 20790.7631 20185.5523 5700.4811 184.6054 -337717.8755 23139.8020 0.0000 0.0000 45250.3104 -222466.3611 164.6082 -267716.6716 -222049.5948 164.6082 -1783.9422 -2336.6465 921491.4634 -1783.9422 -2336.6465 TIMING: 420 CPU: 197.928, 0.458366/step Wall: 197.928, 0.458366/step, 0.0101859 hours remaining, 3221.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 21812.8758 19887.3911 5695.0415 180.6770 -338321.5510 23183.0572 0.0000 0.0000 45121.9780 -222440.5305 164.1414 -267562.5084 -222061.1147 164.1414 -3051.6031 -2402.9274 921491.4634 -3051.6031 -2402.9274 ENERGY: 421 22491.6106 19639.6137 5690.9238 177.2518 -338550.3534 23210.1382 0.0000 0.0000 44931.8962 -222408.9193 163.4499 -267340.8154 -222052.6019 163.4499 -4041.3727 -2452.8636 921491.4634 -4041.3727 -2452.8636 ENERGY: 422 22275.7616 19449.5351 5688.9976 174.4058 -338225.0314 23208.5474 0.0000 0.0000 45004.7082 -222423.0758 163.7148 -267427.7839 -222052.8450 163.7148 -4363.1153 -2465.6373 921491.4634 -4363.1153 -2465.6373 ENERGY: 423 21418.8988 19324.4275 5689.6736 172.2145 -337416.8956 23180.6038 0.0000 0.0000 45183.9710 -222447.1063 164.3669 -267631.0773 -222051.5233 164.3669 -3955.8308 -2434.9306 921491.4634 -3955.8308 -2434.9306 ENERGY: 424 20531.3311 19270.7818 5692.6543 170.6563 -336406.2763 23140.4645 0.0000 0.0000 45151.0454 -222449.3430 164.2471 -267600.3885 -222060.4127 164.2471 -3030.1609 -2370.2033 921491.4634 -3030.1609 -2370.2033 ENERGY: 425 19942.3360 19314.5610 5697.3263 169.6876 -335607.5205 23103.7919 0.0000 0.0000 44956.0479 -222423.7697 163.5377 -267379.8176 -222050.7963 163.5377 -1980.9653 -2297.0090 921491.4634 -1980.9653 -2297.0090 ENERGY: 426 19603.3346 19432.3071 5702.4947 169.0990 -335270.6875 23080.2891 0.0000 0.0000 44862.7385 -222420.4246 163.1983 -267283.1631 -222049.1089 163.1983 -1125.8050 -2237.7215 921491.4634 -1125.8050 -2237.7215 ENERGY: 427 19598.5315 19595.2899 5707.1504 168.7509 -335498.4319 23074.5006 0.0000 0.0000 44915.2776 -222438.9310 163.3894 -267354.2086 -222048.7338 163.3894 -741.9008 -2207.6355 921491.4634 -741.9008 -2207.6355 ENERGY: 428 20140.4228 19760.4172 5710.4629 168.5259 -336199.9852 23087.7676 0.0000 0.0000 44884.2596 -222448.1294 163.2766 -267332.3890 -222058.0547 163.2766 -935.5731 -2206.9584 921491.4634 -935.5731 -2206.9584 ENERGY: 429 21147.3676 19912.0621 5712.1358 168.3557 -337181.5908 23116.4520 0.0000 0.0000 44706.5245 -222418.6932 162.6300 -267125.2177 -222045.4878 162.6300 -1630.8085 -2233.4562 921491.4634 -1630.8085 -2233.4562 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 22013.9872 20024.3741 5712.1700 168.1897 -338096.9208 23149.4492 0.0000 0.0000 44626.3101 -222402.4404 162.3383 -267028.7504 -222047.3912 162.3383 -2472.2457 -2268.0465 921491.4634 -2472.2457 -2268.0465 ENERGY: 431 22204.1023 20111.4158 5711.2600 168.0704 -338644.7649 23172.3804 0.0000 0.0000 44858.4630 -222419.0730 163.1828 -267277.5360 -222048.7167 163.1828 -3116.2807 -2293.5592 921491.4634 -3116.2807 -2293.5592 ENERGY: 432 21768.3706 20188.6730 5710.3547 168.1086 -338651.2109 23176.0846 0.0000 0.0000 45177.9909 -222461.6285 164.3451 -267639.6194 -222065.9058 164.3451 -3350.2744 -2296.1498 921491.4634 -3350.2744 -2296.1498 ENERGY: 433 21200.9074 20275.9669 5710.3763 168.4633 -338164.0646 23162.2911 0.0000 0.0000 45192.9284 -222453.1311 164.3995 -267646.0595 -222052.5982 164.3995 -3187.3734 -2272.1276 921491.4634 -3187.3734 -2272.1276 ENERGY: 434 20730.3413 20338.1504 5711.6061 169.3247 -337394.2712 23140.7736 0.0000 0.0000 44883.1000 -222420.9751 163.2724 -267304.0751 -222051.1462 163.2724 -2694.3108 -2227.7885 921491.4634 -2694.3108 -2227.7885 ENERGY: 435 20235.2201 20362.4018 5714.0003 170.8455 -336680.6563 23123.4099 0.0000 0.0000 44675.9844 -222398.7944 162.5190 -267074.7788 -222049.5888 162.5190 -2061.3581 -2179.8951 921491.4634 -2061.3581 -2179.8951 ENERGY: 436 19670.9243 20349.9983 5717.2346 173.0864 -336303.8820 23119.9080 0.0000 0.0000 44847.0989 -222425.6316 163.1414 -267272.7305 -222059.6958 163.1414 -1520.6597 -2145.1617 921491.4634 -1520.6597 -2145.1617 ENERGY: 437 19434.5517 20329.5094 5720.9894 175.9827 -336411.9794 23136.3870 0.0000 0.0000 45159.2692 -222455.2900 164.2770 -267614.5592 -222050.7502 164.2770 -1319.1168 -2134.4848 921491.4634 -1319.1168 -2134.4848 ENERGY: 438 19935.1533 20278.6097 5724.6884 179.3849 -336899.4587 23173.5522 0.0000 0.0000 45148.1329 -222459.9373 164.2365 -267608.0702 -222051.5668 164.2365 -1493.0941 -2145.0881 921491.4634 -1493.0941 -2145.0881 ENERGY: 439 21052.7408 20184.4299 5727.7929 183.0561 -337561.7730 23224.7486 0.0000 0.0000 44760.8216 -222428.1832 162.8276 -267189.0048 -222052.7965 162.8276 -1936.1989 -2169.8747 921491.4634 -1936.1989 -2169.8747 TIMING: 440 CPU: 207.091, 0.458158/step Wall: 207.091, 0.458158/step, 0.00763596 hours remaining, 3221.898438 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 22071.5685 20036.2375 5729.7527 186.7202 -338123.1815 23276.2490 0.0000 0.0000 44417.5462 -222405.1074 161.5788 -266822.6536 -222059.4768 161.5788 -2408.4612 -2197.9669 921491.4634 -2408.4612 -2197.9669 ENERGY: 441 22355.5489 19860.0412 5730.3488 190.1146 -338361.1723 23313.2049 0.0000 0.0000 44502.6965 -222409.2174 161.8886 -266911.9139 -222050.0855 161.8886 -2716.1027 -2221.5311 921491.4634 -2716.1027 -2221.5311 ENERGY: 442 21853.6121 19664.5352 5729.4854 192.9412 -338090.1539 23327.1573 0.0000 0.0000 44880.6320 -222441.7908 163.2634 -267322.4228 -222049.7750 163.2634 -2710.5575 -2229.0694 921491.4634 -2710.5575 -2229.0694 ENERGY: 443 21064.3317 19487.0724 5727.6164 194.9329 -337369.3155 23320.0163 0.0000 0.0000 45118.1108 -222457.2349 164.1273 -267575.3457 -222048.5991 164.1273 -2448.1646 -2220.3528 921491.4634 -2448.1646 -2220.3528 ENERGY: 444 20449.3363 19357.2689 5725.4095 195.8735 -336464.1931 23301.5282 0.0000 0.0000 44987.7180 -222447.0588 163.6530 -267434.7768 -222057.9797 163.6530 -2090.2098 -2206.4398 921491.4634 -2090.2098 -2206.4398 ENERGY: 445 20125.5607 19307.2515 5723.6513 195.6942 -335759.3922 23283.8144 0.0000 0.0000 44708.7159 -222414.7041 162.6380 -267123.4200 -222046.5428 162.6380 -1846.9624 -2201.6925 921491.4634 -1846.9624 -2201.6925 ENERGY: 446 19947.6805 19324.9003 5722.5430 194.3235 -335494.5716 23276.0457 0.0000 0.0000 44620.2948 -222408.7838 162.3164 -267029.0787 -222046.1620 162.3164 -1800.7516 -2216.7293 921491.4634 -1800.7516 -2216.7293 ENERGY: 447 19914.2850 19416.0207 5722.2107 191.8641 -335769.4408 23282.7463 0.0000 0.0000 44816.5089 -222425.8049 163.0301 -267242.3139 -222046.8342 163.0301 -1993.3111 -2253.0602 921491.4634 -1993.3111 -2253.0602 ENERGY: 448 20187.5923 19583.6799 5722.5764 188.5554 -336503.1809 23303.8909 0.0000 0.0000 45065.6675 -222451.2185 163.9365 -267516.8860 -222059.3481 163.9365 -2372.1878 -2303.7898 921491.4634 -2372.1878 -2303.7898 ENERGY: 449 20877.4061 19832.6986 5723.5712 184.8596 -337500.9081 23334.5928 0.0000 0.0000 45101.1677 -222446.6119 164.0657 -267547.7797 -222047.7099 164.0657 -2827.1082 -2356.1407 921491.4634 -2827.1082 -2356.1407 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 21754.4855 20108.1302 5724.4776 181.0897 -338419.3259 23364.6248 0.0000 0.0000 44854.3095 -222432.2087 163.1676 -267286.5181 -222048.7861 163.1676 -3116.6758 -2394.3896 921491.4634 -3116.6758 -2394.3896 ENERGY: 451 22355.5904 20357.7258 5724.7144 177.6517 -338952.0918 23381.8012 0.0000 0.0000 44542.6983 -222411.9100 162.0341 -266954.6083 -222048.8246 162.0341 -3074.2534 -2405.7797 921491.4634 -3074.2534 -2405.7797 ENERGY: 452 22246.2016 20536.0137 5723.8953 174.8859 -338927.1546 23378.0949 0.0000 0.0000 44452.9192 -222415.1439 161.7075 -266868.0631 -222059.6370 161.7075 -2659.9606 -2384.7567 921491.4634 -2659.9606 -2384.7567 ENERGY: 453 21399.8727 20641.1313 5722.2878 173.1350 -338392.7942 23354.5913 0.0000 0.0000 44683.7031 -222418.0729 162.5470 -267101.7761 -222043.5371 162.5470 -2048.3338 -2342.4667 921491.4634 -2048.3338 -2342.4667 ENERGY: 454 20248.3380 20654.1375 5720.2217 172.3637 -337567.1422 23320.6907 0.0000 0.0000 45008.1465 -222443.2441 163.7273 -267451.3906 -222041.8391 163.7273 -1453.4577 -2293.1449 921491.4634 -1453.4577 -2293.1449 ENERGY: 455 19486.7906 20584.7120 5718.4844 172.5169 -336790.6459 23290.4029 0.0000 0.0000 45086.5789 -222451.1603 164.0126 -267537.7391 -222040.8569 164.0126 -1151.8822 -2255.8571 921491.4634 -1151.8822 -2255.8571 ENERGY: 456 19493.3722 20440.6800 5717.7556 173.4248 -336350.1084 23274.9637 0.0000 0.0000 44811.4725 -222438.4396 163.0118 -267249.9121 -222055.3487 163.0118 -1305.5002 -2245.5822 921491.4634 -1305.5002 -2245.5822 ENERGY: 457 20047.4930 20251.9435 5718.5580 174.9241 -336395.8173 23277.8280 0.0000 0.0000 44521.8704 -222403.2004 161.9583 -266925.0707 -222049.4134 161.9583 -1906.4164 -2263.5012 921491.4634 -1906.4164 -2263.5012 ENERGY: 458 20585.8436 20019.2724 5720.7061 176.6081 -336835.0968 23294.7178 0.0000 0.0000 44632.7888 -222405.1601 162.3618 -267037.9488 -222051.2824 162.3618 -2684.6987 -2301.0426 921491.4634 -2684.6987 -2301.0426 ENERGY: 459 20903.4947 19784.9691 5724.0021 178.1985 -337468.1652 23318.6988 0.0000 0.0000 45113.9366 -222444.8654 164.1121 -267558.8020 -222053.1413 164.1121 -3350.5833 -2341.5796 921491.4634 -3350.5833 -2341.5796 TIMING: 460 CPU: 216.241, 0.457482/step Wall: 216.241, 0.457482/step, 0.00508314 hours remaining, 3221.898438 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 21262.6141 19597.9065 5728.0971 179.4910 -338014.3776 23341.8006 0.0000 0.0000 45423.8564 -222480.6119 165.2395 -267904.4683 -222064.6838 165.2395 -3669.8204 -2365.2412 921491.4634 -3669.8204 -2365.2412 ENERGY: 461 21862.8765 19507.1076 5732.5753 180.4333 -338251.6224 23355.3939 0.0000 0.0000 45154.6136 -222458.6222 164.2601 -267613.2358 -222058.0509 164.2601 -3556.1668 -2361.1800 921491.4634 -3556.1668 -2361.1800 ENERGY: 462 22264.2257 19487.8109 5736.4822 180.9531 -337988.7176 23351.1090 0.0000 0.0000 44559.9291 -222408.2077 162.0968 -266968.1367 -222056.7216 162.0968 -2954.8202 -2323.4251 921491.4634 -2954.8202 -2323.4251 ENERGY: 463 21821.1791 19513.9014 5738.9361 181.1160 -337284.1034 23326.9481 0.0000 0.0000 44313.4572 -222388.5655 161.2002 -266702.0227 -222054.6244 161.2002 -2012.4424 -2264.0779 921491.4634 -2012.4424 -2264.0779 ENERGY: 464 20535.2459 19559.9270 5739.2518 181.0096 -336389.3845 23291.1945 0.0000 0.0000 44654.0270 -222428.7287 162.4391 -267082.7556 -222058.5731 162.4391 -1050.9226 -2205.5269 921491.4634 -1050.9226 -2205.5269 ENERGY: 465 19322.7827 19631.8852 5737.2899 180.7155 -335701.1538 23259.7395 0.0000 0.0000 45094.5691 -222474.1721 164.0416 -267568.7412 -222052.9390 164.0416 -512.3345 -2174.4009 921491.4634 -512.3345 -2174.4009 ENERGY: 466 19088.4512 19708.3579 5733.2107 180.2808 -335443.7731 23245.0607 0.0000 0.0000 45020.7910 -222467.6208 163.7733 -267488.4118 -222052.9787 163.7733 -630.3313 -2182.6711 921491.4634 -630.3313 -2182.6711 ENERGY: 467 19841.8071 19783.1742 5727.6704 179.7757 -335721.0957 23249.4532 0.0000 0.0000 44523.6666 -222415.5484 161.9649 -266939.2151 -222054.3497 161.9649 -1393.6030 -2232.5925 921491.4634 -1393.6030 -2232.5925 ENERGY: 468 20761.8483 19845.4944 5721.5089 179.2779 -336451.5673 23265.8128 0.0000 0.0000 44291.6586 -222385.9664 161.1209 -266677.6250 -222056.3592 161.1209 -2508.6716 -2314.1341 921491.4634 -2508.6716 -2314.1341 ENERGY: 469 21236.3017 19910.2024 5715.6824 178.8504 -337458.3209 23284.3964 0.0000 0.0000 44720.3202 -222412.5674 162.6802 -267132.8876 -222046.0752 162.6802 -3596.7409 -2405.7973 921491.4634 -3596.7409 -2405.7973 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 21411.1733 19972.8937 5710.9491 178.5947 -338383.2514 23297.0675 0.0000 0.0000 45346.4574 -222466.1158 164.9579 -267812.5732 -222047.6090 164.9579 -4259.6999 -2477.6832 921491.4634 -4259.6999 -2477.6832 ENERGY: 471 21732.8679 20054.6837 5707.9626 178.5890 -338913.2459 23297.5087 0.0000 0.0000 45471.3367 -222470.2972 165.4122 -267941.6339 -222047.5361 165.4122 -4290.5686 -2504.3177 921491.4634 -4290.5686 -2504.3177 ENERGY: 472 22081.2361 20161.5552 5707.0091 178.9047 -338870.6772 23279.4493 0.0000 0.0000 45028.5299 -222433.9929 163.8014 -267462.5229 -222059.5058 163.8014 -3659.7361 -2479.9184 921491.4634 -3659.7361 -2479.9184 ENERGY: 473 21866.1361 20289.3425 5707.9843 179.6165 -338307.7196 23240.7365 0.0000 0.0000 44634.5179 -222389.3859 162.3681 -267023.9038 -222043.8540 162.3681 -2556.3615 -2408.1658 921491.4634 -2556.3615 -2408.1658 ENERGY: 474 20842.9702 20372.0984 5710.2160 180.7466 -337438.4557 23189.2349 0.0000 0.0000 44733.2313 -222409.9582 162.7272 -267143.1895 -222041.2620 162.7272 -1295.5523 -2316.2729 921491.4634 -1295.5523 -2316.2729 ENERGY: 475 19674.2080 20371.7671 5712.9876 182.2512 -336604.2318 23142.3818 0.0000 0.0000 45070.2144 -222450.4216 163.9531 -267520.6361 -222039.4530 163.9531 -344.6448 -2232.2126 921491.4634 -344.6448 -2232.2126 ENERGY: 476 19235.7863 20282.0273 5715.7683 184.0125 -336100.0910 23115.8467 0.0000 0.0000 45106.0638 -222460.5862 164.0835 -267566.6500 -222053.6138 164.0835 -92.4049 -2183.0653 921491.4634 -92.4049 -2183.0653 ENERGY: 477 19704.7251 20145.9813 5718.4976 185.9230 -336101.8798 23114.2940 0.0000 0.0000 44812.3213 -222420.1375 163.0149 -267232.4588 -222044.8412 163.0149 -667.4946 -2171.8229 921491.4634 -667.4946 -2171.8229 ENERGY: 478 20493.4777 19974.7639 5721.0254 187.7262 -336537.4047 23131.2460 0.0000 0.0000 44627.0339 -222402.1315 162.3409 -267029.1654 -222047.4107 162.3409 -1807.1606 -2198.7957 921491.4634 -1807.1606 -2198.7957 ENERGY: 479 21125.3059 19793.3957 5723.3295 189.2099 -337215.5851 23156.6772 0.0000 0.0000 44802.1585 -222425.5083 162.9779 -267227.6668 -222050.5461 162.9779 -3089.8518 -2246.7918 921491.4634 -3089.8518 -2246.7918 TIMING: 480 CPU: 225.39, 0.45746/step Wall: 225.39, 0.45746/step, 0.00254144 hours remaining, 3221.898438 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 21624.0330 19623.1966 5725.3111 190.1901 -337854.6799 23181.5118 0.0000 0.0000 45051.6822 -222458.7552 163.8856 -267510.4374 -222064.6211 163.8856 -4077.7329 -2291.4893 921491.4634 -4077.7329 -2291.4893 ENERGY: 481 22092.4856 19510.0433 5727.0952 190.6351 -338199.2495 23196.7958 0.0000 0.0000 45041.3378 -222440.8565 163.8480 -267482.1943 -222052.5267 163.8480 -4466.2396 -2305.6734 921491.4634 -4466.2396 -2305.6734 ENERGY: 482 22186.3468 19466.6794 5728.4964 190.3598 -338044.5432 23192.7473 0.0000 0.0000 44865.8534 -222414.0602 163.2096 -267279.9136 -222051.4114 163.2096 -4059.3099 -2278.0616 921491.4634 -4059.3099 -2278.0616 ENERGY: 483 21553.1412 19511.5744 5729.5660 189.3227 -337426.2199 23165.8739 0.0000 0.0000 44861.8985 -222414.8432 163.1953 -267276.7417 -222048.7674 163.1953 -2964.1722 -2216.4117 921491.4634 -2964.1722 -2216.4117 ENERGY: 484 20460.8925 19631.1939 5730.2465 187.5455 -336590.8897 23126.1350 0.0000 0.0000 45003.6047 -222451.2717 163.7107 -267454.8764 -222059.8741 163.7107 -1565.2424 -2143.1851 921491.4634 -1565.2424 -2143.1851 ENERGY: 485 19688.7721 19800.2992 5730.5256 185.2458 -335902.5879 23092.8469 0.0000 0.0000 44955.5738 -222449.3245 163.5360 -267404.8983 -222045.9605 163.5360 -422.1569 -2086.8737 921491.4634 -422.1569 -2086.8737 ENERGY: 486 19602.5429 19954.8179 5729.7198 182.4662 -335612.3581 23080.3806 0.0000 0.0000 44645.9127 -222416.5180 162.4096 -267062.4308 -222044.6759 162.4096 87.3180 -2070.0983 921491.4634 87.3180 -2070.0983 ENERGY: 487 19881.0926 20072.0217 5727.4347 179.4360 -335846.4495 23091.0543 0.0000 0.0000 44503.3504 -222392.0598 161.8910 -266895.4102 -222045.2406 161.8910 -192.2348 -2106.8841 921491.4634 -192.2348 -2106.8841 ENERGY: 488 20125.2098 20156.1366 5723.5441 176.4338 -336552.5466 23118.8615 0.0000 0.0000 44827.0567 -222425.3041 163.0685 -267252.3607 -222057.1938 163.0685 -1145.7536 -2194.6681 921491.4634 -1145.7536 -2194.6681 ENERGY: 489 20526.8872 20236.4614 5718.5749 173.8639 -337540.4669 23156.7309 0.0000 0.0000 45266.1014 -222461.8473 164.6656 -267727.9487 -222045.6085 164.6656 -2511.2406 -2316.7067 921491.4634 -2511.2406 -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 21410.7491 20292.9025 5712.8912 171.8438 -338458.1374 23196.4877 0.0000 0.0000 45213.5638 -222459.6993 164.4745 -267673.2631 -222048.2207 164.4745 -3823.4040 -2437.4155 921491.4634 -3823.4040 -2437.4155 ENERGY: 491 22430.4641 20312.1363 5707.3795 170.5404 -338984.5805 23226.0937 0.0000 0.0000 44733.0098 -222404.9568 162.7264 -267137.9666 -222049.4638 162.7264 -4629.6934 -2524.6215 921491.4634 -4629.6934 -2524.6215 ENERGY: 492 22612.9547 20289.6812 5702.9944 170.0207 -338937.5825 23232.7205 0.0000 0.0000 44542.1960 -222387.0150 162.0323 -266929.2109 -222060.3859 162.0323 -4606.8523 -2557.4729 921491.4634 -4606.8523 -2557.4729 ENERGY: 493 21558.2186 20260.7375 5700.7779 170.3200 -338358.0641 23214.0537 0.0000 0.0000 45033.8238 -222420.1325 163.8207 -267453.9563 -222046.5899 163.8207 -3796.3816 -2540.0995 921491.4634 -3796.3816 -2540.0995 ENERGY: 494 20068.3365 20225.0262 5700.9806 171.2193 -337454.3841 23183.0796 0.0000 0.0000 45622.2481 -222483.4938 165.9612 -268105.7419 -222044.0866 165.9612 -2500.8989 -2482.1067 921491.4634 -2500.8989 -2482.1067 ENERGY: 495 19383.2463 20186.8303 5703.5926 172.5416 -336566.9891 23159.4626 0.0000 0.0000 45484.1233 -222477.1924 165.4587 -267961.3157 -222041.5562 165.4587 -1249.6835 -2407.3054 921491.4634 -1249.6835 -2407.3054 ENERGY: 496 19722.4834 20130.6476 5708.0350 174.0933 -335998.7163 23154.2638 0.0000 0.0000 44699.5270 -222409.6662 162.6046 -267109.1932 -222049.0672 162.6046 -478.8997 -2343.4750 921491.4634 -478.8997 -2343.4750 ENERGY: 497 20212.6668 20059.9180 5713.4613 175.7242 -335952.5051 23166.3548 0.0000 0.0000 44261.0287 -222363.3513 161.0095 -266624.3800 -222042.7503 161.0095 -421.0232 -2316.7927 921491.4634 -421.0232 -2316.7927 ENERGY: 498 20182.0165 19957.1219 5718.5597 177.2604 -336366.4943 23189.3588 0.0000 0.0000 44728.2534 -222413.9236 162.7091 -267142.1770 -222044.5222 162.7091 -993.4679 -2331.6472 921491.4634 -993.4679 -2331.6472 ENERGY: 499 20158.0679 19847.7311 5722.4090 178.6361 -337058.4834 23219.2408 0.0000 0.0000 45439.2645 -222493.1342 165.2956 -267932.3986 -222047.2065 165.2956 -2020.8687 -2376.3389 921491.4634 -2020.8687 -2376.3389 Info: Benchmark time: 4 CPUs 0.457041 s/step 5.28982 days/ns 3221.9 MB memory TIMING: 500 CPU: 234.465, 0.453745/step Wall: 234.465, 0.453745/step, 0 hours remaining, 3221.898438 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 20974.8938 19756.6585 5724.4523 179.8271 -337741.4199 23251.1013 0.0000 0.0000 45359.0780 -222495.4089 165.0039 -267854.4869 -222061.0908 165.0039 -3197.5165 -2425.4139 921491.4634 -3197.5165 -2425.4139 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500 WRITING COORDINATES TO OUTPUT FILE AT STEP 500 The last position output (seq=-2) takes 0.002 seconds, 3227.152 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 The last velocity output (seq=-2) takes 0.002 seconds, 3227.152 MB of memory in use ==================================================== WallClock: 237.973618 CPUTime: 237.973618 Memory: 3227.152344 MB [Partition 0][Node 0] End of program Application 287091 resources: utime ~940s, stime ~13s, Rss ~126692, inblocks ~66494, outblocks ~71264 [SSH] exit-status: 0 [NAMD-Run] $ /bin/sh -xe /tmp/hudson4106908679381642502.sh + scp inca@jyc1.ncsa.illinois.edu:/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 inca@jyc1.ncsa.illinois.edu:/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 inca@jyc1.ncsa.illinois.edu:/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