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 158097.jyc ['/scratch/jenkins/applications/namd/2.10'] /scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/retest : batch submitted (2) Charm++> Running on Gemini (GNI) with 4 processes Charm++> static SMSG Charm++> SMSG memory: 19.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> Cray TLB page size: 2048K Charm++> Running in non-SMP mode: numPes 4 Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.6.1-rc1-1-gba7c3c3-namd-charm-6.6.1-build-2014-Dec-08-28969 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (32-way SMP). Info: NAMD 2.10 for CRAY-XT-ugni Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60601 for gni-crayxc Info: Built Sun Apr 3 22:39:39 CDT 2016 by inca on jyc1 Info: Running on 4 processors, 4 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00576726 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/2016-04-04T01:57:02.053108/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: 1.49685 Info: TIME FOR READING PDB FILE: 0.345918 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 2.83869 s, 3127.38 MB of memory in use Info: Startup phase 0 took 0.000190663 s, 3127.38 MB of memory in use Info: ADDED 218698 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.195857 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 0.000980638 s, 3149.39 MB of memory in use Info: Startup phase 3 took 0.00011054 s, 3149.39 MB of memory in use Info: Startup phase 4 took 0.000375573 s, 3149.39 MB of memory in use Info: Startup phase 5 took 0.000112711 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 0.0448102 s, 3168.01 MB of memory in use Info: PME using 4 and 4 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 2 3 Info: PME TRANS LOCATIONS: 0 1 2 3 Info: PME USING 4 GRID NODES AND 4 TRANS NODES Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 7 took 0.423036 s, 3168.01 MB of memory in use Info: Startup phase 8 took 0.00762483 s, 3176.01 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.000475203 s, 3176.01 MB of memory in use Info: CREATING 2900 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: Startup phase 10 took 0.00561267 s, 3176.01 MB of memory in use Info: Startup phase 11 took 0.00018981 s, 3176.01 MB of memory in use Info: Startup phase 12 took 0.000216348 s, 3176.01 MB of memory in use Info: Finished startup at 3.51829 s, 3176.01 MB of memory in use ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 12352.4560 14603.1480 4549.0710 48.1064 -362073.7644 24229.5343 0.0000 0.0000 82752.2738 -223539.1750 301.0300 -306291.4487 -223524.8476 301.0300 -2568.6725 -3582.2555 921491.4634 -2568.6725 -3582.2555 ENERGY: 1 18844.4109 15785.9133 4571.2456 53.5350 -361670.8137 24319.4022 0.0000 0.0000 75223.8495 -222872.4573 273.6437 -298096.3067 -223478.1937 273.6437 -3192.4049 -3497.3102 921491.4634 -3192.4049 -3497.3102 ENERGY: 2 29488.6214 18758.6024 4637.0922 69.5538 -360338.7682 24512.0178 0.0000 0.0000 61082.0538 -221790.8268 222.1997 -282872.8806 -223476.2576 222.1997 -4269.6708 -3354.1998 921491.4634 -4269.6708 -3354.1998 ENERGY: 3 29918.6891 22271.8870 4734.9573 94.3383 -358090.2897 24689.8970 0.0000 0.0000 54714.9832 -221665.5378 199.0381 -276380.5211 -223477.2859 199.0381 -4381.8243 -3200.6937 921491.4634 -4381.8243 -3200.6937 ENERGY: 4 19827.4664 25006.8856 4848.8883 125.1325 -355303.8942 24849.5776 0.0000 0.0000 58070.8721 -222575.0717 211.2459 -280645.9438 -223447.0524 211.2459 -3364.1641 -3048.1295 921491.4634 -3364.1641 -3048.1295 ENERGY: 5 13036.3493 26178.7950 4962.9626 158.6498 -352372.2980 25088.6262 0.0000 0.0000 59867.7844 -223079.1309 217.7825 -282946.9152 -223360.7371 217.7825 -2383.2339 -2851.6449 921491.4634 -2383.2339 -2851.6449 ENERGY: 6 18385.4957 25630.3461 5063.5878 191.5051 -349783.2223 25459.6294 0.0000 0.0000 52507.9933 -222544.6648 191.0096 -275052.6582 -223356.7152 191.0096 -2314.8218 -2605.9946 921491.4634 -2314.8218 -2605.9946 ENERGY: 7 27980.6008 23734.7915 5141.9525 220.6179 -347598.0130 25887.6534 0.0000 0.0000 42953.1286 -221679.2683 156.2517 -264632.3969 -223352.8554 156.2517 -2593.7691 -2341.6011 921491.4634 -2593.7691 -2341.6011 ENERGY: 8 28660.4004 21173.3706 5194.4399 243.5492 -345793.3011 26266.0174 0.0000 0.0000 42465.0707 -221790.4529 154.4763 -264255.5237 -223296.4331 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011 ENERGY: 9 20060.8537 18806.4011 5223.1938 258.7496 -344109.9403 26591.7245 0.0000 0.0000 50541.8171 -222627.2005 183.8572 -273169.0176 -223230.8086 183.8572 -1151.0633 -1886.9948 921491.4634 -1151.0633 -1886.9948 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 14350.7486 17395.0176 5234.2194 265.4605 -342745.2672 26963.6414 0.0000 0.0000 55373.6415 -223162.5381 201.4341 -278536.1796 -223232.0104 201.4341 -586.8334 -1656.6309 921491.4634 -586.8334 -1656.6309 ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0266 27435.0793 0.0000 0.0000 49899.6949 -222651.4170 181.5214 -272551.1119 -223231.3829 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296 ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2133 27945.8074 0.0000 0.0000 40727.6954 -221906.7861 148.1562 -262634.4815 -223172.5614 148.1562 -1887.2027 -1155.3187 921491.4634 -1887.2027 -1155.3187 ENERGY: 13 25810.1550 20340.2227 5243.3633 239.3557 -340247.5483 28408.4744 0.0000 0.0000 38364.5171 -221841.4601 139.5596 -260205.9772 -223110.9488 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511 ENERGY: 14 18229.5293 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 -341073.7437 29909.1296 0.0000 0.0000 43310.7888 -222477.2332 157.5527 -265788.0220 -223107.6652 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016 ENERGY: 17 24285.5816 20685.3759 5300.2791 158.0483 -342718.3075 30497.9364 0.0000 0.0000 39857.6662 -221933.4199 144.9912 -261791.0862 -223067.7881 144.9912 -418.5180 -445.9262 921491.4634 -418.5180 -445.9262 ENERGY: 18 23242.4117 20468.5288 5310.2673 142.6286 -344641.7090 31004.0211 0.0000 0.0000 42309.0086 -222164.8430 153.9085 -264473.8516 -223068.8514 153.9085 -264.8020 -408.6302 921491.4634 -264.8020 -408.6302 ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5495 31434.4322 0.0000 0.0000 47714.3022 -222798.8270 173.5715 -270513.1292 -223071.3655 173.5715 41.9015 -392.2664 921491.4634 41.9015 -392.2664 LDB: ============= START OF LOAD BALANCING ============== 13.0451 LDB: ============== END OF LOAD BALANCING =============== 13.0451 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13.0456 TIMING: 20 CPU: 10.4544, 0.474474/step Wall: 10.4544, 0.474474/step, 0.0632631 hours remaining, 3217.507812 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 22054.9969 5321.8173 125.9640 -348206.1516 31862.6111 0.0000 0.0000 47960.4281 -222914.8283 174.4669 -270875.2564 -223082.7607 174.4669 -133.8115 -346.5459 921491.4634 -133.8115 -346.5459 ENERGY: 21 24039.1423 23261.1505 5329.8151 124.9653 -349366.5698 32291.6370 0.0000 0.0000 42039.3836 -222280.4760 152.9277 -264319.8596 -223063.1338 152.9277 -740.3954 -247.6204 921491.4634 -740.3954 -247.6204 ENERGY: 22 27739.0450 24128.7772 5344.8281 128.0343 -349763.5536 32625.8383 0.0000 0.0000 37948.0934 -221848.9373 138.0447 -259797.0307 -223062.3008 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 41280.9383 -222228.9634 150.1687 -263509.9016 -223063.4053 150.1687 -121.6533 -27.8474 921491.4634 -121.6533 -27.8474 ENERGY: 24 16511.8017 23459.5972 5407.7262 142.1780 -348420.3087 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 21778.2433 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 -347249.8435 33136.3761 0.0000 0.0000 43029.5317 -222160.8746 156.5296 -265190.4063 -223051.5349 156.5296 769.4263 319.1965 921491.4634 769.4263 319.1965 ENERGY: 27 26456.6584 17946.7065 5557.4986 167.2901 -347403.8184 33225.3823 0.0000 0.0000 42147.2259 -221903.0567 153.3200 -264050.2826 -223051.1656 153.3200 220.6605 393.1594 921491.4634 220.6605 393.1594 ENERGY: 28 21041.4522 17329.1339 5601.2360 173.7564 -347813.2806 33197.2135 0.0000 0.0000 47975.5933 -222494.8955 174.5220 -270470.4887 -223001.5674 174.5220 79.1066 399.7476 921491.4634 79.1066 399.7476 ENERGY: 29 15396.3270 18061.9471 5634.3634 178.8635 -348340.9353 33114.0513 0.0000 0.0000 52817.3032 -223138.0798 192.1348 -275955.3830 -223013.8479 192.1348 -116.7881 392.2540 921491.4634 -116.7881 392.2540 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 18751.3177 19659.9906 5655.0732 182.5488 -348790.2987 33060.9284 0.0000 0.0000 48617.0317 -222863.4084 176.8554 -271480.4401 -223014.4703 176.8554 -820.6934 415.3193 921491.4634 -820.6934 415.3193 ENERGY: 31 27694.5951 21259.1819 5664.2790 184.9293 -348929.5884 33008.3021 0.0000 0.0000 39136.7131 -221981.5878 142.3686 -261118.3010 -223012.7195 142.3686 -1451.9807 460.8912 921491.4634 -1451.9807 460.8912 ENERGY: 32 30068.2853 22087.7452 5665.1959 186.2529 -348469.1899 32843.5146 0.0000 0.0000 35956.7802 -221661.4158 130.8009 -257618.1960 -222879.6158 130.8009 -898.8256 477.0667 921491.4634 -898.8256 477.0667 ENERGY: 33 21814.4412 21866.1208 5662.7076 186.8472 -347503.8045 32533.7071 0.0000 0.0000 43073.5125 -222366.4681 156.6896 -265439.9806 -222875.1213 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050 ENERGY: 34 13147.3107 20822.2764 5661.3994 187.1344 -346393.9751 32190.4000 0.0000 0.0000 51261.5111 -223123.9430 186.4753 -274385.4541 -222873.5745 186.4753 2726.2718 368.4768 921491.4634 2726.2718 368.4768 ENERGY: 35 14939.6596 19533.2380 5664.6046 187.4826 -345707.8424 31926.7432 0.0000 0.0000 50536.7216 -222919.3928 183.8387 -273456.1144 -222870.5852 183.8387 3009.1611 277.1950 921491.4634 3009.1611 277.1950 ENERGY: 36 23992.4072 18619.4977 5673.2513 188.1412 -345737.5537 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 27662.2271 18555.9997 5686.0165 189.1736 -346400.2316 31489.4429 0.0000 0.0000 41035.8279 -221781.5441 149.2771 -262817.3719 -222776.0506 149.2771 189.9686 -80.8845 921491.4634 189.9686 -80.8845 ENERGY: 38 21417.9357 19485.8051 5699.4394 190.5896 -347297.8750 31169.4569 0.0000 0.0000 46867.8924 -222466.7559 170.4925 -269334.6483 -222782.6198 170.4925 -1003.8464 -364.7808 921491.4634 -1003.8464 -364.7808 ENERGY: 39 14905.2239 21194.3324 5709.6116 192.2159 -348062.9362 30838.9348 0.0000 0.0000 52072.4157 -223150.2020 189.4251 -275222.6177 -222787.6442 189.4251 -2066.3976 -633.0733 921491.4634 -2066.3976 -633.0733 TIMING: 40 CPU: 19.9392, 0.474242/step Wall: 19.9392, 0.474242/step, 0.0605976 hours remaining, 3218.464844 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 47793.1195 -222862.0500 173.8582 -270655.1695 -222794.4436 173.8582 -3285.9428 -815.4643 921491.4634 -3285.9428 -815.4643 ENERGY: 41 27454.8769 24388.3754 5707.1933 194.7033 -347996.2240 30319.6952 0.0000 0.0000 37998.4751 -221932.9048 138.2280 -259931.3799 -222755.1647 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 34554.7186 -221626.4420 125.7006 -256181.1605 -222751.8055 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 -222301.1650 151.2299 -263873.8175 -222749.5269 151.2299 -409.4029 -982.8641 921491.4634 -409.4029 -982.8641 ENERGY: 44 13688.4096 20366.1989 5642.0670 190.5057 -342301.7066 29147.7409 0.0000 0.0000 50206.1687 -223060.6158 182.6362 -273266.7845 -222789.1127 182.6362 2147.6094 -988.8248 921491.4634 2147.6094 -988.8248 ENERGY: 45 14321.4099 17966.5587 5618.8540 186.4749 -340529.7786 28826.5124 0.0000 0.0000 50723.4105 -222886.5582 184.5178 -273609.9687 -222752.6208 184.5178 3021.8264 -984.7720 921491.4634 3021.8264 -984.7720 ENERGY: 46 21810.6589 16543.1497 5604.0209 181.6747 -339671.2258 28584.9900 0.0000 0.0000 44777.2512 -222169.4804 162.8873 -266946.7316 -222751.4823 162.8873 1989.9577 -1018.5225 921491.4634 1989.9577 -1018.5225 ENERGY: 47 25437.8369 16504.7274 5601.0153 176.7222 -339657.9450 28339.0468 0.0000 0.0000 41682.3532 -221916.2431 151.6289 -263598.5964 -222754.8496 151.6289 54.8288 -1124.4910 921491.4634 54.8288 -1124.4910 ENERGY: 48 21357.5060 17642.4096 5610.4033 172.2811 -340167.0770 28053.2905 0.0000 0.0000 44880.0447 -222451.1418 163.2613 -267331.1864 -222747.8061 163.2613 -1888.5357 -1283.7457 921491.4634 -1888.5357 -1283.7457 ENERGY: 49 16985.3515 19390.5976 5630.3277 169.0122 -340784.2163 27774.0614 0.0000 0.0000 47923.0136 -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 -341202.9165 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 22300.8008 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 20876.6367 21508.4524 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 20168.3230 5741.5298 177.3856 -338073.5151 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 17325.1626 18996.7298 5745.1677 182.3525 -337579.2205 26194.8264 0.0000 0.0000 46522.3671 -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 -338017.4584 26036.1975 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 19414.2157 5740.7572 191.7056 -339107.6099 25882.7605 0.0000 0.0000 42990.4501 -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 -340404.3082 25718.1138 0.0000 0.0000 45412.5623 -222594.1500 165.1984 -268006.7122 -222577.8453 165.1984 -1125.6285 -1313.5157 921491.4634 -1125.6285 -1313.5157 ENERGY: 59 19374.3744 22284.0261 5740.2029 197.5683 -341451.8759 25574.1727 0.0000 0.0000 45544.2648 -222737.2667 165.6775 -268281.5315 -222582.7241 165.6775 -3411.1337 -1378.9660 921491.4634 -3411.1337 -1378.9660 TIMING: 60 CPU: 29.412, 0.473639/step Wall: 29.412, 0.473639/step, 0.0578892 hours remaining, 3218.855469 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 -341915.2507 25462.3565 0.0000 0.0000 41666.5931 -222377.2551 151.5716 -264043.8482 -222570.6176 151.5716 -5200.1104 -1391.6025 921491.4634 -5200.1104 -1391.6025 ENERGY: 61 26674.7927 22795.6787 5746.9986 197.7625 -341507.2978 25336.2700 0.0000 0.0000 38754.3265 -222001.4687 140.9776 -260755.7953 -222554.3352 140.9776 -5512.1720 -1343.6393 921491.4634 -5512.1720 -1343.6393 ENERGY: 62 23713.3995 21736.8997 5748.3994 195.5102 -340178.4239 25148.9603 0.0000 0.0000 41422.2907 -222212.9639 150.6829 -263635.2546 -222552.0907 150.6829 -3887.3627 -1256.6181 921491.4634 -3887.3627 -1256.6181 ENERGY: 63 17514.2894 20290.2285 5745.1998 191.8569 -338254.7868 24925.5375 0.0000 0.0000 46858.5846 -222729.0901 170.4587 -269587.6747 -222547.7675 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 48293.1730 -222842.0381 175.6773 -271135.2110 -222561.4986 175.6773 1265.5617 -1044.2088 921491.4634 1265.5617 -1044.2088 ENERGY: 65 19705.6387 18234.5067 5720.3377 182.0597 -335286.5204 24621.7011 0.0000 0.0000 44429.9444 -222392.3322 161.6239 -266822.2765 -222559.5546 161.6239 2327.6923 -981.2890 921491.4634 2327.6923 -981.2890 ENERGY: 66 23379.3198 18178.8887 5700.6416 177.0884 -335167.4132 24541.0361 0.0000 0.0000 41150.1725 -222040.2660 149.6930 -263190.4384 -222559.7128 149.6930 2143.8305 -1012.9653 921491.4634 2143.8305 -1012.9653 ENERGY: 67 21519.5825 18700.7266 5680.7505 172.8625 -335835.2249 24451.2304 0.0000 0.0000 43013.1052 -222296.9672 156.4699 -265310.0724 -222563.8338 156.4699 1146.4321 -1149.3075 921491.4634 1146.4321 -1149.3075 ENERGY: 68 17680.6162 19473.4214 5665.6119 169.8446 -336816.7449 24355.0772 0.0000 0.0000 46695.1031 -222777.0704 169.8640 -269472.1736 -222563.1958 169.8640 -533.1231 -1350.2483 921491.4634 -533.1231 -1350.2483 ENERGY: 69 18842.4751 20094.5655 5659.7335 168.3399 -337777.7070 24286.5633 0.0000 0.0000 45946.9670 -222779.0627 167.1424 -268726.0296 -222564.0332 167.1424 -2779.5016 -1554.6030 921491.4634 -2779.5016 -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 -338344.4666 24244.1912 0.0000 0.0000 40895.8147 -222251.1806 148.7677 -263146.9953 -222565.8440 148.7677 -4812.4045 -1724.3818 921491.4634 -4812.4045 -1724.3818 ENERGY: 71 28189.8263 19687.0901 5681.7657 169.8512 -338280.6762 24173.9254 0.0000 0.0000 38448.3173 -221929.9001 139.8644 -260378.2174 -222566.4518 139.8644 -5473.5666 -1853.2190 921491.4634 -5473.5666 -1853.2190 ENERGY: 72 23727.6571 18857.6814 5706.8665 172.6037 -337528.2064 24038.3798 0.0000 0.0000 42738.3503 -222286.6675 155.4704 -265025.0179 -222525.8447 155.4704 -4315.3028 -1947.4862 921491.4634 -4315.3028 -1947.4862 ENERGY: 73 16493.2848 18282.5327 5736.5768 176.3701 -336410.7711 23875.1232 0.0000 0.0000 48993.3020 -222853.5814 178.2242 -271846.8835 -222501.3401 178.2242 -2196.1795 -1993.4479 921491.4634 -2196.1795 -1993.4479 ENERGY: 74 14920.3257 18445.5882 5765.7962 180.7323 -335459.2339 23754.9617 0.0000 0.0000 49505.8492 -222885.9806 180.0887 -272391.8298 -222496.3761 180.0887 -495.0839 -2003.1168 921491.4634 -495.0839 -2003.1168 ENERGY: 75 19899.6436 19448.4298 5789.8058 185.2404 -335174.0288 23698.7353 0.0000 0.0000 43811.0535 -222341.1203 159.3726 -266152.1739 -222492.3610 159.3726 105.3884 -2013.1492 921491.4634 105.3884 -2013.1492 ENERGY: 76 24088.0854 20909.5965 5804.9698 189.4305 -335690.6756 23665.5789 0.0000 0.0000 39065.9955 -221967.0190 142.1114 -261033.0145 -222445.7221 142.1114 -89.2495 -2070.9252 921491.4634 -89.2495 -2070.9252 ENERGY: 77 22199.2676 22223.0498 5809.9321 192.8995 -336701.6738 23613.9740 0.0000 0.0000 40464.2916 -222198.2594 147.1980 -262662.5510 -222417.3391 147.1980 -599.8259 -2169.1062 921491.4634 -599.8259 -2169.1062 ENERGY: 78 17886.0019 22851.3492 5805.4285 195.2662 -337741.3159 23553.3821 0.0000 0.0000 44753.0528 -222696.8351 162.7993 -267449.8879 -222421.1606 162.7993 -1412.5336 -2278.9368 921491.4634 -1412.5336 -2278.9368 ENERGY: 79 18108.1444 22595.1006 5794.6681 196.2478 -338412.9961 23516.3124 0.0000 0.0000 45459.4053 -222743.1175 165.3688 -268202.5228 -222423.9075 165.3688 -2660.1326 -2353.4764 921491.4634 -2660.1326 -2353.4764 TIMING: 80 CPU: 38.872, 0.473002/step Wall: 38.872, 0.473002/step, 0.0551835 hours remaining, 3219.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 23193.1683 21560.0612 5781.8893 195.6591 -338486.0881 23496.1344 0.0000 0.0000 41930.4061 -222328.7697 152.5313 -264259.1758 -222421.6003 152.5313 -3928.2139 -2382.1056 921491.4634 -3928.2139 -2382.1056 ENERGY: 81 26423.0615 20084.9470 5771.1022 193.5009 -337763.9086 23440.7321 0.0000 0.0000 39839.6519 -222010.9129 144.9257 -261850.5649 -222384.6118 144.9257 -4377.6859 -2356.2322 921491.4634 -4377.6859 -2356.2322 ENERGY: 82 23281.9358 18596.7907 5764.2397 189.9463 -336325.0808 23318.6738 0.0000 0.0000 42895.4653 -222278.0292 156.0419 -265173.4946 -222383.3810 156.0419 -3616.8098 -2297.6228 921491.4634 -3616.8098 -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 15692.0181 17521.7593 5761.2958 180.7102 -333070.6344 23043.3534 0.0000 0.0000 48072.9174 -222798.5801 174.8761 -270871.4975 -222420.9191 174.8761 -1264.6407 -2119.1645 921491.4634 -1264.6407 -2119.1645 ENERGY: 85 19034.4749 18377.7082 5761.3316 176.5397 -332350.3363 22972.2187 0.0000 0.0000 43641.9416 -222386.1216 158.7574 -266028.0632 -222396.4597 158.7574 -1101.4912 -2031.8233 921491.4634 -1101.4912 -2031.8233 ENERGY: 86 22361.2996 19720.3241 5758.5583 173.6091 -332514.8438 22921.5212 0.0000 0.0000 39480.2342 -222099.2973 143.6182 -261579.5315 -222396.4728 143.6182 -1408.4309 -1992.0455 921491.4634 -1408.4309 -1992.0455 ENERGY: 87 21898.5873 20858.8153 5750.7775 172.4431 -333299.4428 22859.7331 0.0000 0.0000 39513.3019 -222245.7846 143.7385 -261759.0865 -222398.3221 143.7385 -1739.2136 -2002.6067 921491.4634 -1739.2136 -2002.6067 ENERGY: 88 19807.2124 21236.1263 5737.2297 173.3188 -334313.4194 22793.0785 0.0000 0.0000 42007.3339 -222559.1198 152.8111 -264566.4537 -222408.9127 152.8111 -2036.3959 -2043.8954 921491.4634 -2036.3959 -2043.8954 ENERGY: 89 20138.2922 20745.5547 5719.3133 176.3160 -335202.8321 22743.6988 0.0000 0.0000 43113.7497 -222565.9074 156.8360 -265679.6571 -222389.0012 156.8360 -2409.8246 -2071.1686 921491.4634 -2409.8246 -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 22705.2746 0.0000 0.0000 42377.6758 -222345.4869 154.1583 -264723.1627 -222389.2091 154.1583 -2670.9831 -2080.5817 921491.4634 -2670.9831 -2080.5817 ENERGY: 91 23737.5988 18627.1146 5683.0577 187.2277 -335678.4156 22643.5819 0.0000 0.0000 42539.3830 -222260.4520 154.7466 -264799.8350 -222388.3579 154.7466 -2499.0953 -2078.8098 921491.4634 -2499.0953 -2078.8098 ENERGY: 92 21523.8220 18060.4537 5672.6738 194.0387 -335129.0783 22543.7115 0.0000 0.0000 44665.3079 -222469.0706 162.4801 -267134.3786 -222389.6056 162.4801 -1910.9683 -2078.9076 921491.4634 -1910.9683 -2078.9076 ENERGY: 93 18788.3598 18281.5995 5671.3717 200.9119 -334319.2922 22433.7892 0.0000 0.0000 46311.8833 -222631.3768 168.4699 -268943.2601 -222367.8859 168.4699 -1385.1718 -2068.2565 921491.4634 -1385.1718 -2068.2565 ENERGY: 94 18530.9329 19242.9915 5679.4418 207.1113 -333693.3060 22351.2078 0.0000 0.0000 45144.9171 -222536.7037 164.2248 -267681.6208 -222367.0862 164.2248 -1347.2600 -2063.4575 921491.4634 -1347.2600 -2063.4575 ENERGY: 95 20040.4586 20654.3437 5695.3527 212.0383 -333603.6976 22302.2586 0.0000 0.0000 42387.6997 -222311.5460 154.1948 -264699.2457 -222367.4631 154.1948 -1793.7083 -2083.6407 921491.4634 -1793.7083 -2083.6407 ENERGY: 96 20584.1064 22050.3789 5716.0483 215.1945 -334091.8991 22265.7317 0.0000 0.0000 40970.7077 -222289.7315 149.0402 -263260.4392 -222356.3659 149.0402 -2389.6990 -2142.8255 921491.4634 -2389.6990 -2142.8255 ENERGY: 97 19809.1309 22949.2012 5737.7476 216.2279 -334886.9640 22225.8322 0.0000 0.0000 41505.2398 -222443.5843 150.9847 -263948.8242 -222346.5814 150.9847 -2891.9374 -2214.1665 921491.4634 -2891.9374 -2214.1665 ENERGY: 98 19979.7557 22958.8353 5756.3117 214.8681 -335616.8430 22188.2114 0.0000 0.0000 41993.4227 -222525.4381 152.7605 -264518.8608 -222347.6396 152.7605 -3206.5490 -2272.3421 921491.4634 -3206.5490 -2272.3421 ENERGY: 99 22029.8952 22024.0795 5768.5777 211.0972 -336009.8228 22159.4702 0.0000 0.0000 41425.1769 -222391.5262 150.6934 -263816.7031 -222348.0703 150.6934 -3235.8097 -2296.7687 921491.4634 -3235.8097 -2296.7687 LDB: ============= START OF LOAD BALANCING ============== 50.9217 LDB: Largest compute 200 load 0.429198 is 1.2% of average load 36.876343 LDB: Average compute 0.051680 is 0.1% of average load 36.876343 LDB: Partitioning computes with target load 3.687634 LDB: Increased migratable compute count from 2736 to 2736 LDB: Largest unpartitionable compute is 0.056032 LDB: ============== END OF LOAD BALANCING =============== 50.9239 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50.9248 Info: Initial time: 4 CPUs 0.473527 s/step 5.48064 days/ns 3219.38 MB memory TIMING: 100 CPU: 48.3216, 0.472478/step Wall: 48.3216, 0.472478/step, 0.0524975 hours remaining, 3219.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 23587.3020 20475.3729 5773.0376 205.1509 -335896.4620 22125.7988 0.0000 0.0000 41455.8051 -222273.9948 150.8048 -263729.7999 -222326.1724 150.8048 -2788.3919 -2294.3879 921491.4634 -2788.3919 -2294.3879 ENERGY: 101 22287.2999 18933.8501 5770.3900 197.5201 -335238.2410 22065.3980 0.0000 0.0000 43590.2957 -222393.4872 158.5695 -265983.7829 -222319.4704 158.5695 -1880.2672 -2262.6846 921491.4634 -1880.2672 -2262.6846 ENERGY: 102 19420.3335 17951.6560 5762.8059 188.8891 -334088.2231 21980.7896 0.0000 0.0000 46153.7219 -222630.0272 167.8946 -268783.7490 -222317.3980 167.8946 -924.5794 -2215.2271 921491.4634 -924.5794 -2215.2271 ENERGY: 103 18429.6589 17794.2510 5753.5002 180.0834 -332765.4443 21898.9792 0.0000 0.0000 46061.5885 -222647.3832 167.5594 -268708.9717 -222315.0113 167.5594 -521.9323 -2162.1475 921491.4634 -521.9323 -2162.1475 ENERGY: 104 20135.5162 18313.1191 5745.4365 171.9705 -331716.6191 21838.6802 0.0000 0.0000 43114.8219 -222397.0747 156.8399 -265511.8966 -222300.0341 156.8399 -904.7452 -2132.5693 921491.4634 -904.7452 -2132.5693 ENERGY: 105 21674.8148 19112.5118 5740.5773 165.3638 -331353.5904 21791.8563 0.0000 0.0000 40663.3131 -222205.1532 147.9220 -262868.4663 -222297.2861 147.9220 -1781.0303 -2140.0924 921491.4634 -1781.0303 -2140.0924 ENERGY: 106 20688.3526 19760.1603 5739.0355 160.9482 -331684.6911 21743.4749 0.0000 0.0000 41270.8908 -222321.8288 150.1322 -263592.7197 -222299.8102 150.1322 -2687.8655 -2192.8737 921491.4634 -2687.8655 -2192.8737 ENERGY: 107 18828.1851 20041.3660 5739.7936 159.1631 -332486.5660 21693.8616 0.0000 0.0000 43452.4231 -222571.7735 158.0680 -266024.1966 -222302.3923 158.0680 -3435.4056 -2264.9714 921491.4634 -3435.4056 -2264.9714 ENERGY: 108 19374.7527 19955.6334 5740.9974 160.1493 -333435.9265 21654.4583 0.0000 0.0000 43952.1729 -222597.7626 159.8859 -266549.9355 -222305.0565 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 -222368.4821 154.1701 -264749.3859 -222289.2483 154.1701 -4162.2877 -2354.5142 921491.4634 -4162.2877 -2354.5142 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 24310.7312 19315.3191 5736.8740 169.5643 -334907.1601 21583.6717 0.0000 0.0000 41568.0399 -222222.9600 151.2131 -263790.9999 -222288.3778 151.2131 -3608.1962 -2356.1915 921491.4634 -3608.1962 -2356.1915 ENERGY: 111 22660.5936 19186.3867 5728.6091 176.9885 -335028.8262 21518.8536 0.0000 0.0000 43385.4035 -222371.9911 157.8242 -265757.3946 -222286.8997 157.8242 -2331.3777 -2338.2312 921491.4634 -2331.3777 -2338.2312 ENERGY: 112 19381.8199 19463.5169 5716.4074 185.3624 -334677.6374 21440.9490 0.0000 0.0000 45860.8185 -222628.7633 166.8291 -268489.5818 -222302.4567 166.8291 -894.2292 -2309.1963 921491.4634 -894.2292 -2309.1963 ENERGY: 113 18216.1582 20180.8084 5702.4491 194.0323 -334046.4825 21376.2232 0.0000 0.0000 45761.5815 -222615.2299 166.4681 -268376.8115 -222273.7400 166.4681 -55.6425 -2273.8625 921491.4634 -55.6425 -2273.8625 ENERGY: 114 19843.9972 21062.4095 5689.3793 202.2945 -333472.4289 21337.7637 0.0000 0.0000 42964.6870 -222371.8976 156.2937 -265336.5847 -222272.2452 156.2937 -128.5963 -2261.6571 921491.4634 -128.5963 -2261.6571 ENERGY: 115 21448.4486 21679.6563 5680.2429 209.5308 -333239.9680 21316.4508 0.0000 0.0000 40710.1056 -222195.5331 148.0922 -262905.6387 -222272.7006 148.0922 -905.3248 -2296.5621 921491.4634 -905.3248 -2296.5621 ENERGY: 116 20838.2583 21694.4197 5677.2615 215.2237 -333429.0369 21301.4964 0.0000 0.0000 41385.0931 -222317.2842 150.5476 -263702.3773 -222276.5257 150.5476 -2000.5240 -2380.1423 921491.4634 -2000.5240 -2380.1423 ENERGY: 117 19309.7303 21105.1712 5681.4214 219.0426 -333858.2254 21295.0742 0.0000 0.0000 43733.0003 -222514.7854 159.0886 -266247.7857 -222254.7025 159.0886 -3196.9893 -2479.5443 921491.4634 -3196.9893 -2479.5443 ENERGY: 118 19488.7485 20180.1711 5691.5867 220.7069 -334305.8418 21303.6951 0.0000 0.0000 44852.5145 -222568.4190 163.1611 -267420.9335 -222257.5957 163.1611 -4287.8518 -2560.8626 921491.4634 -4287.8518 -2560.8626 ENERGY: 119 21608.8170 19327.4368 5705.7183 220.1523 -334582.5766 21318.6507 0.0000 0.0000 43971.5398 -222430.2617 159.9564 -266401.8015 -222258.7219 159.9564 -4948.0951 -2603.4635 921491.4634 -4948.0951 -2603.4635 LDB: ============= START OF LOAD BALANCING ============== 60.3581 LDB: ============== END OF LOAD BALANCING =============== 60.3581 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60.3586 TIMING: 120 CPU: 57.755, 0.471671/step Wall: 57.755, 0.471671/step, 0.0497875 hours remaining, 3219.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 23278.7482 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 -4802.3838 -2609.8233 921491.4634 -4802.3838 -2609.8233 ENERGY: 121 22753.8286 18833.9839 5735.1155 213.1885 -334109.3886 21287.1663 0.0000 0.0000 42902.9082 -222383.1976 156.0690 -265286.1058 -222238.8455 156.0690 -3789.7329 -2573.0324 921491.4634 -3789.7329 -2573.0324 ENERGY: 122 20911.3204 19183.7910 5744.9150 207.6394 -333246.0910 21235.0876 0.0000 0.0000 43471.2678 -222492.0697 158.1365 -265963.3376 -222236.2048 158.1365 -2259.2351 -2503.9466 921491.4634 -2259.2351 -2503.9466 ENERGY: 123 19716.6567 19702.2261 5748.9495 201.5075 -332195.6665 21181.3173 0.0000 0.0000 43159.1486 -222485.8609 157.0011 -265645.0095 -222233.3015 157.0011 -827.7759 -2423.1752 921491.4634 -827.7759 -2423.1752 ENERGY: 124 19701.7331 20151.8502 5747.1965 195.4812 -331340.9825 21138.0468 0.0000 0.0000 42008.6529 -222398.0218 152.8159 -264406.6747 -222234.8509 152.8159 8.3515 -2371.2952 921491.4634 8.3515 -2371.2952 ENERGY: 125 19961.8490 20319.7042 5741.5018 190.2907 -331002.3876 21106.9631 0.0000 0.0000 41347.6159 -222334.4629 150.4113 -263682.0788 -222218.5352 150.4113 16.1239 -2370.5229 921491.4634 16.1239 -2370.5229 ENERGY: 126 19913.8781 20060.3740 5734.4101 186.3237 -331257.3388 21089.4917 0.0000 0.0000 41888.6056 -222384.2557 152.3792 -264272.8613 -222220.0405 152.3792 -757.3346 -2430.8872 921491.4634 -757.3346 -2430.8872 ENERGY: 127 20034.1247 19457.5519 5728.8730 183.8512 -331985.2681 21088.4980 0.0000 0.0000 43047.2721 -222445.0973 156.5941 -265492.3694 -222223.2518 156.5941 -2122.5054 -2533.3235 921491.4634 -2122.5054 -2533.3235 ENERGY: 128 20681.9268 18818.3078 5727.0308 182.9174 -332977.2827 21101.0436 0.0000 0.0000 44006.3126 -222459.7437 160.0829 -266466.0563 -222232.5707 160.0829 -3698.9565 -2655.1908 921491.4634 -3698.9565 -2655.1908 ENERGY: 129 21368.2885 18554.7976 5729.8505 183.4688 -333997.8250 21115.0501 0.0000 0.0000 44607.0894 -222439.2801 162.2683 -267046.3695 -222215.2565 162.2683 -4993.9820 -2763.9222 921491.4634 -4993.9820 -2763.9222 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 21553.6087 18898.7761 5736.4508 185.0194 -334776.0137 21118.0422 0.0000 0.0000 44811.1498 -222472.9666 163.0106 -267284.1164 -222216.5364 163.0106 -5536.0554 -2842.3154 921491.4634 -5536.0554 -2842.3154 ENERGY: 131 21530.9955 19804.6628 5745.0872 187.0957 -335083.2644 21105.7069 0.0000 0.0000 44221.5104 -222488.2059 160.8657 -266709.7162 -222215.1804 160.8657 -5164.7863 -2872.9597 921491.4634 -5164.7863 -2872.9597 ENERGY: 132 21696.5184 20951.9798 5753.4447 189.2233 -334841.7369 21081.3851 0.0000 0.0000 42732.1267 -222437.0590 155.4477 -265169.1857 -222222.8146 155.4477 -4015.6410 -2856.5553 921491.4634 -4015.6410 -2856.5553 ENERGY: 133 21569.7011 21939.4306 5759.4053 191.1377 -334187.7139 21049.8506 0.0000 0.0000 41346.5715 -222331.6172 150.4075 -263678.1887 -222209.0242 150.4075 -2436.6193 -2806.2333 921491.4634 -2436.6193 -2806.2333 ENERGY: 134 20380.1720 22407.7422 5761.0449 192.4922 -333420.8526 21018.0949 0.0000 0.0000 41320.1609 -222341.1455 150.3114 -263661.3064 -222206.0447 150.3114 -846.9781 -2759.4267 921491.4634 -846.9781 -2759.4267 ENERGY: 135 18735.1493 22221.9400 5757.7067 193.2251 -332860.3441 20999.0422 0.0000 0.0000 42497.1277 -222456.1530 154.5929 -264953.2807 -222204.4870 154.5929 191.9083 -2745.1432 921491.4634 191.9083 -2745.1432 ENERGY: 136 18381.4540 21453.0791 5750.0867 193.4037 -332655.7484 21006.3295 0.0000 0.0000 43348.3541 -222523.0414 157.6894 -265871.3955 -222211.0690 157.6894 198.1851 -2776.3542 921491.4634 198.1851 -2776.3542 ENERGY: 137 19975.5715 20347.8312 5740.3098 193.2572 -332832.5914 21040.1067 0.0000 0.0000 43092.4470 -222443.0679 156.7585 -265535.5149 -222209.8934 156.7585 -927.2501 -2841.0684 921491.4634 -927.2501 -2841.0684 ENERGY: 138 21874.8524 19195.4801 5730.8549 192.8766 -333203.4339 21083.5324 0.0000 0.0000 42784.9640 -222340.8735 155.6399 -265125.8375 -222213.1811 155.6399 -2704.7054 -2927.3524 921491.4634 -2704.7054 -2927.3524 ENERGY: 139 22116.0295 18330.1124 5724.2506 192.4679 -333575.3357 21115.6333 0.0000 0.0000 43705.6789 -222391.1632 158.9892 -266096.8421 -222217.3484 158.9892 -4443.4106 -3015.1527 921491.4634 -4443.4106 -3015.1527 TIMING: 140 CPU: 67.1779, 0.471148/step Wall: 67.1779, 0.471148/step, 0.0471148 hours remaining, 3219.835938 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 20992.5976 17997.1577 5722.1741 192.2140 -333726.9441 21127.4061 0.0000 0.0000 45144.2513 -222551.1433 164.2224 -267695.3946 -222224.0361 164.2224 -5617.7626 -3080.3638 921491.4634 -5617.7626 -3080.3638 ENERGY: 141 20605.2148 18251.9195 5725.3083 192.2642 -333525.1324 21120.3060 0.0000 0.0000 45039.8864 -222590.2331 163.8427 -267630.1195 -222215.3920 163.8427 -6017.5038 -3087.0005 921491.4634 -6017.5038 -3087.0005 ENERGY: 142 21702.7400 18860.4298 5732.9228 192.6003 -332879.0280 21093.2714 0.0000 0.0000 42868.0674 -222428.9962 155.9422 -265297.0636 -222213.3920 155.9422 -5532.0376 -3029.5546 921491.4634 -5532.0376 -3029.5546 ENERGY: 143 22457.6180 19468.7636 5743.5741 193.1827 -331957.5932 21040.0377 0.0000 0.0000 40797.9948 -222256.4223 148.4119 -263054.4171 -222209.6223 148.4119 -4179.8277 -2928.5086 921491.4634 -4179.8277 -2928.5086 ENERGY: 144 21007.3340 19787.0058 5755.2166 193.9151 -331097.8395 20965.2215 0.0000 0.0000 41087.3102 -222301.8363 149.4643 -263389.1465 -222194.0939 149.4643 -2265.2408 -2825.3503 921491.4634 -2265.2408 -2825.3503 ENERGY: 145 18390.7600 19760.7603 5765.7577 194.6436 -330692.1921 20892.9233 0.0000 0.0000 43191.0818 -222496.2654 157.1173 -265687.3472 -222180.9591 157.1173 -495.5029 -2742.5238 921491.4634 -495.5029 -2742.5238 ENERGY: 146 17494.3905 19517.0964 5773.0763 195.1974 -330883.4474 20850.7305 0.0000 0.0000 44468.0627 -222584.8935 161.7626 -267052.9562 -222180.0851 161.7626 380.5832 -2698.3695 921491.4634 380.5832 -2698.3695 ENERGY: 147 19349.0814 19284.4052 5776.1299 195.3841 -331633.2790 20843.7952 0.0000 0.0000 43729.9298 -222454.5532 159.0775 -266184.4831 -222180.7854 159.0775 12.4496 -2697.6200 921491.4634 12.4496 -2697.6200 ENERGY: 148 21731.1608 19240.1452 5775.1361 195.0156 -332748.3459 20852.0477 0.0000 0.0000 42647.1434 -222307.6970 155.1386 -264954.8404 -222173.9040 155.1386 -1313.5162 -2742.2255 921491.4634 -1313.5162 -2742.2255 ENERGY: 149 22154.0981 19476.6233 5771.6403 193.9272 -333952.9654 20853.5363 0.0000 0.0000 43165.2620 -222337.8782 157.0234 -265503.1403 -222149.8010 157.0234 -2998.4811 -2814.2281 921491.4634 -2998.4811 -2814.2281 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 21015.8992 19956.3835 5767.3089 192.0924 -334899.3753 20845.5771 0.0000 0.0000 44606.5897 -222515.5243 162.2665 -267122.1141 -222153.2665 162.2665 -4472.9373 -2881.9211 921491.4634 -4472.9373 -2881.9211 ENERGY: 151 20656.1100 20586.9276 5763.7530 189.5631 -335303.4336 20835.7247 0.0000 0.0000 44710.6379 -222560.7174 162.6450 -267271.3553 -222155.1378 162.6450 -5407.8406 -2907.6330 921491.4634 -5407.8406 -2907.6330 ENERGY: 152 21757.0223 21203.4203 5761.8055 186.4838 -335072.1088 20820.7501 0.0000 0.0000 42914.6705 -222427.9563 156.1118 -265342.6268 -222175.0515 156.1118 -5552.0272 -2878.0876 921491.4634 -5552.0272 -2878.0876 ENERGY: 153 22396.4537 21618.6022 5761.5688 183.0547 -334307.6860 20787.1624 0.0000 0.0000 41296.2811 -222264.5631 150.2245 -263560.8442 -222152.0203 150.2245 -4765.4778 -2800.4122 921491.4634 -4765.4778 -2800.4122 ENERGY: 154 20952.1344 21640.3346 5761.9239 179.5647 -333344.9136 20735.3659 0.0000 0.0000 41746.1292 -222329.4608 151.8609 -264075.5900 -222148.7915 151.8609 -3178.1876 -2707.3606 921491.4634 -3178.1876 -2707.3606 ENERGY: 155 18734.5492 21249.5939 5761.4993 176.3183 -332564.0956 20691.4724 0.0000 0.0000 43448.4575 -222502.2051 158.0535 -265950.6625 -222145.9854 158.0535 -1408.3065 -2623.9033 921491.4634 -1408.3065 -2623.9033 ENERGY: 156 18312.4484 20599.9072 5758.8570 173.6449 -332218.9144 20684.3829 0.0000 0.0000 44137.5523 -222552.1216 160.5603 -266689.6739 -222166.8045 160.5603 -219.5096 -2571.5313 921491.4634 -219.5096 -2571.5313 ENERGY: 157 20043.0837 19943.2665 5753.0947 171.8900 -332363.0655 20715.7865 0.0000 0.0000 43325.6935 -222410.2508 157.6070 -265735.9443 -222155.5007 157.6070 -38.8543 -2554.7665 921491.4634 -38.8543 -2554.7665 ENERGY: 158 21695.0845 19425.3239 5743.5667 171.3409 -332829.8098 20761.5805 0.0000 0.0000 42713.6821 -222319.2313 155.3806 -265032.9134 -222157.3218 155.3806 -715.5935 -2586.7969 921491.4634 -715.5935 -2586.7969 ENERGY: 159 21695.6535 19084.6410 5730.9315 172.1899 -333376.4003 20800.7929 0.0000 0.0000 43483.6005 -222408.5910 158.1814 -265892.1915 -222160.0967 158.1814 -1882.1012 -2660.7875 921491.4634 -1882.1012 -2660.7875 TIMING: 160 CPU: 76.5914, 0.470673/step Wall: 76.5914, 0.470673/step, 0.0444524 hours remaining, 3220.000000 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 -333735.9153 20833.5471 0.0000 0.0000 44515.8596 -222542.3532 161.9365 -267058.2128 -222175.6785 161.9365 -3202.8705 -2752.7604 921491.4634 -3202.8705 -2752.7604 ENERGY: 161 21561.6002 18685.5960 5704.9782 178.2042 -333710.7596 20865.7132 0.0000 0.0000 44220.7113 -222493.9565 160.8628 -266714.6678 -222160.9737 160.8628 -4385.1102 -2823.4851 921491.4634 -4385.1102 -2823.4851 ENERGY: 162 22512.8125 18508.1494 5697.2826 183.0024 -333202.6496 20887.8856 0.0000 0.0000 43070.6067 -222342.9103 156.6790 -265413.5170 -222161.4905 156.6790 -5004.1554 -2859.8871 921491.4634 -5004.1554 -2859.8871 ENERGY: 163 21937.9852 18346.8657 5696.1509 188.4544 -332368.8224 20884.6196 0.0000 0.0000 43005.6962 -222309.0504 156.4429 -265314.7466 -222160.7800 156.4429 -4776.8220 -2868.7270 921491.4634 -4776.8220 -2868.7270 ENERGY: 164 19652.8066 18261.0400 5702.5306 194.0206 -331567.4468 20861.9109 0.0000 0.0000 44426.5345 -222468.6036 161.6115 -266895.1381 -222170.9032 161.6115 -3836.1733 -2870.4449 921491.4634 -3836.1733 -2870.4449 ENERGY: 165 18074.0952 18343.8150 5716.1638 199.2019 -331183.0465 20849.6743 0.0000 0.0000 45425.8564 -222574.2399 165.2468 -268000.0963 -222153.1696 165.2468 -2737.5186 -2867.1446 921491.4634 -2737.5186 -2867.1446 ENERGY: 166 18979.7069 18650.1654 5734.9735 203.3281 -331407.1001 20870.8939 0.0000 0.0000 44483.6890 -222484.3433 161.8194 -266968.0323 -222151.2325 161.8194 -1964.3636 -2870.3839 921491.4634 -1964.3636 -2870.3839 ENERGY: 167 21026.8306 19216.2867 5755.9248 205.8794 -332212.1859 20917.6388 0.0000 0.0000 42775.8063 -222313.8193 155.6066 -265089.6256 -222150.5296 155.6066 -1671.2498 -2889.5868 921491.4634 -1671.2498 -2889.5868 ENERGY: 168 21619.4180 19999.6889 5775.3367 206.4584 -333382.4925 20963.4338 0.0000 0.0000 42492.3351 -222325.8216 154.5754 -264818.1567 -222149.7707 154.5754 -1735.9904 -2933.5976 921491.4634 -1735.9904 -2933.5976 ENERGY: 169 20648.4664 20870.4069 5789.9166 204.9287 -334596.5068 20994.5722 0.0000 0.0000 43600.1909 -222488.0251 158.6055 -266088.2160 -222133.5315 158.6055 -2095.8775 -2988.7947 921491.4634 -2095.8775 -2988.7947 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 20485.0013 21574.3800 5797.0542 201.1981 -335480.2499 21017.8094 0.0000 0.0000 43834.2688 -222570.5381 159.4570 -266404.8069 -222135.2420 159.4570 -2696.1966 -3030.4960 921491.4634 -2696.1966 -3030.4960 ENERGY: 171 22225.3640 21884.1726 5796.1347 195.5169 -335757.0012 21036.7487 0.0000 0.0000 42205.8539 -222413.2104 153.5333 -264619.0643 -222135.5891 153.5333 -3373.1625 -3035.3577 921491.4634 -3373.1625 -3035.3577 ENERGY: 172 23612.5240 21689.2904 5788.4217 188.3823 -335345.7506 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 22089.5491 21081.4670 5776.7002 180.5475 -334414.6776 21003.0505 0.0000 0.0000 41986.3986 -222296.9647 152.7350 -264283.3633 -222121.1461 152.7350 -3608.5986 -2944.3814 921491.4634 -3608.5986 -2944.3814 ENERGY: 174 18699.8473 20250.6916 5763.7521 172.7179 -333314.9341 20954.5022 0.0000 0.0000 44924.4953 -222548.9278 163.4230 -267473.4231 -222120.6679 163.4230 -3086.0087 -2871.4631 921491.4634 -3086.0087 -2871.4631 ENERGY: 175 17219.9376 19455.5735 5752.1494 165.6559 -332464.6996 20928.3117 0.0000 0.0000 46291.0145 -222652.0570 168.3940 -268943.0715 -222120.1886 168.3940 -2676.4055 -2794.4451 921491.4634 -2676.4055 -2794.4451 ENERGY: 176 19195.1038 18891.7629 5743.5896 160.0071 -332124.2127 20943.2095 0.0000 0.0000 44722.5121 -222468.0277 162.6882 -267190.5398 -222127.3369 162.6882 -2658.3221 -2727.5044 921491.4634 -2658.3221 -2727.5044 ENERGY: 177 21863.3194 18664.1736 5738.9484 156.2659 -332371.2411 20981.6518 0.0000 0.0000 42714.2625 -222252.6195 155.3827 -264966.8820 -222125.5136 155.3827 -2870.6846 -2681.8089 921491.4634 -2870.6846 -2681.8089 ENERGY: 178 21917.7899 18733.9560 5737.6245 154.5770 -332975.2974 21015.2132 0.0000 0.0000 43101.1545 -222314.9824 156.7902 -265416.1369 -222126.1321 156.7902 -2936.2256 -2665.7683 921491.4634 -2936.2256 -2665.7683 ENERGY: 179 20058.5719 19018.0840 5738.2698 154.9022 -333648.1817 21038.3003 0.0000 0.0000 45070.9163 -222569.1371 163.9556 -267640.0535 -222127.1793 163.9556 -2805.2707 -2668.3444 921491.4634 -2805.2707 -2668.3444 TIMING: 180 CPU: 85.9918, 0.47002/step Wall: 85.9918, 0.47002/step, 0.0417796 hours remaining, 3220.140625 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 19384.7964 5738.8341 156.9935 -334084.3523 21065.2916 0.0000 0.0000 45324.2213 -222643.9211 164.8771 -267968.1424 -222142.6344 164.8771 -2684.8629 -2671.3561 921491.4634 -2684.8629 -2671.3561 ENERGY: 181 22122.8094 19693.8083 5737.3498 160.4696 -334134.1967 21097.1422 0.0000 0.0000 42906.0429 -222416.5745 156.0804 -265322.6175 -222134.4681 156.0804 -2655.0378 -2656.7563 921491.4634 -2655.0378 -2656.7563 ENERGY: 182 23922.3456 19800.0773 5732.0748 164.8150 -333691.2983 21109.5293 0.0000 0.0000 40770.0180 -222192.4383 148.3101 -262962.4564 -222132.7634 148.3101 -2461.5986 -2635.7203 921491.4634 -2461.5986 -2635.7203 ENERGY: 183 22149.3486 19677.1534 5722.7616 169.5349 -332921.8737 21084.4911 0.0000 0.0000 41834.8235 -222283.7606 152.1836 -264118.5842 -222131.2590 152.1836 -1990.8046 -2626.5158 921491.4634 -1990.8046 -2626.5158 ENERGY: 184 18376.8757 19424.9915 5710.5469 174.1844 -332181.9080 21042.4479 0.0000 0.0000 44880.5528 -222572.3088 163.2631 -267452.8617 -222144.6140 163.2631 -1576.6177 -2645.2274 921491.4634 -1576.6177 -2645.2274 ENERGY: 185 16957.7745 19234.6873 5697.7241 178.4155 -331895.6961 21023.9443 0.0000 0.0000 46149.4989 -222653.6516 167.8792 -268803.1505 -222128.1654 167.8792 -1752.9884 -2679.2077 921491.4634 -1752.9884 -2679.2077 ENERGY: 186 19266.0406 19234.9571 5686.4352 181.9571 -332240.0936 21043.7459 0.0000 0.0000 44391.5889 -222435.3689 161.4844 -266826.9578 -222129.2885 161.4844 -2596.4733 -2731.4263 921491.4634 -2596.4733 -2731.4263 ENERGY: 187 22073.2967 19471.4303 5678.7398 184.6336 -333156.1125 21076.9264 0.0000 0.0000 42449.0057 -222222.0799 154.4178 -264671.0856 -222130.9077 154.4178 -3641.8536 -2802.0867 921491.4634 -3641.8536 -2802.0867 ENERGY: 188 22101.1830 19886.6773 5676.0120 186.3502 -334382.7609 21093.9044 0.0000 0.0000 43113.1616 -222325.4724 156.8338 -265438.6340 -222135.3906 156.8338 -4316.2655 -2887.0591 921491.4634 -4316.2655 -2887.0591 ENERGY: 189 20394.2462 20391.8602 5678.8863 187.1154 -335558.5037 21096.5840 0.0000 0.0000 45245.6388 -222564.1729 164.5912 -267809.8117 -222116.4321 164.5912 -4451.6370 -2950.0786 921491.4634 -4451.6370 -2950.0786 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 20342.0726 20848.4448 5686.3598 187.0164 -336318.7429 21106.5487 0.0000 0.0000 45533.2635 -222615.0372 165.6375 -268148.3007 -222116.1588 165.6375 -4141.9210 -2962.8210 921491.4634 -4141.9210 -2962.8210 ENERGY: 191 22534.8505 21157.2826 5696.5257 186.2614 -336419.5247 21124.8644 0.0000 0.0000 43330.7337 -222389.0065 157.6253 -265719.7402 -222114.1138 157.6253 -3471.5976 -2915.5481 921491.4634 -3471.5976 -2915.5481 ENERGY: 192 23768.4829 21244.3747 5706.8010 185.1520 -335814.4789 21125.1403 0.0000 0.0000 41560.2539 -222224.2740 151.1848 -263784.5279 -222108.6417 151.1848 -2412.4655 -2830.7902 921491.4634 -2412.4655 -2830.7902 ENERGY: 193 21710.8594 21097.1072 5714.9848 184.0569 -334711.3256 21092.9042 0.0000 0.0000 42578.8350 -222332.5782 154.8901 -264911.4131 -222093.8902 154.8901 -1181.4694 -2735.1546 921491.4634 -1181.4694 -2735.1546 ENERGY: 194 18383.3649 20711.5281 5719.3482 183.2863 -333492.4630 21054.1040 0.0000 0.0000 44867.8136 -222573.0179 163.2168 -267440.8315 -222092.1688 163.2168 -314.8316 -2651.4482 921491.4634 -314.8316 -2651.4482 ENERGY: 195 17581.7012 20169.9816 5719.7968 183.0839 -332603.8307 21048.2209 0.0000 0.0000 45307.7485 -222593.2979 164.8171 -267901.0464 -222091.6060 164.8171 -398.0878 -2592.7756 921491.4634 -398.0878 -2592.7756 ENERGY: 196 19755.8662 19594.9321 5717.4229 183.5644 -332319.6949 21082.8579 0.0000 0.0000 43603.6155 -222381.4360 158.6180 -265985.0515 -222096.3126 158.6180 -1480.5940 -2574.8092 921491.4634 -1480.5940 -2574.8092 ENERGY: 197 21700.3669 19122.7581 5714.1451 184.7200 -332668.2729 21129.4587 0.0000 0.0000 42574.3654 -222242.4586 154.8738 -264816.8241 -222086.7179 154.8738 -3040.7437 -2596.5494 921491.4634 -3040.7437 -2596.5494 ENERGY: 198 21224.0060 18800.3006 5711.3574 186.3640 -333385.4996 21161.1533 0.0000 0.0000 43911.2863 -222391.0319 159.7372 -266302.3182 -222090.4391 159.7372 -4381.6808 -2646.7679 921491.4634 -4381.6808 -2646.7679 ENERGY: 199 20113.4048 18634.4040 5710.3429 188.2374 -334151.8585 21182.1776 0.0000 0.0000 45722.9588 -222600.3329 166.3276 -268323.2917 -222093.2750 166.3276 -5152.2285 -2691.5412 921491.4634 -5152.2285 -2691.5412 LDB: ============= START OF LOAD BALANCING ============== 97.9956 LDB: Largest compute 200 load 0.424219 is 1.2% of average load 36.692205 LDB: Average compute 0.051421 is 0.1% of average load 36.692205 LDB: TIME 97.9976 LOAD: AVG 36.6922 MAX 37.637 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.48 MB LDB: TIME 97.9997 LOAD: AVG 36.6922 MAX 37.6328 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.48 MB LDB: ============== END OF LOAD BALANCING =============== 98.0015 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.0046 Info: Initial time: 4 CPUs 0.470642 s/step 5.44725 days/ns 3221.57 MB memory TIMING: 200 CPU: 95.3956, 0.470188/step Wall: 95.3956, 0.470188/step, 0.0391823 hours remaining, 3221.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 21073.6836 18595.6349 5711.8747 190.0258 -334670.2810 21209.9247 0.0000 0.0000 45319.1601 -222569.9771 164.8586 -267889.1372 -222114.5244 164.8586 -5241.8525 -2703.6813 921491.4634 -5241.8525 -2703.6813 ENERGY: 201 23380.1029 18674.3333 5716.2802 191.4189 -334751.7130 21239.1340 0.0000 0.0000 43222.4696 -222327.9742 157.2315 -265550.4438 -222100.1078 157.2315 -4546.2004 -2661.1900 921491.4634 -4546.2004 -2661.1900 ENERGY: 202 23622.8115 18850.8449 5722.5980 192.1474 -334305.3006 21243.2751 0.0000 0.0000 42432.5589 -222241.0647 154.3580 -264673.6236 -222096.8290 154.3580 -3005.0518 -2588.0014 921491.4634 -3005.0518 -2588.0014 ENERGY: 203 20743.8945 19130.0390 5729.2400 192.0764 -333501.9373 21215.8253 0.0000 0.0000 44059.6987 -222431.1634 160.2771 -266490.8621 -222093.6427 160.2771 -1046.8258 -2512.4435 921491.4634 -1046.8258 -2512.4435 ENERGY: 204 17862.6125 19486.9556 5734.1463 191.2124 -332722.2199 21188.8402 0.0000 0.0000 45629.4719 -222628.9809 165.9875 -268258.4528 -222116.7001 165.9875 452.9932 -2462.2929 921491.4634 452.9932 -2462.2929 ENERGY: 205 18189.0791 19868.9414 5735.7153 189.6741 -332398.2550 21197.9185 0.0000 0.0000 44690.7149 -222526.2116 162.5725 -267216.9266 -222099.8060 162.5725 731.8534 -2447.6353 921491.4634 731.8534 -2447.6353 ENERGY: 206 20668.8901 20170.9986 5732.9811 187.6404 -332716.3433 21241.8391 0.0000 0.0000 42439.0585 -222274.9356 154.3816 -264713.9941 -222100.3397 154.3816 -230.6569 -2488.2937 921491.4634 -230.6569 -2488.2937 ENERGY: 207 21693.8031 20338.2891 5726.5434 185.3060 -333603.9790 21289.9001 0.0000 0.0000 42143.6914 -222226.4458 153.3072 -264370.1373 -222103.0931 153.3072 -1896.3478 -2585.9683 921491.4634 -1896.3478 -2585.9683 ENERGY: 208 20293.2703 20371.8903 5718.1572 182.8654 -334789.2376 21322.2410 0.0000 0.0000 44428.6270 -222472.1864 161.6191 -266900.8134 -222122.6313 161.6191 -3669.0642 -2719.7951 921491.4634 -3669.0642 -2719.7951 ENERGY: 209 19428.8171 20325.0058 5710.3389 180.5135 -335910.2412 21349.5044 0.0000 0.0000 46273.6801 -222642.3814 168.3309 -268916.0615 -222106.7900 168.3309 -5197.7273 -2836.6305 921491.4634 -5197.7273 -2836.6305 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 21385.1734 20194.2568 5705.3139 178.4614 -336615.7767 21385.1096 0.0000 0.0000 45251.4335 -222516.0281 164.6123 -267767.4616 -222108.2015 164.6123 -6091.3662 -2896.2627 921491.4634 -6091.3662 -2896.2627 ENERGY: 211 24099.1927 19985.8631 5704.9373 176.9105 -336667.8926 21415.1477 0.0000 0.0000 43031.7287 -222254.1128 156.5376 -265285.8414 -222106.8540 156.5376 -5900.2976 -2885.1010 921491.4634 -5900.2976 -2885.1010 ENERGY: 212 23739.2709 19730.8222 5710.0295 176.0352 -336013.6225 21412.5983 0.0000 0.0000 42995.1640 -222249.7025 156.4046 -265244.8665 -222104.2317 156.4046 -4424.1001 -2820.3210 921491.4634 -4424.1001 -2820.3210 ENERGY: 213 20150.2161 19524.5248 5720.1722 175.9508 -334874.6442 21380.5552 0.0000 0.0000 45418.7806 -222504.4446 165.2210 -267923.2252 -222097.3834 165.2210 -2174.3117 -2725.0841 921491.4634 -2174.3117 -2725.0841 ENERGY: 214 17315.5529 19421.7448 5733.3059 176.6827 -333645.3936 21358.4485 0.0000 0.0000 46958.4702 -222681.1884 170.8220 -269639.6586 -222093.7406 170.8220 -143.6685 -2626.0578 921491.4634 -143.6685 -2626.0578 ENERGY: 215 18210.5055 19441.9744 5746.5772 178.1492 -332787.3322 21379.5596 0.0000 0.0000 45302.6746 -222527.8916 164.7987 -267830.5662 -222091.0446 164.7987 784.0014 -2554.0368 921491.4634 784.0014 -2554.0368 ENERGY: 216 20973.4716 19522.5063 5756.9571 180.1770 -332560.1063 21436.4836 0.0000 0.0000 42442.1788 -222248.3318 154.3930 -264690.5106 -222073.6156 154.3930 420.9901 -2541.5428 921491.4634 420.9901 -2541.5428 ENERGY: 217 21778.3867 19581.4822 5762.2416 182.5517 -333010.6759 21497.2706 0.0000 0.0000 41983.6750 -222225.0683 152.7251 -264208.7433 -222064.4464 152.7251 -882.1699 -2598.7244 921491.4634 -882.1699 -2598.7244 ENERGY: 218 20165.9157 19540.0892 5761.2415 184.9927 -333856.1149 21546.6561 0.0000 0.0000 44178.6836 -222478.5361 160.7099 -266657.2196 -222068.8155 160.7099 -2628.0653 -2703.9747 921491.4634 -2628.0653 -2703.9747 ENERGY: 219 19429.8640 19413.3932 5754.3577 187.2447 -334778.0710 21596.8808 0.0000 0.0000 45751.9298 -222644.4007 166.4329 -268396.3305 -222073.1720 166.4329 -4457.7332 -2810.5237 921491.4634 -4457.7332 -2810.5237 TIMING: 220 CPU: 104.846, 0.472511/step Wall: 104.846, 0.472511/step, 0.0367509 hours remaining, 3221.570312 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 21580.9144 19260.1137 5743.1672 189.1021 -335473.8432 21655.3184 0.0000 0.0000 44539.5741 -222505.6535 162.0227 -267045.2276 -222092.6289 162.0227 -5898.3511 -2876.6577 921491.4634 -5898.3511 -2876.6577 ENERGY: 221 24234.7390 19146.8279 5730.1601 190.4777 -335718.7276 21699.4244 0.0000 0.0000 42467.0192 -222250.0793 154.4833 -264717.0985 -222077.7835 154.4833 -6342.7097 -2884.3552 921491.4634 -6342.7097 -2884.3552 ENERGY: 222 23735.1223 19085.7308 5717.7679 191.2893 -335388.9915 21700.3077 0.0000 0.0000 42702.0392 -222256.7343 155.3383 -264958.7735 -222075.6638 155.3383 -5368.7279 -2838.7017 921491.4634 -5368.7279 -2838.7017 ENERGY: 223 20286.4336 19110.8426 5708.3528 191.5579 -334633.3914 21665.5242 0.0000 0.0000 45168.7534 -222501.9269 164.3115 -267670.6803 -222072.2457 164.3115 -3322.8076 -2753.9475 921491.4634 -3322.8076 -2753.9475 ENERGY: 224 17721.9819 19276.3017 5703.4616 191.3517 -333831.1560 21637.4893 0.0000 0.0000 46650.8782 -222649.6916 169.7031 -269300.5698 -222098.2846 169.7031 -1151.0970 -2650.6854 921491.4634 -1151.0970 -2650.6854 ENERGY: 225 18451.5609 19639.7349 5703.5482 190.8347 -333424.4649 21647.4588 0.0000 0.0000 45301.5807 -222489.7467 164.7947 -267791.3275 -222079.9378 164.7947 226.2572 -2563.9720 921491.4634 226.2572 -2563.9720 ENERGY: 226 20569.7731 20147.6375 5707.2430 190.0457 -333606.5695 21686.9380 0.0000 0.0000 43034.1680 -222270.7642 156.5465 -265304.9322 -222078.6803 156.5465 530.9032 -2526.3323 921491.4634 530.9032 -2526.3323 ENERGY: 227 21011.1676 20670.4533 5712.3895 189.0770 -334317.7221 21728.2283 0.0000 0.0000 42721.7946 -222284.6118 155.4101 -265006.4065 -222080.2096 155.4101 -104.6490 -2553.6074 921491.4634 -104.6490 -2553.6074 ENERGY: 228 19866.2928 21035.8345 5716.6482 188.0081 -335312.4267 21761.2923 0.0000 0.0000 44242.5386 -222501.8122 160.9422 -266744.3509 -222102.7891 160.9422 -1440.0182 -2625.9673 921491.4634 -1440.0182 -2625.9673 ENERGY: 229 19874.0813 21137.5587 5718.5477 187.0043 -336264.4468 21796.8119 0.0000 0.0000 44976.5837 -222573.8590 163.6125 -267550.4427 -222086.0489 163.6125 -3234.4607 -2710.7215 921491.4634 -3234.4607 -2710.7215 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 21999.2455 20926.2538 5717.1889 185.9786 -336838.6565 21834.6450 0.0000 0.0000 43751.0554 -222424.2893 159.1543 -266175.3447 -222088.6908 159.1543 -4902.3779 -2766.0557 921491.4634 -4902.3779 -2766.0557 ENERGY: 231 23806.6617 20470.3273 5713.0793 184.9073 -336794.0752 21849.7233 0.0000 0.0000 42506.4017 -222262.9746 154.6266 -264769.3764 -222089.4821 154.6266 -5730.6841 -2773.7615 921491.4634 -5730.6841 -2773.7615 ENERGY: 232 22812.6531 19886.6601 5707.7133 183.7520 -336072.1015 21820.0135 0.0000 0.0000 43315.5695 -222345.7399 157.5701 -265661.3095 -222098.2752 157.5701 -5301.5936 -2731.4986 921491.4634 -5301.5936 -2731.4986 ENERGY: 233 20035.6404 19318.2043 5703.4910 182.6157 -334889.2830 21760.7376 0.0000 0.0000 45350.0989 -222538.4951 164.9712 -267888.5940 -222089.6820 164.9712 -3899.2116 -2646.7386 921491.4634 -3899.2116 -2646.7386 ENERGY: 234 18553.6066 18856.0076 5702.3325 181.3395 -333642.4871 21712.9298 0.0000 0.0000 46049.0874 -222587.1837 167.5139 -268636.2711 -222086.3328 167.5139 -2187.7192 -2534.9736 921491.4634 -2187.7192 -2534.9736 ENERGY: 235 19419.0964 18603.4162 5705.8180 179.9133 -332789.1748 21702.6095 0.0000 0.0000 44750.4959 -222427.8255 162.7900 -267178.3214 -222083.1201 162.7900 -820.1736 -2429.4348 921491.4634 -820.1736 -2429.4348 ENERGY: 236 20566.0776 18629.1001 5714.2865 178.3391 -332585.8844 21721.5011 0.0000 0.0000 43477.4015 -222299.1784 158.1588 -265776.5799 -222073.0116 158.1588 -108.6482 -2371.7043 921491.4634 -108.6482 -2371.7043 ENERGY: 237 20196.0057 18940.2031 5726.8243 176.7459 -333068.3182 21749.0156 0.0000 0.0000 43898.3781 -222381.1456 159.6902 -266279.5237 -222063.3602 159.6902 -172.1587 -2373.2011 921491.4634 -172.1587 -2373.2011 ENERGY: 238 19419.4413 19404.0884 5740.6977 175.0128 -333964.3148 21778.9043 0.0000 0.0000 44901.2437 -222544.9266 163.3384 -267446.1704 -222065.9774 163.3384 -987.6012 -2425.5309 921491.4634 -987.6012 -2425.5309 ENERGY: 239 20428.8616 19846.5440 5752.8836 173.1946 -334966.8374 21816.7508 0.0000 0.0000 44416.4634 -222532.1394 161.5749 -266948.6028 -222068.9822 161.5749 -2385.1780 -2499.0795 921491.4634 -2385.1780 -2499.0795 TIMING: 240 CPU: 114.288, 0.47211/step Wall: 114.288, 0.47211/step, 0.0340968 hours remaining, 3221.570312 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 22861.0420 20119.9135 5760.6910 171.4213 -335766.3623 21854.4252 0.0000 0.0000 42641.4776 -222357.3918 155.1180 -264998.8694 -222074.0951 155.1180 -3844.9085 -2568.3896 921491.4634 -3844.9085 -2568.3896 ENERGY: 241 23920.0052 20195.4873 5762.7124 169.9828 -336129.3249 21865.1031 0.0000 0.0000 41957.8936 -222258.1406 152.6313 -264216.0341 -222063.9157 152.6313 -4724.4491 -2616.3453 921491.4634 -4724.4491 -2616.3453 ENERGY: 242 22110.7716 20111.8209 5758.5348 169.0441 -335904.8194 21831.0567 0.0000 0.0000 43526.8719 -222396.7194 158.3388 -265923.5913 -222063.5734 158.3388 -4623.1689 -2633.0913 921491.4634 -4623.1689 -2633.0913 ENERGY: 243 19462.3621 19969.6446 5749.3614 168.8705 -335233.7066 21770.4748 0.0000 0.0000 45537.0688 -222575.9244 165.6513 -268112.9932 -222061.6672 165.6513 -3760.4505 -2614.6992 921491.4634 -3760.4505 -2614.6992 ENERGY: 244 18822.2465 19849.3935 5737.4544 169.6534 -334482.6007 21720.5676 0.0000 0.0000 45629.1661 -222554.1192 165.9864 -268183.2853 -222078.7769 165.9864 -2667.7298 -2573.2149 921491.4634 -2667.7298 -2573.2149 ENERGY: 245 20148.2368 19811.7600 5725.7785 171.4559 -334087.5944 21701.2470 0.0000 0.0000 44168.5247 -222360.5915 160.6730 -266529.1162 -222068.6363 160.6730 -1771.6901 -2533.5454 921491.4634 -1771.6901 -2533.5454 ENERGY: 246 20878.5480 19853.7025 5716.8932 174.1558 -334213.1203 21705.0850 0.0000 0.0000 43600.4182 -222284.3176 158.6063 -265884.7358 -222067.4293 158.6063 -1173.7929 -2523.3912 921491.4634 -1173.7929 -2523.3912 ENERGY: 247 19868.5286 19979.6440 5712.7400 177.5412 -334802.1840 21719.8454 0.0000 0.0000 44912.1912 -222431.6935 163.3782 -267343.8847 -222068.1392 163.3782 -983.0000 -2552.5930 921491.4634 -983.0000 -2552.5930 ENERGY: 248 19035.4925 20164.4296 5713.8450 181.3144 -335623.1352 21746.4311 0.0000 0.0000 46185.9362 -222595.6864 168.0117 -268781.6227 -222090.3126 168.0117 -1359.1246 -2608.3066 921491.4634 -1359.1246 -2608.3066 ENERGY: 249 20484.3305 20353.6193 5719.1623 185.0800 -336433.0066 21788.9033 0.0000 0.0000 45370.8153 -222531.0959 165.0466 -267901.9111 -222082.9711 165.0466 -2308.0286 -2671.2386 921491.4634 -2308.0286 -2671.2386 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 23155.2056 20422.5256 5726.1009 188.5682 -336907.4409 21832.9289 0.0000 0.0000 43252.1660 -222329.9457 157.3395 -265582.1117 -222084.2878 157.3395 -3365.2095 -2722.3880 921491.4634 -3365.2095 -2722.3880 ENERGY: 251 24002.1398 20302.5996 5731.6573 191.5295 -336816.8449 21849.8673 0.0000 0.0000 42475.2393 -222263.8121 154.5132 -264739.0514 -222084.8989 154.5132 -3958.0339 -2753.0724 921491.4634 -3958.0339 -2753.0724 ENERGY: 252 21994.9042 20013.1599 5733.2541 193.8023 -336093.2677 21826.9296 0.0000 0.0000 43905.3720 -222425.8455 159.7157 -266331.2176 -222091.3304 159.7157 -3843.4682 -2758.0338 921491.4634 -3843.4682 -2758.0338 ENERGY: 253 19499.8638 19667.1123 5729.5496 195.2411 -334977.1808 21784.0537 0.0000 0.0000 45520.0192 -222581.3411 165.5893 -268101.3603 -222082.7204 165.5893 -3300.1273 -2735.8132 921491.4634 -3300.1273 -2735.8132 ENERGY: 254 19073.0882 19348.2296 5720.5008 195.9622 -333839.8799 21752.6524 0.0000 0.0000 45220.9196 -222528.5271 164.5013 -267749.4466 -222080.4685 164.5013 -2707.1337 -2696.1701 921491.4634 -2707.1337 -2696.1701 ENERGY: 255 20324.2311 19109.4102 5707.6062 196.0620 -333099.9233 21746.1515 0.0000 0.0000 43667.4213 -222349.0410 158.8501 -266016.4623 -222078.3975 158.8501 -2282.5425 -2662.7814 921491.4634 -2282.5425 -2662.7814 ENERGY: 256 20899.4409 18950.9578 5693.4518 195.6570 -332975.5973 21757.6848 0.0000 0.0000 43181.1614 -222297.2437 157.0812 -265478.4051 -222071.2738 157.0812 -2042.2409 -2664.5198 921491.4634 -2042.2409 -2664.5198 ENERGY: 257 20029.5653 18878.1872 5681.1759 194.7976 -333481.0039 21780.2419 0.0000 0.0000 44488.5470 -222428.4890 161.8371 -266917.0360 -222060.1683 161.8371 -2035.5362 -2692.1442 921491.4634 -2035.5362 -2692.1442 ENERGY: 258 19453.5866 18882.0665 5673.2911 193.6684 -334373.1544 21817.5077 0.0000 0.0000 45796.2580 -222556.7761 166.5942 -268353.0341 -222062.0607 166.5942 -2331.2327 -2737.1919 921491.4634 -2331.2327 -2737.1919 ENERGY: 259 20717.7707 18984.1028 5671.3007 192.3773 -335369.5277 21871.0066 0.0000 0.0000 45431.1558 -222501.8138 165.2661 -267932.9695 -222063.7306 165.2661 -2890.3670 -2780.4961 921491.4634 -2890.3670 -2780.4961 TIMING: 260 CPU: 123.721, 0.471663/step Wall: 123.721, 0.471663/step, 0.0314442 hours remaining, 3221.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 22744.9541 19188.2461 5675.1876 191.0393 -336169.7728 21924.7893 0.0000 0.0000 44083.4308 -222362.1255 160.3634 -266445.5564 -222069.6812 160.3634 -3407.4793 -2810.9878 921491.4634 -3407.4793 -2810.9878 ENERGY: 261 23215.5573 19485.4654 5683.6413 189.7700 -336523.9800 21953.3902 0.0000 0.0000 43676.0236 -222320.1322 158.8814 -265996.1558 -222052.8235 158.8814 -3555.3694 -2822.8648 921491.4634 -3555.3694 -2822.8648 ENERGY: 262 21606.2725 19814.6777 5694.0656 188.7122 -336291.7859 21947.6074 0.0000 0.0000 44601.6347 -222438.8159 162.2485 -267040.4506 -222052.4322 162.2485 -3214.7561 -2810.4637 921491.4634 -3214.7561 -2810.4637 ENERGY: 263 19781.1229 20140.5622 5703.8103 187.9445 -335614.9713 21924.4740 0.0000 0.0000 45349.7771 -222527.2803 164.9700 -267877.0574 -222051.1546 164.9700 -2647.8115 -2773.3903 921491.4634 -2647.8115 -2773.3903 ENERGY: 264 19385.2260 20436.4305 5710.6950 187.5052 -334855.9511 21907.7772 0.0000 0.0000 44751.4785 -222476.8387 162.7936 -267228.3172 -222069.1981 162.7936 -2191.1926 -2723.5293 921491.4634 -2191.1926 -2723.5293 ENERGY: 265 19946.8414 20681.9925 5713.6242 187.4392 -334395.6631 21906.0163 0.0000 0.0000 43607.6376 -222352.1119 158.6326 -265959.7494 -222054.3370 158.6326 -2038.0573 -2683.6034 921491.4634 -2038.0573 -2683.6034 ENERGY: 266 20048.7898 20788.8700 5712.1327 187.6137 -334399.4576 21914.4805 0.0000 0.0000 43399.3798 -222348.1910 157.8750 -265747.5708 -222054.3633 157.8750 -2130.7240 -2664.5956 921491.4634 -2130.7240 -2664.5956 ENERGY: 267 19648.0905 20691.2678 5707.0583 187.8501 -334831.4854 21930.8374 0.0000 0.0000 44220.2169 -222446.1644 160.8610 -266666.3813 -222055.6583 160.8610 -2435.4234 -2662.6783 921491.4634 -2435.4234 -2662.6783 ENERGY: 268 19962.9160 20375.7516 5700.1930 187.9286 -335513.7448 21959.1257 0.0000 0.0000 44823.5377 -222504.2922 163.0557 -267327.8299 -222075.9873 163.0557 -2903.2124 -2658.6180 921491.4634 -2903.2124 -2658.6180 ENERGY: 269 21396.7812 19927.1703 5694.0390 187.7639 -336221.0660 21997.2160 0.0000 0.0000 44586.5100 -222431.5856 162.1935 -267018.0956 -222066.1971 162.1935 -3401.4128 -2647.2949 921491.4634 -3401.4128 -2647.2949 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 22620.1932 19450.9168 5690.3173 187.1618 -336650.6774 22028.8070 0.0000 0.0000 44308.0076 -222365.2736 161.1804 -266673.2812 -222067.0432 161.1804 -3583.3633 -2617.7583 921491.4634 -3583.3633 -2617.7583 ENERGY: 271 22345.5823 19078.8066 5690.0209 186.1610 -336571.7891 22035.2501 0.0000 0.0000 44829.4473 -222406.5210 163.0772 -267235.9682 -222066.8384 163.0772 -3261.2174 -2569.2622 921491.4634 -3261.2174 -2569.2622 ENERGY: 272 21021.5585 18896.0662 5692.8269 184.9335 -335921.4611 22015.0580 0.0000 0.0000 45607.7076 -222503.3105 165.9083 -268111.0181 -222081.1567 165.9083 -2551.9683 -2501.8804 921491.4634 -2551.9683 -2501.8804 ENERGY: 273 20123.2137 18932.9081 5697.5118 183.8526 -334925.7009 21985.5296 0.0000 0.0000 45502.7161 -222499.9690 165.5264 -268002.6851 -222069.0453 165.5264 -1837.1975 -2434.6759 921491.4634 -1837.1975 -2434.6759 ENERGY: 274 20074.7416 19121.4862 5701.6806 183.0070 -333931.6253 21965.2976 0.0000 0.0000 44478.5176 -222406.8946 161.8006 -266885.4123 -222066.8023 161.8006 -1366.5213 -2384.6634 921491.4634 -1366.5213 -2384.6634 ENERGY: 275 20005.4316 19374.0680 5703.3425 182.5376 -333318.5598 21960.8299 0.0000 0.0000 43741.9684 -222350.3819 159.1213 -266092.3503 -222065.7687 159.1213 -1269.7931 -2374.8868 921491.4634 -1269.7931 -2374.8868 ENERGY: 276 19401.8501 19594.7507 5701.2547 182.4904 -333292.1279 21971.0409 0.0000 0.0000 44028.5273 -222412.2138 160.1637 -266440.7411 -222072.9393 160.1637 -1580.1300 -2417.6041 921491.4634 -1580.1300 -2417.6041 ENERGY: 277 19149.2972 19724.7159 5695.5210 182.9396 -333864.3451 21997.2386 0.0000 0.0000 44632.8112 -222481.8215 162.3619 -267114.6327 -222061.0986 162.3619 -2311.7545 -2498.0545 921491.4634 -2311.7545 -2498.0545 ENERGY: 278 20199.4576 19713.7759 5686.9122 183.6585 -334821.1000 22041.3358 0.0000 0.0000 44532.2540 -222463.7059 161.9961 -266995.9600 -222063.4129 161.9961 -3254.8157 -2593.7697 921491.4634 -3254.8157 -2593.7697 ENERGY: 279 21984.3648 19593.9431 5677.5176 184.5187 -335888.5798 22096.4198 0.0000 0.0000 43975.0881 -222376.7277 159.9693 -266351.8158 -222065.2021 159.9693 -4044.3213 -2682.8390 921491.4634 -4044.3213 -2682.8390 TIMING: 280 CPU: 133.141, 0.470986/step Wall: 133.141, 0.470986/step, 0.0287825 hours remaining, 3221.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 22859.3229 19458.4366 5670.0026 185.3899 -336752.6629 22145.1353 0.0000 0.0000 44066.7339 -222367.6416 160.3027 -266434.3755 -222073.4244 160.3027 -4286.3893 -2748.0546 921491.4634 -4286.3893 -2748.0546 ENERGY: 281 22172.5959 19445.1183 5667.0588 186.2206 -337154.6800 22172.1191 0.0000 0.0000 45063.2423 -222448.3250 163.9277 -267511.5674 -222064.8516 163.9277 -3881.2950 -2782.5901 921491.4634 -3881.2950 -2782.5901 ENERGY: 282 20943.7899 19615.5379 5669.9796 186.8360 -336942.5032 22176.7654 0.0000 0.0000 45823.3370 -222526.2575 166.6927 -268349.5945 -222063.3313 166.6927 -2992.3271 -2779.3667 921491.4634 -2992.3271 -2779.3667 ENERGY: 283 20432.1061 19966.6615 5678.8137 187.1634 -336251.9199 22171.0648 0.0000 0.0000 45328.8521 -222487.2584 164.8939 -267816.1105 -222060.8457 164.8939 -2008.7736 -2748.2305 921491.4634 -2008.7736 -2748.2305 ENERGY: 284 20506.3998 20401.8822 5692.0830 187.1346 -335412.6299 22166.2909 0.0000 0.0000 44071.4482 -222387.3913 160.3198 -266458.8394 -222061.5538 160.3198 -1267.2791 -2712.3902 921491.4634 -1267.2791 -2712.3902 ENERGY: 285 20203.3287 20789.9629 5707.3565 186.7145 -334827.1965 22167.0165 0.0000 0.0000 43418.2632 -222354.5543 157.9437 -265772.8175 -222053.5965 157.9437 -1010.8438 -2700.0820 921491.4634 -1010.8438 -2700.0820 ENERGY: 286 19396.6309 20966.5623 5721.5031 185.8229 -334658.1148 22176.6862 0.0000 0.0000 43785.6883 -222425.2210 159.2803 -266210.9093 -222054.0580 159.2803 -1306.7502 -2717.2847 921491.4634 -1306.7502 -2717.2847 ENERGY: 287 19176.1190 20856.7824 5731.9346 184.4714 -334918.1479 22200.2909 0.0000 0.0000 44282.9439 -222485.6057 161.0892 -266768.5496 -222055.7251 161.0892 -2148.9613 -2753.3344 921491.4634 -2148.9613 -2753.3344 ENERGY: 288 20263.2087 20475.2852 5736.9557 182.7335 -335468.3146 22237.9036 0.0000 0.0000 44116.9905 -222455.2372 160.4855 -266572.2278 -222066.9050 160.4855 -3310.5878 -2790.1553 921491.4634 -3310.5878 -2790.1553 ENERGY: 289 21886.4833 19928.6980 5736.1905 180.7560 -336126.9120 22279.0689 0.0000 0.0000 43733.4514 -222382.2639 159.0903 -266115.7153 -222062.2721 159.0903 -4368.9813 -2809.8749 921491.4634 -4368.9813 -2809.8749 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 22615.9843 19325.5266 5730.3279 178.6973 -336571.4571 22308.2174 0.0000 0.0000 44027.4236 -222385.2800 160.1597 -266412.7036 -222063.4681 160.1597 -4815.3285 -2796.0389 921491.4634 -4815.3285 -2796.0389 ENERGY: 291 22115.7701 18802.2910 5721.4122 176.7646 -336554.3555 22315.5629 0.0000 0.0000 44963.0867 -222459.4680 163.5634 -267422.5547 -222063.1772 163.5634 -4450.6672 -2738.1108 921491.4634 -4450.6672 -2738.1108 ENERGY: 292 21262.5909 18472.4016 5712.2431 175.1751 -335987.2697 22302.8783 0.0000 0.0000 45560.3455 -222501.6352 165.7360 -268061.9807 -222072.5159 165.7360 -3435.4156 -2639.3512 921491.4634 -3435.4156 -2639.3512 ENERGY: 293 20783.4661 18411.7342 5705.7252 174.1484 -335092.9703 22279.1181 0.0000 0.0000 45283.4161 -222455.3622 164.7286 -267738.7783 -222061.5452 164.7286 -2166.7336 -2517.2544 921491.4634 -2166.7336 -2517.2544 ENERGY: 294 20398.6128 18589.6436 5703.5791 173.8101 -334179.1784 22254.0798 0.0000 0.0000 44662.2338 -222397.2190 162.4689 -267059.4528 -222058.8848 162.4689 -1006.6042 -2405.5593 921491.4634 -1006.6042 -2405.5593 ENERGY: 295 19706.6742 18924.3583 5706.2255 174.2141 -333602.5012 22236.6568 0.0000 0.0000 44449.5913 -222404.7811 161.6954 -266854.3724 -222057.5858 161.6954 -311.5567 -2335.1538 921491.4634 -311.5567 -2335.1538 ENERGY: 296 19122.8991 19301.4533 5712.5929 175.3096 -333576.4723 22236.1188 0.0000 0.0000 44573.6029 -222454.4957 162.1465 -267028.0987 -222067.3936 162.1465 -347.2083 -2322.9739 921491.4634 -347.2083 -2322.9739 ENERGY: 297 19439.7489 19641.8018 5720.7182 176.9777 -334148.9751 22258.2524 0.0000 0.0000 44466.2678 -222445.2084 161.7561 -266911.4762 -222050.8185 161.7561 -1189.5387 -2359.0875 921491.4634 -1189.5387 -2359.0875 ENERGY: 298 20578.5046 19886.6665 5727.8935 178.9488 -335137.5236 22299.1410 0.0000 0.0000 44067.5344 -222398.8349 160.3056 -266466.3692 -222053.6273 160.3056 -2519.0813 -2427.9308 921491.4634 -2519.0813 -2427.9308 ENERGY: 299 21598.9655 20050.9661 5731.9440 180.9390 -336266.8201 22346.0657 0.0000 0.0000 43977.6322 -222380.3076 159.9785 -266357.9398 -222056.3726 159.9785 -3820.1263 -2506.2687 921491.4634 -3820.1263 -2506.2687 LDB: ============= START OF LOAD BALANCING ============== 145.18 LDB: Largest compute 200 load 0.521689 is 1.1% of average load 45.767155 LDB: Average compute 0.064145 is 0.1% of average load 45.767155 LDB: TIME 145.182 LOAD: AVG 45.7672 MAX 47.1757 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.07 MB LDB: TIME 145.183 LOAD: AVG 45.7672 MAX 47.1757 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3222.07 MB LDB: TIME 145.198 LOAD: AVG 45.7672 MAX 46.2777 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.07 MB LDB: ============== END OF LOAD BALANCING =============== 145.199 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 145.201 Info: Initial time: 4 CPUs 0.47143 s/step 5.45637 days/ns 3222.07 MB memory TIMING: 300 CPU: 142.559, 0.470911/step Wall: 142.559, 0.470911/step, 0.0261617 hours remaining, 3222.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 21869.9881 20174.1889 5731.6695 182.6816 -337209.9030 22385.4779 0.0000 0.0000 44423.7998 -222442.0972 161.6016 -266865.8970 -222076.5868 161.6016 -4600.9408 -2563.6018 921491.4634 -4600.9408 -2563.6018 ENERGY: 301 21754.7697 20299.7852 5727.3852 184.0330 -337665.1000 22409.6626 0.0000 0.0000 44817.7468 -222471.7174 163.0346 -267289.4642 -222059.2468 163.0346 -4657.8463 -2584.2293 921491.4634 -4657.8463 -2584.2293 ENERGY: 302 21723.0647 20395.7907 5720.2599 184.8676 -337483.0152 22416.9292 0.0000 0.0000 44599.2672 -222442.8360 162.2399 -267042.1032 -222057.3399 162.2399 -3958.8648 -2554.2736 921491.4634 -3958.8648 -2554.2736 ENERGY: 303 21512.5328 20430.0800 5712.5286 185.2198 -336784.9550 22409.2049 0.0000 0.0000 44154.6911 -222380.6979 160.6226 -266535.3890 -222054.2088 160.6226 -2717.2718 -2487.9821 921491.4634 -2717.2718 -2487.9821 ENERGY: 304 20579.5056 20379.6043 5706.6112 185.2163 -335895.7344 22392.3087 0.0000 0.0000 44259.5533 -222392.9349 161.0041 -266652.4882 -222063.7236 161.0041 -1310.8210 -2411.5371 921491.4634 -1310.8210 -2411.5371 ENERGY: 305 19294.2488 20267.1925 5704.5649 185.0761 -335184.3676 22377.9875 0.0000 0.0000 44903.5552 -222451.7425 163.3468 -267355.2977 -222049.0628 163.3468 -285.4665 -2359.8439 921491.4634 -285.4665 -2359.8439 ENERGY: 306 18813.6233 20091.4461 5706.8792 184.8700 -334861.4713 22380.1170 0.0000 0.0000 45195.6070 -222488.9287 164.4092 -267684.5357 -222048.9452 164.4092 -34.4475 -2342.9900 921491.4634 -34.4475 -2342.9900 ENERGY: 307 19699.8290 19880.2870 5712.8835 184.6555 -334994.2779 22404.6079 0.0000 0.0000 44676.1363 -222435.8787 162.5195 -267112.0150 -222050.4562 162.5195 -686.7125 -2362.0196 921491.4634 -686.7125 -2362.0196 ENERGY: 308 21066.5788 19666.1168 5720.7564 184.4262 -335495.7175 22443.3090 0.0000 0.0000 44039.4394 -222375.0909 160.2034 -266414.5303 -222060.2280 160.2034 -1960.6041 -2406.6006 921491.4634 -1960.6041 -2406.6006 ENERGY: 309 21696.0233 19507.1879 5728.2464 184.2113 -336171.4694 22480.8021 0.0000 0.0000 44190.3408 -222384.6576 160.7523 -266574.9984 -222050.0293 160.7523 -3383.0054 -2467.8898 921491.4634 -3383.0054 -2467.8898 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 21508.7273 19421.0238 5732.7586 183.9063 -336693.8607 22505.8457 0.0000 0.0000 44871.0067 -222470.5922 163.2284 -267341.5989 -222052.4937 163.2284 -4424.6313 -2515.2222 921491.4634 -4424.6313 -2515.2222 ENERGY: 311 21459.6722 19421.2607 5732.5580 183.4896 -336798.7863 22515.0560 0.0000 0.0000 44986.9608 -222499.7891 163.6502 -267486.7499 -222053.3067 163.6502 -4795.7694 -2523.0992 921491.4634 -4795.7694 -2523.0992 ENERGY: 312 21894.2737 19475.0867 5727.0398 182.9545 -336390.8675 22507.7149 0.0000 0.0000 44171.5549 -222432.2430 160.6840 -266603.7979 -222064.5092 160.6840 -4390.5734 -2479.7746 921491.4634 -4390.5734 -2479.7746 ENERGY: 313 21935.6983 19529.7470 5717.1323 182.3602 -335633.4774 22483.0130 0.0000 0.0000 43439.9890 -222345.5376 158.0227 -265785.5266 -222050.9853 158.0227 -3324.4414 -2406.1159 921491.4634 -3324.4414 -2406.1159 ENERGY: 314 20774.0372 19507.1855 5704.6248 181.6523 -334801.1004 22445.5164 0.0000 0.0000 43813.5137 -222374.5704 159.3815 -266188.0841 -222048.2690 159.3815 -1862.2383 -2326.9766 921491.4634 -1862.2383 -2326.9766 ENERGY: 315 19161.1203 19408.2595 5692.2116 180.8666 -334233.4702 22410.8358 0.0000 0.0000 44907.4429 -222472.7334 163.3609 -267380.1763 -222046.1396 163.3609 -549.3942 -2270.2360 921491.4634 -549.3942 -2270.2360 ENERGY: 316 18669.4292 19303.6207 5682.5271 180.0732 -334172.3643 22398.3989 0.0000 0.0000 45428.4348 -222509.8803 165.2562 -267938.3151 -222062.0707 165.2562 64.5861 -2251.8059 921491.4634 64.5861 -2251.8059 ENERGY: 317 19739.5966 19309.4452 5677.5265 179.4130 -334705.9336 22416.0669 0.0000 0.0000 44959.2154 -222424.6699 163.5493 -267383.8853 -222046.6266 163.5493 -296.1489 -2282.4173 921491.4634 -296.1489 -2282.4173 ENERGY: 318 21109.3875 19471.3043 5677.4840 178.9393 -335675.6974 22454.1809 0.0000 0.0000 44425.4199 -222358.9814 161.6075 -266784.4014 -222048.7802 161.6075 -1378.4200 -2356.1401 921491.4634 -1378.4200 -2356.1401 ENERGY: 319 21567.4384 19787.0343 5681.4413 178.7485 -336801.6066 22496.5474 0.0000 0.0000 44691.1808 -222399.2159 162.5742 -267090.3967 -222051.9247 162.5742 -2725.8797 -2457.2025 921491.4634 -2725.8797 -2457.2025 TIMING: 320 CPU: 151.769, 0.460486/step Wall: 151.769, 0.460486/step, 0.0230243 hours remaining, 3222.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 21393.3835 20196.2691 5687.3971 178.9168 -337738.1157 22532.5474 0.0000 0.0000 45250.4877 -222499.1142 164.6088 -267749.6018 -222076.2069 164.6088 -3895.6021 -2553.5001 921491.4634 -3895.6021 -2553.5001 ENERGY: 321 21615.1672 20628.0218 5693.0806 179.5146 -338181.7100 22557.3345 0.0000 0.0000 45018.7806 -222489.8108 163.7660 -267508.5914 -222064.2785 163.7660 -4609.2357 -2621.5362 921491.4634 -4609.2357 -2621.5362 ENERGY: 322 22179.0067 20957.0457 5696.1855 180.4970 -337965.9626 22565.0702 0.0000 0.0000 43989.5240 -222398.6335 160.0218 -266388.1574 -222063.6574 160.0218 -4596.8827 -2640.5012 921491.4634 -4596.8827 -2640.5012 ENERGY: 323 21976.7004 21085.8080 5695.4506 181.8003 -337194.0741 22550.8102 0.0000 0.0000 43361.4903 -222342.0143 157.7372 -265703.5046 -222061.4462 157.7372 -3808.3604 -2616.6943 921491.4634 -3808.3604 -2616.6943 ENERGY: 324 20558.5068 20952.0213 5690.8582 183.3007 -336170.3972 22520.5740 0.0000 0.0000 43857.2500 -222407.8863 159.5406 -266265.1363 -222068.7482 159.5406 -2506.6900 -2573.6931 921491.4634 -2506.6900 -2573.6931 ENERGY: 325 19096.1752 20584.7377 5683.7433 184.8442 -335297.0511 22494.0543 0.0000 0.0000 44763.3954 -222490.1010 162.8369 -267253.4964 -222060.9512 162.8369 -1264.0246 -2529.6546 921491.4634 -1264.0246 -2529.6546 ENERGY: 326 18959.6361 20052.8004 5675.9627 186.2078 -334820.0102 22490.4167 0.0000 0.0000 44971.8223 -222483.1642 163.5951 -267454.9865 -222059.6108 163.5951 -572.2143 -2503.0558 921491.4634 -572.2143 -2503.0558 ENERGY: 327 20020.7821 19506.2794 5669.7116 187.2139 -334851.2528 22513.0144 0.0000 0.0000 44550.7425 -222403.5089 162.0634 -266954.2514 -222059.8760 162.0634 -657.4993 -2506.5014 921491.4634 -657.4993 -2506.5014 ENERGY: 328 20934.1978 19092.0092 5666.7484 187.7399 -335303.4708 22549.7451 0.0000 0.0000 44493.2356 -222379.7948 161.8542 -266873.0303 -222061.7259 161.8542 -1393.2039 -2547.3518 921491.4634 -1393.2039 -2547.3518 ENERGY: 329 21066.6664 18910.0877 5668.0553 187.7546 -335996.4124 22586.9564 0.0000 0.0000 45124.3165 -222452.5755 164.1499 -267576.8920 -222059.3366 164.1499 -2499.2290 -2610.9952 921491.4634 -2499.2290 -2610.9952 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 21142.6833 18933.5042 5673.1988 187.2569 -336566.3114 22617.7578 0.0000 0.0000 45495.0146 -222516.8957 165.4984 -268011.9103 -222062.1150 165.4984 -3602.9589 -2673.3213 921491.4634 -3602.9589 -2673.3213 ENERGY: 331 21864.6854 19091.0591 5680.9136 186.3262 -336735.1747 22637.2713 0.0000 0.0000 44806.2164 -222468.7029 162.9927 -267274.9192 -222063.3972 162.9927 -4373.7647 -2707.8812 921491.4634 -4373.7647 -2707.8812 ENERGY: 332 22513.8605 19292.8540 5689.3391 185.0892 -336383.5017 22636.4042 0.0000 0.0000 43697.6287 -222368.3260 158.9600 -266065.9547 -222061.8460 158.9600 -4514.5070 -2704.7031 921491.4634 -4514.5070 -2704.7031 ENERGY: 333 21854.9974 19482.7896 5696.6505 183.7309 -335681.4579 22608.9728 0.0000 0.0000 43501.2420 -222353.0747 158.2456 -265854.3167 -222052.0751 158.2456 -3943.3087 -2666.2162 921491.4634 -3943.3087 -2666.2162 ENERGY: 334 20023.4849 19603.2613 5701.0454 182.3864 -334880.5298 22564.8640 0.0000 0.0000 44357.3054 -222448.1824 161.3597 -266805.4878 -222049.6959 161.3597 -2855.3039 -2607.1877 921491.4634 -2855.3039 -2607.1877 ENERGY: 335 18726.9583 19647.0447 5701.6423 181.1975 -334325.9453 22528.7343 0.0000 0.0000 45026.6267 -222513.7413 163.7945 -267540.3680 -222047.5431 163.7945 -1753.1271 -2542.6965 921491.4634 -1753.1271 -2542.6965 ENERGY: 336 19127.9134 19639.0994 5698.6022 180.2744 -334271.7853 22519.6995 0.0000 0.0000 44649.6651 -222456.5314 162.4232 -267106.1965 -222055.6199 162.4232 -1093.5007 -2488.8703 921491.4634 -1093.5007 -2488.8703 ENERGY: 337 20420.1634 19649.7062 5693.3319 179.7347 -334824.3557 22536.4220 0.0000 0.0000 43995.6000 -222349.3974 160.0439 -266344.9974 -222040.1023 160.0439 -1064.7185 -2460.5860 921491.4634 -1064.7185 -2460.5860 ENERGY: 338 21007.5746 19722.4643 5687.5590 179.5437 -335808.8619 22564.1942 0.0000 0.0000 44285.9175 -222361.6086 161.1000 -266647.5261 -222041.5956 161.1000 -1500.9500 -2462.8576 921491.4634 -1500.9500 -2462.8576 ENERGY: 339 20742.6010 19892.4866 5683.2969 179.6501 -336924.5159 22593.0215 0.0000 0.0000 45359.3481 -222474.1118 165.0048 -267833.4599 -222043.8628 165.0048 -2199.9376 -2485.1216 921491.4634 -2199.9376 -2485.1216 TIMING: 340 CPU: 160.97, 0.460048/step Wall: 160.97, 0.460048/step, 0.0204466 hours remaining, 3222.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 20898.6067 20139.5374 5681.9995 179.9655 -337821.3680 22621.7133 0.0000 0.0000 45758.5731 -222540.9724 166.4571 -268299.5456 -222070.3952 166.4571 -2966.9709 -2503.9486 921491.4634 -2966.9709 -2503.9486 ENERGY: 341 22051.8626 20407.8964 5684.3134 180.4786 -338209.1664 22646.3196 0.0000 0.0000 44797.5822 -222440.7137 162.9613 -267238.2959 -222054.5347 162.9613 -3585.3813 -2498.5443 921491.4634 -3585.3813 -2498.5443 ENERGY: 342 22895.9213 20582.1013 5689.2419 181.0293 -337942.4472 22653.2568 0.0000 0.0000 43612.4991 -222328.3975 158.6503 -265940.8966 -222054.3602 158.6503 -3711.7546 -2460.9856 921491.4634 -3711.7546 -2460.9856 ENERGY: 343 21993.5595 20596.8907 5695.1198 181.5548 -337132.3416 22633.1270 0.0000 0.0000 43686.5576 -222345.5322 158.9197 -266032.0898 -222053.2448 158.9197 -3217.8263 -2399.3477 921491.4634 -3217.8263 -2399.3477 ENERGY: 344 19898.5079 20447.2068 5699.9573 182.0106 -336095.2673 22596.5925 0.0000 0.0000 44790.9365 -222480.0557 162.9371 -267270.9922 -222071.3576 162.9371 -2338.1160 -2329.7493 921491.4634 -2338.1160 -2329.7493 ENERGY: 345 18694.7358 20199.0882 5702.3270 182.4513 -335224.1271 22568.7533 0.0000 0.0000 45351.4661 -222525.3054 164.9762 -267876.7714 -222058.0553 164.9762 -1576.2391 -2261.7960 921491.4634 -1576.2391 -2261.7960 ENERGY: 346 19350.9889 19892.9543 5701.0894 182.7368 -334783.0717 22565.1333 0.0000 0.0000 44652.5019 -222437.6671 162.4335 -267090.1690 -222056.8254 162.4335 -1239.3023 -2211.7781 921491.4634 -1239.3023 -2211.7781 ENERGY: 347 20669.8295 19583.9410 5696.3949 182.8447 -334881.4380 22581.1978 0.0000 0.0000 43831.1327 -222336.0973 159.4456 -266167.2301 -222056.9472 159.4456 -1358.8147 -2194.9212 921491.4634 -1358.8147 -2194.9212 ENERGY: 348 21062.2471 19315.9903 5689.3479 182.7918 -335425.6664 22604.2197 0.0000 0.0000 44195.9875 -222375.0820 160.7729 -266571.0696 -222064.0948 160.7729 -1766.2768 -2218.9158 921491.4634 -1766.2768 -2218.9158 ENERGY: 349 20718.9515 19143.3230 5681.9007 182.6959 -336197.3777 22630.4371 0.0000 0.0000 45349.6294 -222490.4401 164.9695 -267840.0695 -222056.3110 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 21009.3450 19066.8674 5675.7227 182.5405 -336836.8350 22661.9751 0.0000 0.0000 45710.0736 -222530.3106 166.2807 -268240.3842 -222058.0877 166.2807 -2896.5509 -2326.8868 921491.4634 -2896.5509 -2326.8868 ENERGY: 351 22235.3179 19085.8713 5672.3993 182.3761 -337072.3441 22693.2953 0.0000 0.0000 44770.4136 -222432.6705 162.8625 -267203.0841 -222058.6356 162.8625 -3254.0185 -2369.0508 921491.4634 -3254.0185 -2369.0508 ENERGY: 352 22912.9248 19180.1281 5672.7329 182.2243 -336794.7849 22708.6916 0.0000 0.0000 43795.3993 -222342.6840 159.3156 -266138.0833 -222059.3896 159.3156 -3190.0136 -2394.0290 921491.4634 -3190.0136 -2394.0290 ENERGY: 353 21825.9774 19344.0936 5676.6445 182.1014 -336147.6543 22699.4229 0.0000 0.0000 44043.1857 -222376.2289 160.2170 -266419.4146 -222047.6760 160.2170 -2709.1541 -2407.4664 921491.4634 -2709.1541 -2407.4664 ENERGY: 354 19814.0380 19544.5090 5682.7360 181.9868 -335375.1817 22676.8662 0.0000 0.0000 44983.0759 -222491.9697 163.6361 -267475.0455 -222046.2240 163.6361 -2040.9899 -2415.4742 921491.4634 -2040.9899 -2415.4742 ENERGY: 355 18879.8417 19773.7508 5689.2466 181.9196 -334823.9951 22664.4417 0.0000 0.0000 45120.2680 -222514.5268 164.1351 -267634.7948 -222044.8380 164.1351 -1600.3170 -2424.6827 921491.4634 -1600.3170 -2424.6827 ENERGY: 356 19622.4371 20015.8109 5694.4280 181.9402 -334758.7689 22674.4075 0.0000 0.0000 44153.0887 -222416.6565 160.6168 -266569.7452 -222053.0962 160.6168 -1622.0265 -2446.8266 921491.4634 -1622.0265 -2446.8266 ENERGY: 357 20687.2712 20255.1055 5697.1707 182.0215 -335288.0644 22700.2945 0.0000 0.0000 43438.0179 -222328.1830 158.0156 -265766.2009 -222042.2330 158.0156 -2061.3609 -2486.6663 921491.4634 -2061.3609 -2486.6663 ENERGY: 358 20785.4066 20424.8430 5696.9832 182.1295 -336225.9477 22730.2415 0.0000 0.0000 44019.5823 -222386.7616 160.1311 -266406.3439 -222043.9945 160.1311 -2636.8583 -2541.3593 921491.4634 -2636.8583 -2541.3593 ENERGY: 359 20493.6441 20484.4985 5694.4424 182.1894 -337270.5927 22762.0664 0.0000 0.0000 45152.8979 -222500.8540 164.2538 -267653.7518 -222046.1001 164.2538 -3161.2178 -2593.4282 921491.4634 -3161.2178 -2593.4282 TIMING: 360 CPU: 170.166, 0.459803/step Wall: 170.166, 0.459803/step, 0.0178812 hours remaining, 3222.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 21112.5811 20418.0335 5690.9152 182.1442 -338077.5502 22797.1674 0.0000 0.0000 45362.4569 -222514.2520 165.0162 -267876.7089 -222065.3873 165.0162 -3505.9502 -2622.8571 921491.4634 -3505.9502 -2622.8571 ENERGY: 361 22462.8273 20259.6927 5688.3191 181.9496 -338397.1519 22827.2217 0.0000 0.0000 44580.8522 -222396.2893 162.1729 -266977.1415 -222052.4536 162.1729 -3542.5440 -2618.5018 921491.4634 -3542.5440 -2618.5018 ENERGY: 362 22808.6000 20031.2790 5688.3204 181.6678 -338079.7606 22835.7523 0.0000 0.0000 44200.9553 -222333.1858 160.7909 -266534.1410 -222051.2753 160.7909 -3087.0694 -2583.1905 921491.4634 -3087.0694 -2583.1905 ENERGY: 363 21303.6020 19794.1188 5692.1162 181.3427 -337235.0083 22818.0649 0.0000 0.0000 45033.6627 -222412.1011 163.8201 -267445.7637 -222049.5296 163.8201 -2242.6817 -2529.7064 921491.4634 -2242.6817 -2529.7064 ENERGY: 364 19323.8975 19612.6014 5699.8913 181.0103 -336175.1992 22790.5191 0.0000 0.0000 46034.3489 -222532.9308 167.4603 -268567.2796 -222068.5913 167.4603 -1420.0424 -2476.3756 921491.4634 -1420.0424 -2476.3756 ENERGY: 365 18830.5840 19548.3420 5710.7559 180.6857 -335316.0963 22775.7828 0.0000 0.0000 45760.0888 -222509.8572 166.4626 -268269.9460 -222057.4397 166.4626 -1100.2606 -2433.4822 921491.4634 -1100.2606 -2433.4822 ENERGY: 366 19854.2638 19578.5648 5722.5903 180.3919 -334923.1923 22780.3500 0.0000 0.0000 44422.2471 -222384.7844 161.5959 -266807.0315 -222057.2772 161.5959 -1392.6926 -2417.6862 921491.4634 -1392.6926 -2417.6862 ENERGY: 367 20741.0597 19662.8834 5732.9484 180.1165 -335098.3152 22794.3492 0.0000 0.0000 43662.6184 -222324.3395 158.8326 -265986.9579 -222058.3708 158.8326 -2104.1274 -2437.9267 921491.4634 -2104.1274 -2437.9267 ENERGY: 368 20561.5938 19748.2120 5739.6691 179.8275 -335728.0871 22808.6650 0.0000 0.0000 44272.8406 -222417.2791 161.0524 -266690.1197 -222068.2910 161.0524 -2928.4887 -2487.3070 921491.4634 -2928.4887 -2487.3070 ENERGY: 369 20346.9677 19812.6206 5741.6370 179.5048 -336580.3305 22825.3357 0.0000 0.0000 45155.6308 -222518.6338 164.2638 -267674.2647 -222061.0999 164.2638 -3666.9891 -2542.4574 921491.4634 -3666.9891 -2542.4574 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 21302.3704 19815.7283 5738.6028 179.1429 -337296.0551 22846.3048 0.0000 0.0000 44920.4945 -222493.4114 163.4084 -267413.9059 -222062.2624 163.4084 -4081.4435 -2576.8190 921491.4634 -4081.4435 -2576.8190 ENERGY: 371 22799.2770 19758.4808 5731.5881 178.8004 -337606.4367 22861.3509 0.0000 0.0000 43904.8963 -222372.0432 159.7139 -266276.9395 -222061.9336 159.7139 -3956.1478 -2578.2817 921491.4634 -3956.1478 -2578.2817 ENERGY: 372 22964.3596 19665.2850 5722.4284 178.5955 -337391.7866 22854.0835 0.0000 0.0000 43672.6557 -222334.3789 158.8691 -266007.0346 -222060.3193 158.8691 -3189.3379 -2552.6172 921491.4634 -3189.3379 -2552.6172 ENERGY: 373 21253.1597 19603.3416 5713.4759 178.7080 -336784.3110 22822.4880 0.0000 0.0000 44782.9952 -222430.1426 162.9082 -267213.1378 -222050.3111 162.9082 -2037.0648 -2511.6656 921491.4634 -2037.0648 -2511.6656 ENERGY: 374 19285.9365 19613.0720 5706.5680 179.1985 -336019.1231 22785.5047 0.0000 0.0000 45912.3282 -222536.5153 167.0164 -268448.8434 -222048.2687 167.0164 -983.4305 -2469.0310 921491.4634 -983.4305 -2469.0310 ENERGY: 375 18893.7028 19735.2394 5703.0316 180.0533 -335443.7684 22766.6832 0.0000 0.0000 45660.9723 -222504.0858 166.1021 -268165.0581 -222047.0941 166.1021 -539.4861 -2439.8661 921491.4634 -539.4861 -2439.8661 ENERGY: 376 19884.0273 19962.1764 5703.2011 181.1433 -335321.8629 22772.8699 0.0000 0.0000 44434.3278 -222384.1172 161.6399 -266818.4450 -222050.5526 161.6399 -874.6224 -2439.6903 921491.4634 -874.6224 -2439.6903 ENERGY: 377 20646.4609 20251.1593 5706.5522 182.3248 -335763.5799 22794.3772 0.0000 0.0000 43848.2756 -222334.4299 159.5080 -266182.7055 -222041.4009 159.5080 -1819.5859 -2472.4986 921491.4634 -1819.5859 -2472.4986 ENERGY: 378 20473.8100 20495.6594 5711.4639 183.2952 -336584.2276 22821.5835 0.0000 0.0000 44474.7538 -222423.6617 161.7869 -266898.4156 -222044.3964 161.7869 -2972.9874 -2523.3499 921491.4634 -2972.9874 -2523.3499 ENERGY: 379 20419.4576 20623.8791 5716.2160 183.8420 -337495.6093 22854.5151 0.0000 0.0000 45185.6417 -222512.0579 164.3729 -267697.6996 -222047.0125 164.3729 -3997.4172 -2563.3073 921491.4634 -3997.4172 -2563.3073 TIMING: 380 CPU: 179.355, 0.459457/step Wall: 179.355, 0.459457/step, 0.0153152 hours remaining, 3222.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 21458.1129 20605.4119 5719.3306 183.8284 -338176.3451 22892.6528 0.0000 0.0000 44833.7906 -222483.2179 163.0930 -267317.0085 -222063.6478 163.0930 -4580.2701 -2564.2101 921491.4634 -4580.2701 -2564.2101 ENERGY: 381 22824.3125 20467.0310 5720.1164 183.2929 -338395.2410 22923.6568 0.0000 0.0000 43906.3009 -222370.5306 159.7191 -266276.8315 -222053.0344 159.7191 -4470.7194 -2514.6121 921491.4634 -4470.7194 -2514.6121 ENERGY: 382 22844.1903 20220.4985 5718.3197 182.2157 -338010.6532 22930.5472 0.0000 0.0000 43766.5302 -222348.3517 159.2106 -266114.8819 -222051.0361 159.2106 -3524.7148 -2418.5488 921491.4634 -3524.7148 -2418.5488 ENERGY: 383 21263.6993 19910.9245 5714.6670 180.7420 -337128.0227 22911.2844 0.0000 0.0000 44707.9446 -222438.7609 162.6352 -267146.7055 -222048.1878 162.6352 -2023.0802 -2294.0132 921491.4634 -2023.0802 -2294.0132 ENERGY: 384 19625.4114 19596.0353 5710.5349 179.0647 -336052.0487 22884.2533 0.0000 0.0000 45539.1835 -222517.5656 165.6590 -268056.7491 -222062.0924 165.6590 -569.2380 -2166.9358 921491.4634 -569.2380 -2166.9358 ENERGY: 385 19327.8181 19356.8911 5707.7752 177.4354 -335210.6402 22871.6143 0.0000 0.0000 45299.7174 -222469.3887 164.7879 -267769.1061 -222051.0991 164.7879 215.3513 -2064.3637 921491.4634 215.3513 -2064.3637 ENERGY: 386 19981.2273 19220.9464 5707.6638 175.9384 -334865.1818 22880.7957 0.0000 0.0000 44519.8589 -222378.7514 161.9510 -266898.6102 -222051.0435 161.9510 122.6667 -2011.2429 921491.4634 122.6667 -2011.2429 ENERGY: 387 20367.2861 19202.4844 5710.9354 174.6759 -335109.8726 22905.2743 0.0000 0.0000 44377.1818 -222372.0347 161.4320 -266749.2165 -222053.0048 161.4320 -738.9587 -2019.1689 921491.4634 -738.9587 -2019.1689 ENERGY: 388 20282.3987 19280.0167 5717.2934 173.7038 -335824.1518 22938.2900 0.0000 0.0000 44972.7763 -222459.6729 163.5986 -267432.4492 -222067.4816 163.5986 -2063.8555 -2076.2821 921491.4634 -2063.8555 -2076.2821 ENERGY: 389 20685.9712 19431.2563 5725.6291 173.0778 -336772.2802 22978.5919 0.0000 0.0000 45279.3795 -222498.3744 164.7139 -267777.7539 -222059.2963 164.7139 -3501.7339 -2158.1992 921491.4634 -3501.7339 -2158.1992 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 21929.5049 19598.7447 5733.9032 172.7580 -337596.2511 23021.3362 0.0000 0.0000 44698.9840 -222441.0200 162.6026 -267140.0040 -222061.4793 162.6026 -4540.4922 -2229.7774 921491.4634 -4540.4922 -2229.7774 ENERGY: 391 22937.3141 19764.3494 5740.3107 172.7562 -338017.7275 23051.7300 0.0000 0.0000 43987.0074 -222364.2596 160.0126 -266351.2670 -222061.6919 160.0126 -4746.5205 -2270.9348 921491.4634 -4746.5205 -2270.9348 ENERGY: 392 22488.0357 19924.0527 5743.6080 173.0775 -337898.4684 23055.0073 0.0000 0.0000 44125.3370 -222389.3501 160.5158 -266514.6872 -222067.3165 160.5158 -3965.0285 -2276.9602 921491.4634 -3965.0285 -2276.9602 ENERGY: 393 20924.3595 20087.8866 5743.5041 173.6901 -337346.1126 23032.5727 0.0000 0.0000 44913.3820 -222470.7175 163.3825 -267384.0995 -222058.1706 163.3825 -2525.7426 -2257.0110 921491.4634 -2525.7426 -2257.0110 ENERGY: 394 19713.0845 20210.4902 5740.1181 174.4904 -336587.4366 23002.1144 0.0000 0.0000 45247.1174 -222500.0216 164.5966 -267747.1390 -222054.8625 164.5966 -988.4119 -2227.7233 921491.4634 -988.4119 -2227.7233 ENERGY: 395 19644.4019 20265.5068 5734.3763 175.3161 -335972.1482 22982.1021 0.0000 0.0000 44739.8938 -222430.5512 162.7514 -267170.4450 -222052.2370 162.7514 57.9320 -2215.1747 921491.4634 57.9320 -2215.1747 ENERGY: 396 20000.9211 20248.4507 5727.6303 175.9620 -335765.9668 22978.8839 0.0000 0.0000 44270.3051 -222363.8137 161.0432 -266634.1188 -222050.8944 161.0432 285.8964 -2246.0847 921491.4634 285.8964 -2246.0847 ENERGY: 397 19906.7785 20200.7711 5721.4919 176.2273 -336102.8174 22990.0376 0.0000 0.0000 44712.8674 -222394.6436 162.6531 -267107.5110 -222042.6594 162.6531 -376.0863 -2327.2101 921491.4634 -376.0863 -2327.2101 ENERGY: 398 19692.8116 20133.3593 5716.9814 176.0456 -336812.3377 23014.0586 0.0000 0.0000 45592.7321 -222486.3491 165.8538 -268079.0812 -222045.7217 165.8538 -1710.2236 -2443.6964 921491.4634 -1710.2236 -2443.6964 ENERGY: 399 20395.5107 20061.2892 5714.6367 175.4775 -337634.0282 23050.4588 0.0000 0.0000 45731.2027 -222505.4526 166.3575 -268236.6553 -222049.1598 166.3575 -3349.4390 -2564.3618 921491.4634 -3349.4390 -2564.3618 LDB: ============= START OF LOAD BALANCING ============== 191.191 LDB: Largest compute 230 load 0.526079 is 1.1% of average load 45.749366 LDB: Average compute 0.064102 is 0.1% of average load 45.749366 LDB: TIME 191.193 LOAD: AVG 45.7494 MAX 45.9908 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.07 MB LDB: TIME 191.194 LOAD: AVG 45.7494 MAX 45.9908 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.07 MB LDB: TIME 191.194 LOAD: AVG 45.7494 MAX 45.9908 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.07 MB LDB: ============== END OF LOAD BALANCING =============== 191.194 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 191.195 Info: Benchmark time: 4 CPUs 0.459841 s/step 5.32223 days/ns 3222.07 MB memory TIMING: 400 CPU: 188.547, 0.459615/step Wall: 188.547, 0.459615/step, 0.0127671 hours remaining, 3222.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 21983.9555 19981.4883 5714.2278 174.7230 -338264.6728 23090.3529 0.0000 0.0000 44890.2684 -222429.6570 163.2985 -267319.9253 -222060.6830 163.2985 -4748.6075 -2656.9998 921491.4634 -4748.6075 -2656.9998 ENERGY: 401 23053.7070 19909.1478 5715.0562 174.0724 -338477.1023 23114.9568 0.0000 0.0000 44157.6678 -222352.4942 160.6335 -266510.1621 -222050.1989 160.6335 -5384.8813 -2700.1793 921491.4634 -5384.8813 -2700.1793 ENERGY: 402 22444.0479 19835.9109 5715.8942 173.8391 -338107.6288 23109.6380 0.0000 0.0000 44436.8097 -222391.4889 161.6489 -266828.2986 -222049.2225 161.6489 -4939.3793 -2681.7024 921491.4634 -4939.3793 -2681.7024 ENERGY: 403 20784.9695 19778.4829 5715.7218 174.2695 -337239.9785 23077.8404 0.0000 0.0000 45225.5961 -222483.0983 164.5183 -267708.6944 -222046.6853 164.5183 -3613.5977 -2605.7427 921491.4634 -3613.5977 -2605.7427 ENERGY: 404 19687.5953 19735.4029 5713.8114 175.5084 -336169.1139 23038.2902 0.0000 0.0000 45313.8392 -222504.6665 164.8393 -267818.5057 -222060.2367 164.8393 -1967.0746 -2494.0437 921491.4634 -1967.0746 -2494.0437 ENERGY: 405 19798.8802 19696.7725 5710.0281 177.6162 -335317.9347 23008.3950 0.0000 0.0000 44511.4435 -222414.7993 161.9204 -266926.2428 -222047.5585 161.9204 -627.4749 -2380.7862 921491.4634 -627.4749 -2380.7862 ENERGY: 406 20210.3505 19614.0443 5704.4965 180.4779 -334953.8236 22994.4765 0.0000 0.0000 43902.7663 -222347.2117 159.7062 -266249.9780 -222046.2400 159.7062 66.0352 -2300.4794 921491.4634 66.0352 -2300.4794 ENERGY: 407 20044.4889 19493.9063 5698.1032 183.8794 -335181.5231 22996.8163 0.0000 0.0000 44376.0635 -222388.2655 161.4279 -266764.3290 -222047.0766 161.4279 -41.3219 -2272.9968 921491.4634 -41.3219 -2272.9968 ENERGY: 408 19735.8471 19387.6642 5692.2152 187.5226 -335902.8218 23017.8175 0.0000 0.0000 45394.4122 -222487.3430 165.1324 -267881.7551 -222063.5309 165.1324 -920.8281 -2294.1555 921491.4634 -920.8281 -2294.1555 ENERGY: 409 20350.1187 19376.4605 5688.4775 191.1593 -336896.6845 23057.9924 0.0000 0.0000 45733.6060 -222498.8701 166.3663 -268232.4761 -222051.6702 166.3663 -2367.4918 -2346.9324 921491.4634 -2367.4918 -2346.9324 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 21850.5209 19470.1801 5687.6650 194.4179 -337813.1843 23106.2030 0.0000 0.0000 45077.0717 -222427.1258 163.9780 -267504.1975 -222054.6425 163.9780 -3838.6209 -2402.0239 921491.4634 -3838.6209 -2402.0239 ENERGY: 411 22931.7999 19651.0975 5689.8741 197.0388 -338354.2242 23140.9047 0.0000 0.0000 44380.5349 -222362.9743 161.4442 -266743.5092 -222056.2112 161.4442 -4745.1588 -2436.8800 921491.4634 -4745.1588 -2436.8800 ENERGY: 412 22535.8950 19878.8220 5694.3234 198.8205 -338356.4971 23146.2937 0.0000 0.0000 44499.5085 -222402.8339 161.8770 -266902.3424 -222068.4595 161.8770 -4717.2137 -2436.3027 921491.4634 -4717.2137 -2436.3027 ENERGY: 413 21130.1418 20138.5248 5699.9334 199.7191 -337872.5316 23125.1117 0.0000 0.0000 45113.2143 -222465.8865 164.1095 -267579.1008 -222055.3449 164.1095 -3850.6269 -2398.9548 921491.4634 -3850.6269 -2398.9548 ENERGY: 414 19987.3856 20381.5506 5705.1135 199.5118 -337122.7795 23094.4558 0.0000 0.0000 45271.6528 -222483.1093 164.6858 -267754.7621 -222052.1620 164.6858 -2501.3242 -2333.9463 921491.4634 -2501.3242 -2333.9463 ENERGY: 415 19745.2666 20572.1259 5708.7452 198.1487 -336456.1971 23071.1992 0.0000 0.0000 44733.2275 -222427.4841 162.7272 -267160.7116 -222049.0342 162.7272 -1174.6453 -2266.5615 921491.4634 -1174.6453 -2266.5615 ENERGY: 416 19942.3169 20661.9896 5710.0857 195.6953 -336157.5860 23063.1715 0.0000 0.0000 44200.2852 -222384.0418 160.7885 -266584.3270 -222052.9641 160.7885 -282.7614 -2224.6896 921491.4634 -282.7614 -2224.6896 ENERGY: 417 20031.3750 20631.3209 5709.0494 192.4696 -336373.1074 23072.1098 0.0000 0.0000 44338.4621 -222398.3206 161.2911 -266736.7827 -222044.6990 161.2911 -112.4554 -2227.1699 921491.4634 -112.4554 -2227.1699 ENERGY: 418 20154.6648 20457.0909 5705.5847 188.6536 -336970.7866 23098.6725 0.0000 0.0000 44915.1425 -222450.9775 163.3889 -267366.1199 -222046.7089 163.3889 -671.8546 -2269.9921 921491.4634 -671.8546 -2269.9921 ENERGY: 419 20790.7630 20185.5524 5700.4811 184.6054 -337717.8754 23139.8022 0.0000 0.0000 45250.3103 -222466.3610 164.6082 -267716.6713 -222049.5947 164.6082 -1783.9421 -2336.6464 921491.4634 -1783.9421 -2336.6464 TIMING: 420 CPU: 197.709, 0.458089/step Wall: 197.709, 0.458089/step, 0.0101798 hours remaining, 3222.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 21812.8757 19887.3912 5695.0415 180.6770 -338321.5508 23183.0572 0.0000 0.0000 45121.9780 -222440.5302 164.1414 -267562.5081 -222061.1145 164.1414 -3051.6029 -2402.9274 921491.4634 -3051.6029 -2402.9274 ENERGY: 421 22491.6103 19639.6138 5690.9238 177.2518 -338550.3530 23210.1382 0.0000 0.0000 44931.8963 -222408.9189 163.4499 -267340.8152 -222052.6015 163.4499 -4041.3725 -2452.8637 921491.4634 -4041.3725 -2452.8637 ENERGY: 422 22275.7613 19449.5351 5688.9976 174.4058 -338225.0309 23208.5473 0.0000 0.0000 45004.7084 -222423.0754 163.7148 -267427.7838 -222052.8446 163.7148 -4363.1152 -2465.6374 921491.4634 -4363.1152 -2465.6374 ENERGY: 423 21418.8985 19324.4275 5689.6736 172.2145 -337416.8951 23180.6037 0.0000 0.0000 45183.9713 -222447.1060 164.3669 -267631.0773 -222051.5229 164.3669 -3955.8308 -2434.9307 921491.4634 -3955.8308 -2434.9307 ENERGY: 424 20531.3309 19270.7817 5692.6543 170.6563 -336406.2757 23140.4642 0.0000 0.0000 45151.0458 -222449.3426 164.2471 -267600.3884 -222060.4122 164.2471 -3030.1609 -2370.2033 921491.4634 -3030.1609 -2370.2033 ENERGY: 425 19942.3360 19314.5608 5697.3263 169.6876 -335607.5199 23103.7916 0.0000 0.0000 44956.0483 -222423.7692 163.5377 -267379.8176 -222050.7958 163.5377 -1980.9654 -2297.0090 921491.4634 -1980.9654 -2297.0090 ENERGY: 426 19603.3346 19432.3068 5702.4947 169.0990 -335270.6868 23080.2888 0.0000 0.0000 44862.7388 -222420.4241 163.1983 -267283.1629 -222049.1084 163.1983 -1125.8052 -2237.7215 921491.4634 -1125.8052 -2237.7215 ENERGY: 427 19598.5316 19595.2896 5707.1504 168.7509 -335498.4311 23074.5002 0.0000 0.0000 44915.2778 -222438.9305 163.3894 -267354.2083 -222048.7333 163.3894 -741.9010 -2207.6355 921491.4634 -741.9010 -2207.6355 ENERGY: 428 20140.4228 19760.4168 5710.4628 168.5259 -336199.9843 23087.7672 0.0000 0.0000 44884.2597 -222448.1291 163.2766 -267332.3888 -222058.0544 163.2766 -935.5733 -2206.9585 921491.4634 -935.5733 -2206.9585 ENERGY: 429 21147.3674 19912.0617 5712.1358 168.3557 -337181.5897 23116.4516 0.0000 0.0000 44706.5246 -222418.6929 162.6300 -267125.2175 -222045.4875 162.6300 -1630.8085 -2233.4562 921491.4634 -1630.8085 -2233.4562 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 22013.9870 20024.3737 5712.1700 168.1897 -338096.9194 23149.4488 0.0000 0.0000 44626.3101 -222402.4401 162.3383 -267028.7502 -222047.3909 162.3383 -2472.2457 -2268.0465 921491.4634 -2472.2457 -2268.0465 ENERGY: 431 22204.1019 20111.4153 5711.2600 168.0704 -338644.7634 23172.3799 0.0000 0.0000 44858.4631 -222419.0727 163.1828 -267277.5357 -222048.7164 163.1828 -3116.2805 -2293.5592 921491.4634 -3116.2805 -2293.5592 ENERGY: 432 21768.3703 20188.6725 5710.3547 168.1086 -338651.2094 23176.0840 0.0000 0.0000 45177.9909 -222461.6284 164.3451 -267639.6193 -222065.9057 164.3451 -3350.2743 -2296.1499 921491.4634 -3350.2743 -2296.1499 ENERGY: 433 21200.9071 20275.9665 5710.3763 168.4633 -338164.0631 23162.2905 0.0000 0.0000 45192.9284 -222453.1310 164.3995 -267646.0594 -222052.5981 164.3995 -3187.3734 -2272.1278 921491.4634 -3187.3734 -2272.1278 ENERGY: 434 20730.3411 20338.1501 5711.6061 169.3247 -337394.2699 23140.7730 0.0000 0.0000 44883.0999 -222420.9751 163.2724 -267304.0749 -222051.1461 163.2724 -2694.3109 -2227.7887 921491.4634 -2694.3109 -2227.7887 ENERGY: 435 20235.2200 20362.4016 5714.0003 170.8455 -336680.6551 23123.4092 0.0000 0.0000 44675.9841 -222398.7943 162.5190 -267074.7785 -222049.5888 162.5190 -2061.3584 -2179.8953 921491.4634 -2061.3584 -2179.8953 ENERGY: 436 19670.9243 20349.9983 5717.2345 173.0864 -336303.8811 23119.9073 0.0000 0.0000 44847.0985 -222425.6318 163.1414 -267272.7302 -222059.6960 163.1414 -1520.6602 -2145.1620 921491.4634 -1520.6602 -2145.1620 ENERGY: 437 19434.5517 20329.5094 5720.9894 175.9827 -336411.9785 23136.3864 0.0000 0.0000 45159.2688 -222455.2902 164.2770 -267614.5589 -222050.7504 164.2770 -1319.1172 -2134.4851 921491.4634 -1319.1172 -2134.4851 ENERGY: 438 19935.1533 20278.6097 5724.6884 179.3849 -336899.4577 23173.5516 0.0000 0.0000 45148.1325 -222459.9374 164.2365 -267608.0699 -222051.5669 164.2365 -1493.0944 -2145.0884 921491.4634 -1493.0944 -2145.0884 ENERGY: 439 21052.7406 20184.4298 5727.7929 183.0561 -337561.7719 23224.7479 0.0000 0.0000 44760.8212 -222428.1833 162.8276 -267189.0046 -222052.7966 162.8276 -1936.1991 -2169.8750 921491.4634 -1936.1991 -2169.8750 TIMING: 440 CPU: 206.88, 0.458523/step Wall: 206.88, 0.458523/step, 0.00764204 hours remaining, 3222.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 22071.5683 20036.2374 5729.7527 186.7202 -338123.1802 23276.2483 0.0000 0.0000 44417.5459 -222405.1075 161.5788 -266822.6534 -222059.4769 161.5788 -2408.4611 -2197.9671 921491.4634 -2408.4611 -2197.9671 ENERGY: 441 22355.5486 19860.0411 5730.3488 190.1146 -338361.1711 23313.2042 0.0000 0.0000 44502.6963 -222409.2175 161.8886 -266911.9138 -222050.0856 161.8886 -2716.1027 -2221.5313 921491.4634 -2716.1027 -2221.5313 ENERGY: 442 21853.6118 19664.5351 5729.4854 192.9412 -338090.1528 23327.1566 0.0000 0.0000 44880.6319 -222441.7909 163.2634 -267322.4228 -222049.7751 163.2634 -2710.5575 -2229.0695 921491.4634 -2710.5575 -2229.0695 ENERGY: 443 21064.3315 19487.0723 5727.6164 194.9329 -337369.3145 23320.0156 0.0000 0.0000 45118.1107 -222457.2350 164.1273 -267575.3457 -222048.5992 164.1273 -2448.1648 -2220.3530 921491.4634 -2448.1648 -2220.3530 ENERGY: 444 20449.3362 19357.2689 5725.4095 195.8735 -336464.1920 23301.5274 0.0000 0.0000 44987.7178 -222447.0586 163.6530 -267434.7765 -222057.9796 163.6530 -2090.2101 -2206.4400 921491.4634 -2090.2101 -2206.4400 ENERGY: 445 20125.5607 19307.2516 5723.6513 195.6942 -335759.3911 23283.8137 0.0000 0.0000 44708.7156 -222414.7040 162.6380 -267123.4196 -222046.5427 162.6380 -1846.9627 -2201.6926 921491.4634 -1846.9627 -2201.6926 ENERGY: 446 19947.6805 19324.9004 5722.5430 194.3235 -335494.5706 23276.0449 0.0000 0.0000 44620.2946 -222408.7837 162.3164 -267029.0783 -222046.1619 162.3164 -1800.7519 -2216.7294 921491.4634 -1800.7519 -2216.7294 ENERGY: 447 19914.2849 19416.0208 5722.2107 191.8641 -335769.4398 23282.7456 0.0000 0.0000 44816.5088 -222425.8048 163.0301 -267242.3136 -222046.8341 163.0301 -1993.3114 -2253.0604 921491.4634 -1993.3114 -2253.0604 ENERGY: 448 20187.5921 19583.6799 5722.5764 188.5554 -336503.1797 23303.8902 0.0000 0.0000 45065.6675 -222451.2182 163.9365 -267516.8857 -222059.3477 163.9365 -2372.1878 -2303.7899 921491.4634 -2372.1878 -2303.7899 ENERGY: 449 20877.4059 19832.6986 5723.5712 184.8596 -337500.9068 23334.5920 0.0000 0.0000 45101.1679 -222446.6116 164.0657 -267547.7795 -222047.7096 164.0657 -2827.1081 -2356.1407 921491.4634 -2827.1081 -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 21754.4853 20108.1300 5724.4776 181.0897 -338419.3246 23364.6240 0.0000 0.0000 44854.3097 -222432.2083 163.1677 -267286.5179 -222048.7857 163.1677 -3116.6757 -2394.3897 921491.4634 -3116.6757 -2394.3897 ENERGY: 451 22355.5902 20357.7256 5724.7144 177.6517 -338952.0905 23381.8004 0.0000 0.0000 44542.6986 -222411.9097 162.0341 -266954.6083 -222048.8242 162.0341 -3074.2533 -2405.7798 921491.4634 -3074.2533 -2405.7798 ENERGY: 452 22246.2015 20536.0135 5723.8953 174.8859 -338927.1534 23378.0940 0.0000 0.0000 44452.9197 -222415.1435 161.7075 -266868.0632 -222059.6366 161.7075 -2659.9605 -2384.7568 921491.4634 -2659.9605 -2384.7568 ENERGY: 453 21399.8725 20641.1312 5722.2878 173.1350 -338392.7931 23354.5904 0.0000 0.0000 44683.7035 -222418.0726 162.5470 -267101.7762 -222043.5367 162.5470 -2048.3339 -2342.4668 921491.4634 -2048.3339 -2342.4668 ENERGY: 454 20248.3380 20654.1375 5720.2217 172.3637 -337567.1412 23320.6898 0.0000 0.0000 45008.1468 -222443.2438 163.7273 -267451.3906 -222041.8387 163.7273 -1453.4579 -2293.1450 921491.4634 -1453.4579 -2293.1450 ENERGY: 455 19486.7907 20584.7121 5718.4844 172.5169 -336790.6451 23290.4020 0.0000 0.0000 45086.5790 -222451.1599 164.0126 -267537.7390 -222040.8566 164.0126 -1151.8825 -2255.8572 921491.4634 -1151.8825 -2255.8572 ENERGY: 456 19493.3722 20440.6802 5717.7556 173.4248 -336350.1075 23274.9628 0.0000 0.0000 44811.4727 -222438.4392 163.0118 -267249.9119 -222055.3483 163.0118 -1305.5006 -2245.5825 921491.4634 -1305.5006 -2245.5825 ENERGY: 457 20047.4929 20251.9436 5718.5580 174.9241 -336395.8164 23277.8271 0.0000 0.0000 44521.8706 -222403.1999 161.9583 -266925.0706 -222049.4130 161.9583 -1906.4167 -2263.5015 921491.4634 -1906.4167 -2263.5015 ENERGY: 458 20585.8434 20019.2725 5720.7061 176.6081 -336835.0957 23294.7169 0.0000 0.0000 44632.7891 -222405.1596 162.3618 -267037.9487 -222051.2819 162.3618 -2684.6989 -2301.0429 921491.4634 -2684.6989 -2301.0429 ENERGY: 459 20903.4945 19784.9692 5724.0021 178.1985 -337468.1640 23318.6979 0.0000 0.0000 45113.9369 -222444.8650 164.1121 -267558.8019 -222053.1408 164.1121 -3350.5833 -2341.5798 921491.4634 -3350.5833 -2341.5798 TIMING: 460 CPU: 216.055, 0.458771/step Wall: 216.055, 0.458771/step, 0.00509745 hours remaining, 3222.074219 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 21262.6139 19597.9065 5728.0971 179.4910 -338014.3764 23341.7998 0.0000 0.0000 45423.8567 -222480.6114 165.2395 -267904.4681 -222064.6833 165.2395 -3669.8203 -2365.2414 921491.4634 -3669.8203 -2365.2414 ENERGY: 461 21862.8764 19507.1077 5732.5753 180.4333 -338251.6212 23355.3931 0.0000 0.0000 45154.6139 -222458.6217 164.2601 -267613.2355 -222058.0504 164.2601 -3556.1667 -2361.1801 921491.4634 -3556.1667 -2361.1801 ENERGY: 462 22264.2256 19487.8110 5736.4822 180.9531 -337988.7166 23351.1082 0.0000 0.0000 44559.9292 -222408.2072 162.0968 -266968.1364 -222056.7211 162.0968 -2954.8202 -2323.4252 921491.4634 -2954.8202 -2323.4252 ENERGY: 463 21821.1791 19513.9016 5738.9361 181.1160 -337284.1024 23326.9474 0.0000 0.0000 44313.4572 -222388.5650 161.2002 -266702.0222 -222054.6239 161.2002 -2012.4425 -2264.0779 921491.4634 -2012.4425 -2264.0779 ENERGY: 464 20535.2460 19559.9272 5739.2518 181.0096 -336389.3835 23291.1938 0.0000 0.0000 44654.0268 -222428.7283 162.4391 -267082.7551 -222058.5727 162.4391 -1050.9228 -2205.5270 921491.4634 -1050.9228 -2205.5270 ENERGY: 465 19322.7827 19631.8854 5737.2899 180.7155 -335701.1528 23259.7388 0.0000 0.0000 45094.5688 -222474.1717 164.0416 -267568.7406 -222052.9386 164.0416 -512.3348 -2174.4009 921491.4634 -512.3348 -2174.4009 ENERGY: 466 19088.4511 19708.3581 5733.2107 180.2808 -335443.7719 23245.0600 0.0000 0.0000 45020.7908 -222467.6204 163.7733 -267488.4112 -222052.9783 163.7733 -630.3315 -2182.6711 921491.4634 -630.3315 -2182.6711 ENERGY: 467 19841.8069 19783.1742 5727.6704 179.7757 -335721.0944 23249.4526 0.0000 0.0000 44523.6666 -222415.5480 161.9649 -266939.2146 -222054.3493 161.9649 -1393.6031 -2232.5925 921491.4634 -1393.6031 -2232.5925 ENERGY: 468 20761.8480 19845.4942 5721.5089 179.2779 -336451.5656 23265.8122 0.0000 0.0000 44291.6587 -222385.9658 161.1209 -266677.6244 -222056.3586 161.1209 -2508.6714 -2314.1340 921491.4634 -2508.6714 -2314.1340 ENERGY: 469 21236.3014 19910.2022 5715.6824 178.8504 -337458.3193 23284.3958 0.0000 0.0000 44720.3204 -222412.5667 162.6802 -267132.8871 -222046.0745 162.6802 -3596.7406 -2405.7973 921491.4634 -3596.7406 -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 21411.1731 19972.8934 5710.9491 178.5947 -338383.2501 23297.0669 0.0000 0.0000 45346.4576 -222466.1151 164.9579 -267812.5727 -222047.6083 164.9579 -4259.6996 -2477.6832 921491.4634 -4259.6996 -2477.6832 ENERGY: 471 21732.8679 20054.6835 5707.9626 178.5890 -338913.2447 23297.5082 0.0000 0.0000 45471.3369 -222470.2965 165.4122 -267941.6334 -222047.5354 165.4122 -4290.5684 -2504.3176 921491.4634 -4290.5684 -2504.3176 ENERGY: 472 22081.2362 20161.5551 5707.0091 178.9047 -338870.6766 23279.4489 0.0000 0.0000 45028.5301 -222433.9927 163.8014 -267462.5227 -222059.5055 163.8014 -3659.7362 -2479.9185 921491.4634 -3659.7362 -2479.9185 ENERGY: 473 21866.1362 20289.3425 5707.9843 179.6165 -338307.7192 23240.7361 0.0000 0.0000 44634.5179 -222389.3856 162.3681 -267023.9036 -222043.8537 162.3681 -2556.3618 -2408.1659 921491.4634 -2556.3618 -2408.1659 ENERGY: 474 20842.9703 20372.0985 5710.2160 180.7466 -337438.4554 23189.2347 0.0000 0.0000 44733.2313 -222409.9579 162.7272 -267143.1892 -222041.2617 162.7272 -1295.5526 -2316.2730 921491.4634 -1295.5526 -2316.2730 ENERGY: 475 19674.2080 20371.7674 5712.9876 182.2512 -336604.2315 23142.3816 0.0000 0.0000 45070.2144 -222450.4214 163.9531 -267520.6357 -222039.4527 163.9531 -344.6451 -2232.2127 921491.4634 -344.6451 -2232.2127 ENERGY: 476 19235.7862 20282.0274 5715.7683 184.0125 -336100.0905 23115.8465 0.0000 0.0000 45106.0638 -222460.5858 164.0835 -267566.6495 -222053.6134 164.0835 -92.4050 -2183.0654 921491.4634 -92.4050 -2183.0654 ENERGY: 477 19704.7250 20145.9814 5718.4976 185.9230 -336101.8792 23114.2938 0.0000 0.0000 44812.3213 -222420.1371 163.0149 -267232.4584 -222044.8408 163.0149 -667.4947 -2171.8230 921491.4634 -667.4947 -2171.8230 ENERGY: 478 20493.4776 19974.7639 5721.0254 187.7262 -336537.4039 23131.2459 0.0000 0.0000 44627.0338 -222402.1311 162.3409 -267029.1649 -222047.4103 162.3409 -1807.1605 -2198.7957 921491.4634 -1807.1605 -2198.7957 ENERGY: 479 21125.3058 19793.3957 5723.3295 189.2099 -337215.5841 23156.6770 0.0000 0.0000 44802.1583 -222425.5079 162.9779 -267227.6662 -222050.5456 162.9779 -3089.8517 -2246.7919 921491.4634 -3089.8517 -2246.7919 TIMING: 480 CPU: 225.227, 0.458617/step Wall: 225.227, 0.458617/step, 0.00254787 hours remaining, 3222.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 21624.0328 19623.1965 5725.3111 190.1900 -337854.6789 23181.5117 0.0000 0.0000 45051.6819 -222458.7549 163.8856 -267510.4368 -222064.6208 163.8856 -4077.7328 -2291.4893 921491.4634 -4077.7328 -2291.4893 ENERGY: 481 22092.4855 19510.0434 5727.0952 190.6351 -338199.2484 23196.7958 0.0000 0.0000 45041.3373 -222440.8562 163.8480 -267482.1934 -222052.5264 163.8480 -4466.2395 -2305.6734 921491.4634 -4466.2395 -2305.6734 ENERGY: 482 22186.3467 19466.6794 5728.4964 190.3598 -338044.5421 23192.7473 0.0000 0.0000 44865.8526 -222414.0599 163.2096 -267279.9125 -222051.4111 163.2096 -4059.3099 -2278.0616 921491.4634 -4059.3099 -2278.0616 ENERGY: 483 21553.1412 19511.5745 5729.5660 189.3227 -337426.2187 23165.8739 0.0000 0.0000 44861.8976 -222414.8429 163.1953 -267276.7405 -222048.7671 163.1953 -2964.1723 -2216.4117 921491.4634 -2964.1723 -2216.4117 ENERGY: 484 20460.8924 19631.1939 5730.2465 187.5455 -336590.8880 23126.1350 0.0000 0.0000 45003.6038 -222451.2709 163.7107 -267454.8747 -222059.8734 163.7107 -1565.2423 -2143.1848 921491.4634 -1565.2423 -2143.1848 ENERGY: 485 19688.7720 19800.2991 5730.5256 185.2458 -335902.5861 23092.8469 0.0000 0.0000 44955.5730 -222449.3238 163.5360 -267404.8968 -222045.9598 163.5360 -422.1568 -2086.8734 921491.4634 -422.1568 -2086.8734 ENERGY: 486 19602.5426 19954.8176 5729.7198 182.4662 -335612.3563 23080.3806 0.0000 0.0000 44645.9121 -222416.5174 162.4096 -267062.4295 -222044.6753 162.4096 87.3182 -2070.0981 921491.4634 87.3182 -2070.0981 ENERGY: 487 19881.0925 20072.0212 5727.4348 179.4360 -335846.4477 23091.0542 0.0000 0.0000 44503.3498 -222392.0592 161.8910 -266895.4090 -222045.2399 161.8910 -192.2346 -2106.8839 921491.4634 -192.2346 -2106.8839 ENERGY: 488 20125.2098 20156.1361 5723.5441 176.4338 -336552.5452 23118.8615 0.0000 0.0000 44827.0562 -222425.3037 163.0685 -267252.3599 -222057.1935 163.0685 -1145.7534 -2194.6680 921491.4634 -1145.7534 -2194.6680 ENERGY: 489 20526.8872 20236.4609 5718.5749 173.8639 -337540.4656 23156.7308 0.0000 0.0000 45266.1009 -222461.8469 164.6656 -267727.9479 -222045.6082 164.6656 -2511.2405 -2316.7067 921491.4634 -2511.2405 -2316.7067 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 21410.7492 20292.9022 5712.8912 171.8438 -338458.1363 23196.4875 0.0000 0.0000 45213.5634 -222459.6990 164.4745 -267673.2623 -222048.2204 164.4745 -3823.4039 -2437.4155 921491.4634 -3823.4039 -2437.4155 ENERGY: 491 22430.4642 20312.1361 5707.3795 170.5404 -338984.5795 23226.0935 0.0000 0.0000 44733.0094 -222404.9565 162.7264 -267137.9658 -222049.4634 162.7264 -4629.6935 -2524.6215 921491.4634 -4629.6935 -2524.6215 ENERGY: 492 22612.9548 20289.6812 5702.9945 170.0208 -338937.5817 23232.7203 0.0000 0.0000 44542.1955 -222387.0148 162.0323 -266929.2102 -222060.3857 162.0323 -4606.8525 -2557.4730 921491.4634 -4606.8525 -2557.4730 ENERGY: 493 21558.2188 20260.7376 5700.7779 170.3200 -338358.0633 23214.0534 0.0000 0.0000 45033.8233 -222420.1323 163.8207 -267453.9556 -222046.5897 163.8207 -3796.3820 -2540.0997 921491.4634 -3796.3820 -2540.0997 ENERGY: 494 20068.3366 20225.0264 5700.9806 171.2193 -337454.3833 23183.0792 0.0000 0.0000 45622.2477 -222483.4936 165.9612 -268105.7413 -222044.0864 165.9612 -2500.8993 -2482.1069 921491.4634 -2500.8993 -2482.1069 ENERGY: 495 19383.2463 20186.8304 5703.5926 172.5416 -336566.9882 23159.4621 0.0000 0.0000 45484.1230 -222477.1922 165.4587 -267961.3152 -222041.5560 165.4587 -1249.6837 -2407.3056 921491.4634 -1249.6837 -2407.3056 ENERGY: 496 19722.4833 20130.6475 5708.0350 174.0933 -335998.7151 23154.2632 0.0000 0.0000 44699.5269 -222409.6659 162.6046 -267109.1928 -222049.0669 162.6046 -478.8999 -2343.4752 921491.4634 -478.8999 -2343.4752 ENERGY: 497 20212.6665 20059.9178 5713.4613 175.7242 -335952.5037 23166.3541 0.0000 0.0000 44261.0287 -222363.3510 161.0095 -266624.3797 -222042.7500 161.0095 -421.0234 -2316.7930 921491.4634 -421.0234 -2316.7930 ENERGY: 498 20182.0162 19957.1217 5718.5597 177.2604 -336366.4927 23189.3581 0.0000 0.0000 44728.2533 -222413.9233 162.7091 -267142.1766 -222044.5219 162.7091 -993.4681 -2331.6474 921491.4634 -993.4681 -2331.6474 ENERGY: 499 20158.0677 19847.7309 5722.4090 178.6361 -337058.4817 23219.2400 0.0000 0.0000 45439.2641 -222493.1339 165.2956 -267932.3980 -222047.2062 165.2956 -2020.8689 -2376.3392 921491.4634 -2020.8689 -2376.3392 Info: Benchmark time: 4 CPUs 0.457776 s/step 5.29833 days/ns 3222.07 MB memory TIMING: 500 CPU: 234.325, 0.454888/step Wall: 234.325, 0.454888/step, 0 hours remaining, 3222.074219 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 20974.8937 19756.6584 5724.4523 179.8271 -337741.4185 23251.1005 0.0000 0.0000 45359.0774 -222495.4090 165.0039 -267854.4864 -222061.0909 165.0039 -3197.5168 -2425.4142 921491.4634 -3197.5168 -2425.4142 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500 WRITING COORDINATES TO OUTPUT FILE AT STEP 500 The last position output (seq=-2) takes 0.002 seconds, 3227.168 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 The last velocity output (seq=-2) takes 0.002 seconds, 3227.168 MB of memory in use ==================================================== WallClock: 237.852966 CPUTime: 237.852966 Memory: 3227.167969 MB [Partition 0][Node 0] End of program Application 287075 resources: utime ~940s, stime ~13s, Rss ~126424, inblocks ~66494, outblocks ~71264 [SSH] exit-status: 0 [NAMD-Run] $ /bin/sh -xe /tmp/hudson8449442687138538123.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