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 158102.jyc ['/scratch/jenkins/applications/namd/2.10'] /scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/retest : batch submitted (2) Charm++> Running on Gemini (GNI) with 4 processes Charm++> static SMSG Charm++> SMSG memory: 19.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> Cray TLB page size: 2048K Charm++> Running in non-SMP mode: numPes 4 Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.6.1-rc1-1-gba7c3c3-namd-charm-6.6.1-build-2014-Dec-08-28969 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (32-way SMP). Info: NAMD 2.10 for CRAY-XT-ugni Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60601 for gni-crayxc Info: Built Mon Apr 4 02:39:38 CDT 2016 by inca on jyc1 Info: Running on 4 processors, 4 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00662407 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/2016-04-04T05:57:02.041005/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: 1.54084 Info: TIME FOR READING PDB FILE: 0.384812 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 92224 ATOMS Info: 70660 BONDS Info: 74136 ANGLES Info: 74130 DIHEDRALS Info: 1402 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 1568 DIHEDRALS WITH MULTIPLE PERIODICITY (BASED ON PSF FILE) Info: 276669 DEGREES OF FREEDOM Info: 32992 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 32992 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 553785 amu Info: TOTAL CHARGE = -14 e Info: MASS DENSITY = 0.997951 g/cm^3 Info: ATOM DENSITY = 0.100081 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 3.00802 s, 3127.38 MB of memory in use Info: Startup phase 0 took 0.000198229 s, 3127.38 MB of memory in use Info: ADDED 218698 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.19687 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 0.000981102 s, 3149.39 MB of memory in use Info: Startup phase 3 took 0.000125787 s, 3149.39 MB of memory in use Info: Startup phase 4 took 0.000379106 s, 3149.39 MB of memory in use Info: Startup phase 5 took 0.00010623 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 0.0447126 s, 3167.95 MB of memory in use Info: PME using 4 and 4 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 2 3 Info: PME TRANS LOCATIONS: 0 1 2 3 Info: PME USING 4 GRID NODES AND 4 TRANS NODES Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 7 took 0.42295 s, 3167.95 MB of memory in use Info: Startup phase 8 took 0.00745577 s, 3175.95 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.000503803 s, 3175.95 MB of memory in use Info: CREATING 2900 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: Startup phase 10 took 0.0056103 s, 3175.95 MB of memory in use Info: Startup phase 11 took 0.000191691 s, 3175.95 MB of memory in use Info: Startup phase 12 took 0.000215937 s, 3175.95 MB of memory in use Info: Finished startup at 3.68832 s, 3175.95 MB of memory in use ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 12352.4560 14603.1480 4549.0710 48.1064 -362073.7644 24229.5343 0.0000 0.0000 82752.2738 -223539.1750 301.0300 -306291.4487 -223524.8476 301.0300 -2568.6725 -3582.2555 921491.4634 -2568.6725 -3582.2555 ENERGY: 1 18844.4109 15785.9133 4571.2456 53.5350 -361670.8137 24319.4022 0.0000 0.0000 75223.8495 -222872.4573 273.6437 -298096.3067 -223478.1937 273.6437 -3192.4049 -3497.3102 921491.4634 -3192.4049 -3497.3102 ENERGY: 2 29488.6214 18758.6024 4637.0922 69.5538 -360338.7682 24512.0178 0.0000 0.0000 61082.0538 -221790.8268 222.1997 -282872.8806 -223476.2576 222.1997 -4269.6708 -3354.1998 921491.4634 -4269.6708 -3354.1998 ENERGY: 3 29918.6891 22271.8870 4734.9573 94.3383 -358090.2897 24689.8970 0.0000 0.0000 54714.9832 -221665.5378 199.0381 -276380.5211 -223477.2859 199.0381 -4381.8243 -3200.6937 921491.4634 -4381.8243 -3200.6937 ENERGY: 4 19827.4664 25006.8856 4848.8883 125.1325 -355303.8940 24849.5776 0.0000 0.0000 58070.8721 -222575.0715 211.2459 -280645.9435 -223447.0521 211.2459 -3364.1640 -3048.1295 921491.4634 -3364.1640 -3048.1295 ENERGY: 5 13036.3493 26178.7950 4962.9626 158.6498 -352372.2977 25088.6262 0.0000 0.0000 59867.7844 -223079.1305 217.7825 -282946.9149 -223360.7367 217.7825 -2383.2338 -2851.6449 921491.4634 -2383.2338 -2851.6449 ENERGY: 6 18385.4957 25630.3462 5063.5878 191.5051 -349783.2220 25459.6294 0.0000 0.0000 52507.9934 -222544.6645 191.0096 -275052.6578 -223356.7149 191.0096 -2314.8218 -2605.9946 921491.4634 -2314.8218 -2605.9946 ENERGY: 7 27980.6008 23734.7915 5141.9525 220.6179 -347598.0127 25887.6534 0.0000 0.0000 42953.1287 -221679.2679 156.2517 -264632.3966 -223352.8551 156.2517 -2593.7691 -2341.6010 921491.4634 -2593.7691 -2341.6010 ENERGY: 8 28660.4004 21173.3706 5194.4399 243.5492 -345793.3010 26266.0174 0.0000 0.0000 42465.0707 -221790.4528 154.4763 -264255.5236 -223296.4330 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011 ENERGY: 9 20060.8537 18806.4012 5223.1938 258.7496 -344109.9402 26591.7245 0.0000 0.0000 50541.8171 -222627.2004 183.8572 -273169.0175 -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 -342745.2671 26963.6414 0.0000 0.0000 55373.6415 -223162.5380 201.4341 -278536.1795 -223232.0103 201.4341 -586.8334 -1656.6309 921491.4634 -586.8334 -1656.6309 ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0265 27435.0793 0.0000 0.0000 49899.6949 -222651.4169 181.5214 -272551.1118 -223231.3828 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296 ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2134 27945.8074 0.0000 0.0000 40727.6954 -221906.7862 148.1562 -262634.4816 -223172.5614 148.1562 -1887.2027 -1155.3187 921491.4634 -1887.2027 -1155.3187 ENERGY: 13 25810.1550 20340.2227 5243.3633 239.3557 -340247.5483 28408.4744 0.0000 0.0000 38364.5171 -221841.4602 139.5596 -260205.9773 -223110.9489 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511 ENERGY: 14 18229.5293 21618.1812 5255.0116 219.9345 -339811.4723 28840.3575 0.0000 0.0000 43120.5707 -222527.8874 156.8608 -265648.4581 -223112.7586 156.8608 -1024.8387 -790.0064 921491.4634 -1024.8387 -790.0064 ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9012 29330.1986 0.0000 0.0000 46274.3874 -222871.0551 168.3335 -269145.4426 -223114.1849 168.3335 -276.1130 -654.0185 921491.4634 -276.1130 -654.0185 ENERGY: 16 18533.5985 21379.4766 5286.3853 177.1317 -341073.7438 29909.1296 0.0000 0.0000 43310.7888 -222477.2333 157.5527 -265788.0221 -223107.6653 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016 ENERGY: 17 24285.5817 20685.3759 5300.2791 158.0483 -342718.3075 30497.9364 0.0000 0.0000 39857.6662 -221933.4200 144.9912 -261791.0862 -223067.7882 144.9912 -418.5180 -445.9262 921491.4634 -418.5180 -445.9262 ENERGY: 18 23242.4117 20468.5288 5310.2672 142.6286 -344641.7090 31004.0211 0.0000 0.0000 42309.0086 -222164.8430 153.9085 -264473.8516 -223068.8515 153.9085 -264.8020 -408.6302 921491.4634 -264.8020 -408.6302 ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5495 31434.4322 0.0000 0.0000 47714.3022 -222798.8270 173.5715 -270513.1292 -223071.3656 173.5715 41.9015 -392.2664 921491.4634 41.9015 -392.2664 LDB: ============= START OF LOAD BALANCING ============== 13.2291 LDB: ============== END OF LOAD BALANCING =============== 13.2292 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13.2296 TIMING: 20 CPU: 10.4722, 0.475186/step Wall: 10.4722, 0.475186/step, 0.0633582 hours remaining, 3217.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 17965.5059 22054.9968 5321.8173 125.9640 -348206.1515 31862.6111 0.0000 0.0000 47960.4282 -222914.8281 174.4669 -270875.2563 -223082.7606 174.4669 -133.8115 -346.5459 921491.4634 -133.8115 -346.5459 ENERGY: 21 24039.1423 23261.1505 5329.8150 124.9653 -349366.5696 32291.6370 0.0000 0.0000 42039.3837 -222280.4758 152.9277 -264319.8595 -223063.1336 152.9277 -740.3954 -247.6204 921491.4634 -740.3954 -247.6204 ENERGY: 22 27739.0451 24128.7772 5344.8281 128.0343 -349763.5535 32625.8383 0.0000 0.0000 37948.0934 -221848.9371 138.0447 -259797.0306 -223062.3007 138.0447 -901.2300 -130.9897 921491.4634 -901.2300 -130.9897 ENERGY: 23 23247.6166 24272.4991 5370.4269 134.1642 -349332.6446 32798.0362 0.0000 0.0000 41280.9383 -222228.9632 150.1687 -263509.9015 -223063.4052 150.1687 -121.6534 -27.8474 921491.4634 -121.6534 -27.8474 ENERGY: 24 16511.8017 23459.5972 5407.7262 142.1780 -348420.3088 32880.6042 0.0000 0.0000 47144.4571 -222873.9443 171.4986 -270018.4014 -223056.8662 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533 ENERGY: 25 16917.9802 21778.2434 5454.8988 151.0023 -347594.2603 32989.6205 0.0000 0.0000 47486.3029 -222816.2123 172.7421 -270302.5151 -223053.2179 172.7421 1272.0519 195.5279 921491.4634 1272.0519 195.5279 ENERGY: 26 23581.2555 19675.3687 5506.8492 159.5877 -347249.8436 33136.3761 0.0000 0.0000 43029.5317 -222160.8746 156.5296 -265190.4063 -223051.5348 156.5296 769.4263 319.1966 921491.4634 769.4263 319.1966 ENERGY: 27 26456.6584 17946.7066 5557.4986 167.2901 -347403.8184 33225.3823 0.0000 0.0000 42147.2259 -221903.0567 153.3200 -264050.2826 -223051.1656 153.3200 220.6605 393.1595 921491.4634 220.6605 393.1595 ENERGY: 28 21041.4522 17329.1339 5601.2360 173.7564 -347813.2806 33197.2135 0.0000 0.0000 47975.5933 -222494.8954 174.5220 -270470.4887 -223001.5673 174.5220 79.1066 399.7476 921491.4634 79.1066 399.7476 ENERGY: 29 15396.3270 18061.9472 5634.3634 178.8635 -348340.9353 33114.0513 0.0000 0.0000 52817.3032 -223138.0798 192.1348 -275955.3830 -223013.8479 192.1348 -116.7881 392.2540 921491.4634 -116.7881 392.2540 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 18751.3177 19659.9906 5655.0732 182.5488 -348790.2988 33060.9284 0.0000 0.0000 48617.0318 -222863.4083 176.8554 -271480.4401 -223014.4702 176.8554 -820.6934 415.3193 921491.4634 -820.6934 415.3193 ENERGY: 31 27694.5952 21259.1819 5664.2790 184.9293 -348929.5885 33008.3021 0.0000 0.0000 39136.7132 -221981.5878 142.3686 -261118.3010 -223012.7195 142.3686 -1451.9808 460.8912 921491.4634 -1451.9808 460.8912 ENERGY: 32 30068.2853 22087.7452 5665.1959 186.2529 -348469.1900 32843.5147 0.0000 0.0000 35956.7802 -221661.4158 130.8009 -257618.1960 -222879.6159 130.8009 -898.8256 477.0667 921491.4634 -898.8256 477.0667 ENERGY: 33 21814.4413 21866.1207 5662.7076 186.8472 -347503.8046 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 -274385.4542 -222873.5745 186.4753 2726.2718 368.4769 921491.4634 2726.2718 368.4769 ENERGY: 35 14939.6596 19533.2380 5664.6046 187.4826 -345707.8424 31926.7433 0.0000 0.0000 50536.7216 -222919.3928 183.8387 -273456.1144 -222870.5853 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950 ENERGY: 36 23992.4071 18619.4977 5673.2513 188.1412 -345737.5535 31727.7259 0.0000 0.0000 43465.0627 -222071.4676 158.1140 -265536.5303 -222792.6596 158.1140 1784.3269 140.1452 921491.4634 1784.3269 140.1452 ENERGY: 37 27662.2271 18555.9996 5686.0165 189.1736 -346400.2315 31489.4429 0.0000 0.0000 41035.8278 -221781.5440 149.2771 -262817.3717 -222776.0505 149.2771 189.9687 -80.8844 921491.4634 189.9687 -80.8844 ENERGY: 38 21417.9357 19485.8051 5699.4394 190.5896 -347297.8748 31169.4569 0.0000 0.0000 46867.8923 -222466.7558 170.4925 -269334.6481 -222782.6197 170.4925 -1003.8462 -364.7807 921491.4634 -1003.8462 -364.7807 ENERGY: 39 14905.2239 21194.3324 5709.6116 192.2159 -348062.9361 30838.9348 0.0000 0.0000 52072.4157 -223150.2019 189.4251 -275222.6176 -222787.6441 189.4251 -2066.3975 -633.0732 921491.4634 -2066.3975 -633.0732 TIMING: 40 CPU: 19.9731, 0.475044/step Wall: 19.9731, 0.475044/step, 0.0607001 hours remaining, 3218.519531 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 -348398.4386 30569.2891 0.0000 0.0000 47793.1195 -222862.0503 173.8582 -270655.1698 -222794.4439 173.8582 -3285.9429 -815.4643 921491.4634 -3285.9429 -815.4643 ENERGY: 41 27454.8770 24388.3754 5707.1933 194.7033 -347996.2244 30319.6952 0.0000 0.0000 37998.4751 -221932.9050 138.2280 -259931.3802 -222755.1650 138.2280 -3958.3724 -910.5637 921491.4634 -3958.3724 -910.5637 ENERGY: 42 30245.9366 24360.9625 5691.6440 194.6822 -346664.6376 29990.2515 0.0000 0.0000 34554.7185 -221626.4422 125.7006 -256181.1608 -222751.8058 125.7006 -2976.0494 -957.7117 921491.4634 -2976.0494 -957.7117 ENERGY: 43 22419.9626 22840.1581 5668.3987 193.3183 -344561.3430 29565.6876 0.0000 0.0000 41572.6525 -222301.1653 151.2299 -263873.8178 -222749.5272 151.2299 -409.4030 -982.8641 921491.4634 -409.4030 -982.8641 ENERGY: 44 13688.4096 20366.1989 5642.0670 190.5057 -342301.7068 29147.7410 0.0000 0.0000 50206.1687 -223060.6159 182.6362 -273266.7846 -222789.1128 182.6362 2147.6094 -988.8248 921491.4634 2147.6094 -988.8248 ENERGY: 45 14321.4099 17966.5587 5618.8540 186.4749 -340529.7788 28826.5124 0.0000 0.0000 50723.4105 -222886.5583 184.5178 -273609.9688 -222752.6209 184.5178 3021.8265 -984.7720 921491.4634 3021.8265 -984.7720 ENERGY: 46 21810.6588 16543.1497 5604.0209 181.6747 -339671.2259 28584.9901 0.0000 0.0000 44777.2512 -222169.4806 162.8873 -266946.7317 -222751.4825 162.8873 1989.9578 -1018.5225 921491.4634 1989.9578 -1018.5225 ENERGY: 47 25437.8369 16504.7275 5601.0153 176.7222 -339657.9451 28339.0468 0.0000 0.0000 41682.3532 -221916.2433 151.6289 -263598.5965 -222754.8498 151.6289 54.8289 -1124.4910 921491.4634 54.8289 -1124.4910 ENERGY: 48 21357.5060 17642.4096 5610.4033 172.2811 -340167.0770 28053.2905 0.0000 0.0000 44880.0447 -222451.1419 163.2613 -267331.1865 -222747.8062 163.2613 -1888.5356 -1283.7456 921491.4634 -1888.5356 -1283.7456 ENERGY: 49 16985.3515 19390.5976 5630.3277 169.0122 -340784.2164 27774.0614 0.0000 0.0000 47923.0136 -222911.8525 174.3308 -270834.8660 -222725.3128 174.3308 -3676.9793 -1433.1005 921491.4634 -3676.9793 -1433.1005 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 19512.3274 21075.3037 5656.6882 167.3307 -341202.9166 27544.8543 0.0000 0.0000 44585.1128 -222661.2995 162.1884 -267246.4123 -222726.3509 162.1884 -5131.5005 -1515.5730 921491.4634 -5131.5005 -1515.5730 ENERGY: 51 25615.9433 22157.8701 5684.9275 167.4747 -341126.1280 27328.9661 0.0000 0.0000 38129.3339 -222041.6124 138.7040 -260170.9463 -222724.6097 138.7040 -5492.8749 -1521.8809 921491.4634 -5492.8749 -1521.8809 ENERGY: 52 26599.5776 22300.8007 5710.5529 169.4115 -340421.7968 27055.6870 0.0000 0.0000 36644.3526 -221941.4145 133.3021 -258585.7671 -222664.4103 133.3021 -4033.2856 -1479.3806 921491.4634 -4033.2856 -1479.3806 ENERGY: 53 20876.6368 21508.4523 5730.1472 172.8903 -339217.4844 26725.0591 0.0000 0.0000 41780.5339 -222423.7647 151.9861 -264204.2985 -222626.8756 151.9861 -1166.2843 -1403.6007 921491.4634 -1166.2843 -1403.6007 ENERGY: 54 15863.6306 20168.3229 5741.5298 177.3856 -338073.5149 26417.7964 0.0000 0.0000 46874.2686 -222830.5810 170.5157 -269704.8496 -222622.2850 170.5157 1612.1874 -1309.5972 921491.4634 1612.1874 -1309.5972 ENERGY: 55 17325.1625 18996.7298 5745.1676 182.3524 -337579.2204 26194.8264 0.0000 0.0000 46522.3671 -222612.6144 169.2356 -269134.9816 -222618.0513 169.2356 2924.0340 -1225.8965 921491.4634 2924.0340 -1225.8965 ENERGY: 56 21834.7096 18663.5591 5743.6590 187.2691 -338017.4583 26036.1975 0.0000 0.0000 43350.8708 -222201.1933 157.6986 -265552.0641 -222594.3334 157.6986 2523.1282 -1193.8778 921491.4634 2523.1282 -1193.8778 ENERGY: 57 22701.7347 19414.2156 5740.7572 191.7056 -339107.6099 25882.7605 0.0000 0.0000 42990.4500 -222185.9862 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 45412.5622 -222594.1500 165.1984 -268006.7122 -222577.8453 165.1984 -1125.6285 -1313.5157 921491.4634 -1125.6285 -1313.5157 ENERGY: 59 19374.3743 22284.0261 5740.2029 197.5683 -341451.8759 25574.1728 0.0000 0.0000 45544.2648 -222737.2668 165.6775 -268281.5315 -222582.7241 165.6775 -3411.1337 -1378.9660 921491.4634 -3411.1337 -1378.9660 TIMING: 60 CPU: 29.4631, 0.474503/step Wall: 29.4631, 0.474503/step, 0.0579948 hours remaining, 3218.816406 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 -341915.2510 25462.3565 0.0000 0.0000 41666.5931 -222377.2554 151.5716 -264043.8485 -222570.6179 151.5716 -5200.1104 -1391.6025 921491.4634 -5200.1104 -1391.6025 ENERGY: 61 26674.7927 22795.6788 5746.9986 197.7625 -341507.2981 25336.2700 0.0000 0.0000 38754.3265 -222001.4690 140.9776 -260755.7955 -222554.3355 140.9776 -5512.1720 -1343.6393 921491.4634 -5512.1720 -1343.6393 ENERGY: 62 23713.3996 21736.8998 5748.3994 195.5102 -340178.4243 25148.9604 0.0000 0.0000 41422.2906 -222212.9643 150.6829 -263635.2549 -222552.0910 150.6829 -3887.3628 -1256.6182 921491.4634 -3887.3628 -1256.6182 ENERGY: 63 17514.2895 20290.2286 5745.1998 191.8569 -338254.7872 24925.5375 0.0000 0.0000 46858.5846 -222729.0904 170.4587 -269587.6750 -222547.7679 170.4587 -1126.2163 -1146.3290 921491.4634 -1126.2163 -1146.3290 ENERGY: 64 15617.7658 18981.2685 5735.7991 187.1747 -336395.9952 24738.7760 0.0000 0.0000 48293.1730 -222842.0381 175.6773 -271135.2111 -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 -266822.2766 -222559.5546 161.6239 2327.6923 -981.2890 921491.4634 2327.6923 -981.2890 ENERGY: 66 23379.3198 18178.8888 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 1146.4322 -1149.3075 921491.4634 1146.4322 -1149.3075 ENERGY: 68 17680.6162 19473.4214 5665.6119 169.8446 -336816.7450 24355.0772 0.0000 0.0000 46695.1031 -222777.0706 169.8640 -269472.1737 -222563.1959 169.8640 -533.1231 -1350.2483 921491.4634 -533.1231 -1350.2483 ENERGY: 69 18842.4750 20094.5655 5659.7335 168.3399 -337777.7070 24286.5633 0.0000 0.0000 45946.9670 -222779.0628 167.1424 -268726.0298 -222564.0334 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 24924.5823 20195.1314 5665.1982 168.3680 -338344.4666 24244.1912 0.0000 0.0000 40895.8147 -222251.1808 148.7677 -263146.9955 -222565.8442 148.7677 -4812.4045 -1724.3818 921491.4634 -4812.4045 -1724.3818 ENERGY: 71 28189.8263 19687.0900 5681.7657 169.8512 -338280.6762 24173.9254 0.0000 0.0000 38448.3172 -221929.9003 139.8644 -260378.2175 -222566.4520 139.8644 -5473.5666 -1853.2190 921491.4634 -5473.5666 -1853.2190 ENERGY: 72 23727.6572 18857.6814 5706.8664 172.6037 -337528.2064 24038.3798 0.0000 0.0000 42738.3503 -222286.6677 155.4704 -265025.0179 -222525.8449 155.4704 -4315.3028 -1947.4862 921491.4634 -4315.3028 -1947.4862 ENERGY: 73 16493.2848 18282.5326 5736.5768 176.3701 -336410.7712 23875.1232 0.0000 0.0000 48993.3020 -222853.5816 178.2242 -271846.8836 -222501.3402 178.2242 -2196.1795 -1993.4479 921491.4634 -2196.1795 -1993.4479 ENERGY: 74 14920.3256 18445.5881 5765.7962 180.7323 -335459.2339 23754.9617 0.0000 0.0000 49505.8492 -222885.9808 180.0887 -272391.8299 -222496.3763 180.0887 -495.0839 -2003.1168 921491.4634 -495.0839 -2003.1168 ENERGY: 75 19899.6435 19448.4298 5789.8058 185.2404 -335174.0288 23698.7353 0.0000 0.0000 43811.0535 -222341.1205 159.3726 -266152.1740 -222492.3612 159.3726 105.3884 -2013.1493 921491.4634 105.3884 -2013.1493 ENERGY: 76 24088.0854 20909.5965 5804.9697 189.4305 -335690.6753 23665.5789 0.0000 0.0000 39065.9953 -221967.0189 142.1114 -261033.0142 -222445.7220 142.1114 -89.2495 -2070.9252 921491.4634 -89.2495 -2070.9252 ENERGY: 77 22199.2676 22223.0498 5809.9321 192.8995 -336701.6736 23613.9739 0.0000 0.0000 40464.2915 -222198.2593 147.1980 -262662.5507 -222417.3390 147.1980 -599.8259 -2169.1062 921491.4634 -599.8259 -2169.1062 ENERGY: 78 17886.0019 22851.3492 5805.4285 195.2662 -337741.3156 23553.3821 0.0000 0.0000 44753.0527 -222696.8350 162.7993 -267449.8877 -222421.1605 162.7993 -1412.5336 -2278.9367 921491.4634 -1412.5336 -2278.9367 ENERGY: 79 18108.1443 22595.1006 5794.6681 196.2478 -338412.9958 23516.3124 0.0000 0.0000 45459.4053 -222743.1173 165.3688 -268202.5226 -222423.9073 165.3688 -2660.1326 -2353.4764 921491.4634 -2660.1326 -2353.4764 TIMING: 80 CPU: 38.9422, 0.473953/step Wall: 38.9422, 0.473953/step, 0.0552945 hours remaining, 3218.968750 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 23193.1682 21560.0612 5781.8893 195.6591 -338486.0880 23496.1344 0.0000 0.0000 41930.4061 -222328.7696 152.5313 -264259.1757 -222421.6002 152.5313 -3928.2139 -2382.1056 921491.4634 -3928.2139 -2382.1056 ENERGY: 81 26423.0615 20084.9471 5771.1022 193.5009 -337763.9085 23440.7321 0.0000 0.0000 39839.6519 -222010.9129 144.9257 -261850.5648 -222384.6117 144.9257 -4377.6859 -2356.2322 921491.4634 -4377.6859 -2356.2322 ENERGY: 82 23281.9358 18596.7908 5764.2397 189.9463 -336325.0808 23318.6737 0.0000 0.0000 42895.4653 -222278.0292 156.0419 -265173.4945 -222383.3809 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 47631.4999 -222729.7930 173.2703 -270361.2929 -222380.7998 173.2703 -2245.6201 -2209.9239 921491.4634 -2245.6201 -2209.9239 ENERGY: 84 15692.0180 17521.7593 5761.2958 180.7102 -333070.6343 23043.3534 0.0000 0.0000 48072.9175 -222798.5801 174.8761 -270871.4976 -222420.9190 174.8761 -1264.6407 -2119.1646 921491.4634 -1264.6407 -2119.1646 ENERGY: 85 19034.4749 18377.7082 5761.3316 176.5397 -332350.3363 22972.2187 0.0000 0.0000 43641.9417 -222386.1215 158.7574 -266028.0632 -222396.4596 158.7574 -1101.4912 -2031.8233 921491.4634 -1101.4912 -2031.8233 ENERGY: 86 22361.2997 19720.3241 5758.5583 173.6091 -332514.8438 22921.5212 0.0000 0.0000 39480.2343 -222099.2972 143.6182 -261579.5314 -222396.4727 143.6182 -1408.4309 -1992.0456 921491.4634 -1408.4309 -1992.0456 ENERGY: 87 21898.5874 20858.8152 5750.7775 172.4431 -333299.4428 22859.7331 0.0000 0.0000 39513.3019 -222245.7845 143.7385 -261759.0864 -222398.3220 143.7385 -1739.2136 -2002.6067 921491.4634 -1739.2136 -2002.6067 ENERGY: 88 19807.2124 21236.1262 5737.2297 173.3188 -334313.4194 22793.0785 0.0000 0.0000 42007.3339 -222559.1198 152.8111 -264566.4538 -222408.9127 152.8111 -2036.3959 -2043.8955 921491.4634 -2036.3959 -2043.8955 ENERGY: 89 20138.2922 20745.5547 5719.3133 176.3160 -335202.8321 22743.6988 0.0000 0.0000 43113.7498 -222565.9074 156.8360 -265679.6572 -222389.0012 156.8360 -2409.8247 -2071.1686 921491.4634 -2409.8247 -2071.1686 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 22711.6048 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 -2670.9832 -2080.5818 921491.4634 -2670.9832 -2080.5818 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 -335129.0785 22543.7115 0.0000 0.0000 44665.3079 -222469.0709 162.4801 -267134.3788 -222389.6059 162.4801 -1910.9682 -2078.9076 921491.4634 -1910.9682 -2078.9076 ENERGY: 93 18788.3597 18281.5995 5671.3716 200.9119 -334319.2924 22433.7892 0.0000 0.0000 46311.8833 -222631.3771 168.4699 -268943.2604 -222367.8861 168.4699 -1385.1718 -2068.2565 921491.4634 -1385.1718 -2068.2565 ENERGY: 94 18530.9328 19242.9915 5679.4418 207.1113 -333693.3061 22351.2077 0.0000 0.0000 45144.9171 -222536.7040 164.2248 -267681.6211 -222367.0865 164.2248 -1347.2600 -2063.4575 921491.4634 -1347.2600 -2063.4575 ENERGY: 95 20040.4586 20654.3437 5695.3527 212.0383 -333603.6978 22302.2586 0.0000 0.0000 42387.6997 -222311.5463 154.1948 -264699.2460 -222367.4634 154.1948 -1793.7082 -2083.6407 921491.4634 -1793.7082 -2083.6407 ENERGY: 96 20584.1064 22050.3789 5716.0483 215.1945 -334091.8991 22265.7317 0.0000 0.0000 40970.7076 -222289.7317 149.0402 -263260.4393 -222356.3661 149.0402 -2389.6990 -2142.8256 921491.4634 -2389.6990 -2142.8256 ENERGY: 97 19809.1309 22949.2011 5737.7476 216.2279 -334886.9640 22225.8322 0.0000 0.0000 41505.2398 -222443.5845 150.9847 -263948.8243 -222346.5815 150.9847 -2891.9374 -2214.1665 921491.4634 -2891.9374 -2214.1665 ENERGY: 98 19979.7557 22958.8353 5756.3117 214.8681 -335616.8431 22188.2114 0.0000 0.0000 41993.4227 -222525.4382 152.7605 -264518.8609 -222347.6398 152.7605 -3206.5490 -2272.3421 921491.4634 -3206.5490 -2272.3421 ENERGY: 99 22029.8952 22024.0795 5768.5777 211.0972 -336009.8229 22159.4701 0.0000 0.0000 41425.1769 -222391.5263 150.6934 -263816.7032 -222348.0705 150.6934 -3235.8098 -2296.7687 921491.4634 -3235.8098 -2296.7687 LDB: ============= START OF LOAD BALANCING ============== 51.1793 LDB: Largest compute 200 load 0.429946 is 1.2% of average load 36.816276 LDB: Average compute 0.051592 is 0.1% of average load 36.816276 LDB: Partitioning computes with target load 3.681628 LDB: Increased migratable compute count from 2736 to 2736 LDB: Largest unpartitionable compute is 0.055835 LDB: ============== END OF LOAD BALANCING =============== 51.1814 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51.1823 Info: Initial time: 4 CPUs 0.474409 s/step 5.49085 days/ns 3219.34 MB memory TIMING: 100 CPU: 48.4131, 0.473548/step Wall: 48.4131, 0.473548/step, 0.0526165 hours remaining, 3219.339844 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 5773.0375 205.1509 -335896.4622 22125.7987 0.0000 0.0000 41455.8050 -222273.9950 150.8048 -263729.8001 -222326.1726 150.8048 -2788.3919 -2294.3880 921491.4634 -2788.3919 -2294.3880 ENERGY: 101 22287.2999 18933.8501 5770.3900 197.5201 -335238.2411 22065.3980 0.0000 0.0000 43590.2956 -222393.4875 158.5695 -265983.7831 -222319.4707 158.5695 -1880.2673 -2262.6846 921491.4634 -1880.2673 -2262.6846 ENERGY: 102 19420.3334 17951.6560 5762.8059 188.8891 -334088.2232 21980.7895 0.0000 0.0000 46153.7218 -222630.0274 167.8946 -268783.7492 -222317.3982 167.8946 -924.5794 -2215.2271 921491.4634 -924.5794 -2215.2271 ENERGY: 103 18429.6588 17794.2509 5753.5002 180.0834 -332765.4444 21898.9792 0.0000 0.0000 46061.5885 -222647.3834 167.5594 -268708.9719 -222315.0115 167.5594 -521.9323 -2162.1475 921491.4634 -521.9323 -2162.1475 ENERGY: 104 20135.5161 18313.1191 5745.4365 171.9705 -331716.6193 21838.6802 0.0000 0.0000 43114.8219 -222397.0750 156.8399 -265511.8969 -222300.0344 156.8399 -904.7453 -2132.5694 921491.4634 -904.7453 -2132.5694 ENERGY: 105 21674.8147 19112.5118 5740.5773 165.3638 -331353.5906 21791.8563 0.0000 0.0000 40663.3131 -222205.1535 147.9220 -262868.4666 -222297.2864 147.9220 -1781.0303 -2140.0925 921491.4634 -1781.0303 -2140.0925 ENERGY: 106 20688.3526 19760.1603 5739.0355 160.9482 -331684.6914 21743.4748 0.0000 0.0000 41270.8908 -222321.8291 150.1322 -263592.7200 -222299.8105 150.1322 -2687.8656 -2192.8738 921491.4634 -2687.8656 -2192.8738 ENERGY: 107 18828.1851 20041.3660 5739.7936 159.1631 -332486.5663 21693.8616 0.0000 0.0000 43452.4231 -222571.7738 158.0680 -266024.1969 -222302.3926 158.0680 -3435.4057 -2264.9714 921491.4634 -3435.4057 -2264.9714 ENERGY: 108 19374.7527 19955.6335 5740.9974 160.1493 -333435.9264 21654.4583 0.0000 0.0000 43952.1728 -222597.7625 159.8859 -266549.9353 -222305.0564 159.8859 -3989.5484 -2325.7046 921491.4634 -3989.5484 -2325.7046 ENERGY: 109 22394.0521 19651.8555 5740.7059 163.7566 -334323.6678 21623.9120 0.0000 0.0000 42380.9037 -222368.4819 154.1701 -264749.3856 -222289.2482 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 19315.3192 5736.8740 169.5643 -334907.1599 21583.6717 0.0000 0.0000 41568.0397 -222222.9599 151.2131 -263790.9996 -222288.3777 151.2131 -3608.1962 -2356.1915 921491.4634 -3608.1962 -2356.1915 ENERGY: 111 22660.5935 19186.3868 5728.6091 176.9885 -335028.8259 21518.8536 0.0000 0.0000 43385.4034 -222371.9910 157.8242 -265757.3944 -222286.8996 157.8242 -2331.3776 -2338.2312 921491.4634 -2331.3776 -2338.2312 ENERGY: 112 19381.8198 19463.5170 5716.4074 185.3624 -334677.6374 21440.9489 0.0000 0.0000 45860.8185 -222628.7634 166.8291 -268489.5819 -222302.4569 166.8291 -894.2292 -2309.1964 921491.4634 -894.2292 -2309.1964 ENERGY: 113 18216.1581 20180.8084 5702.4491 194.0323 -334046.4825 21376.2232 0.0000 0.0000 45761.5815 -222615.2300 166.4681 -268376.8115 -222273.7401 166.4681 -55.6425 -2273.8625 921491.4634 -55.6425 -2273.8625 ENERGY: 114 19843.9972 21062.4096 5689.3793 202.2945 -333472.4289 21337.7637 0.0000 0.0000 42964.6870 -222371.8977 156.2937 -265336.5847 -222272.2453 156.2937 -128.5964 -2261.6571 921491.4634 -128.5964 -2261.6571 ENERGY: 115 21448.4486 21679.6563 5680.2429 209.5308 -333239.9681 21316.4507 0.0000 0.0000 40710.1056 -222195.5332 148.0922 -262905.6388 -222272.7007 148.0922 -905.3248 -2296.5621 921491.4634 -905.3248 -2296.5621 ENERGY: 116 20838.2583 21694.4197 5677.2615 215.2237 -333429.0368 21301.4964 0.0000 0.0000 41385.0931 -222317.2842 150.5476 -263702.3773 -222276.5256 150.5476 -2000.5240 -2380.1424 921491.4634 -2000.5240 -2380.1424 ENERGY: 117 19309.7303 21105.1713 5681.4214 219.0426 -333858.2254 21295.0742 0.0000 0.0000 43733.0003 -222514.7853 159.0886 -266247.7856 -222254.7024 159.0886 -3196.9894 -2479.5443 921491.4634 -3196.9894 -2479.5443 ENERGY: 118 19488.7486 20180.1712 5691.5867 220.7069 -334305.8417 21303.6951 0.0000 0.0000 44852.5145 -222568.4189 163.1611 -267420.9333 -222257.5956 163.1611 -4287.8518 -2560.8627 921491.4634 -4287.8518 -2560.8627 ENERGY: 119 21608.8170 19327.4369 5705.7183 220.1523 -334582.5765 21318.6507 0.0000 0.0000 43971.5398 -222430.2616 159.9564 -266401.8013 -222258.7218 159.9564 -4948.0951 -2603.4635 921491.4634 -4948.0951 -2603.4635 LDB: ============= START OF LOAD BALANCING ============== 60.6328 LDB: ============== END OF LOAD BALANCING =============== 60.6329 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60.6334 TIMING: 120 CPU: 57.8607, 0.472378/step Wall: 57.8607, 0.472378/step, 0.0498622 hours remaining, 3219.488281 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 5721.1112 217.5091 -334559.3219 21317.8986 0.0000 0.0000 42838.0030 -222342.5510 155.8329 -265180.5540 -222260.9693 155.8329 -4802.3838 -2609.8232 921491.4634 -4802.3838 -2609.8232 ENERGY: 121 22753.8285 18833.9839 5735.1155 213.1885 -334109.3885 21287.1663 0.0000 0.0000 42902.9083 -222383.1976 156.0690 -265286.1059 -222238.8456 156.0690 -3789.7328 -2573.0323 921491.4634 -3789.7328 -2573.0323 ENERGY: 122 20911.3202 19183.7910 5744.9150 207.6394 -333246.0909 21235.0875 0.0000 0.0000 43471.2679 -222492.0698 158.1365 -265963.3377 -222236.2048 158.1365 -2259.2349 -2503.9465 921491.4634 -2259.2349 -2503.9465 ENERGY: 123 19716.6566 19702.2260 5748.9495 201.5075 -332195.6664 21181.3172 0.0000 0.0000 43159.1487 -222485.8610 157.0011 -265645.0096 -222233.3016 157.0011 -827.7757 -2423.1751 921491.4634 -827.7757 -2423.1751 ENERGY: 124 19701.7331 20151.8501 5747.1965 195.4812 -331340.9822 21138.0467 0.0000 0.0000 42008.6529 -222398.0216 152.8159 -264406.6745 -222234.8508 152.8159 8.3515 -2371.2952 921491.4634 8.3515 -2371.2952 ENERGY: 125 19961.8490 20319.7041 5741.5018 190.2907 -331002.3874 21106.9631 0.0000 0.0000 41347.6160 -222334.4627 150.4113 -263682.0787 -222218.5351 150.4113 16.1238 -2370.5229 921491.4634 16.1238 -2370.5229 ENERGY: 126 19913.8782 20060.3740 5734.4100 186.3237 -331257.3387 21089.4917 0.0000 0.0000 41888.6056 -222384.2555 152.3792 -264272.8611 -222220.0403 152.3792 -757.3347 -2430.8872 921491.4634 -757.3347 -2430.8872 ENERGY: 127 20034.1248 19457.5518 5728.8730 183.8512 -331985.2680 21088.4980 0.0000 0.0000 43047.2721 -222445.0971 156.5941 -265492.3692 -222223.2517 156.5941 -2122.5055 -2533.3235 921491.4634 -2122.5055 -2533.3235 ENERGY: 128 20681.9269 18818.3078 5727.0308 182.9174 -332977.2827 21101.0436 0.0000 0.0000 44006.3124 -222459.7437 160.0829 -266466.0562 -222232.5707 160.0829 -3698.9566 -2655.1908 921491.4634 -3698.9566 -2655.1908 ENERGY: 129 21368.2886 18554.7977 5729.8505 183.4688 -333997.8250 21115.0501 0.0000 0.0000 44607.0893 -222439.2801 162.2683 -267046.3694 -222215.2565 162.2683 -4993.9820 -2763.9222 921491.4634 -4993.9820 -2763.9222 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 21553.6086 18898.7762 5736.4508 185.0194 -334776.0136 21118.0422 0.0000 0.0000 44811.1497 -222472.9666 163.0106 -267284.1163 -222216.5364 163.0106 -5536.0554 -2842.3154 921491.4634 -5536.0554 -2842.3154 ENERGY: 131 21530.9954 19804.6629 5745.0872 187.0957 -335083.2643 21105.7069 0.0000 0.0000 44221.5103 -222488.2059 160.8657 -266709.7162 -222215.1804 160.8657 -5164.7862 -2872.9597 921491.4634 -5164.7862 -2872.9597 ENERGY: 132 21696.5182 20951.9798 5753.4447 189.2233 -334841.7367 21081.3851 0.0000 0.0000 42732.1266 -222437.0589 155.4477 -265169.1856 -222222.8145 155.4477 -4015.6409 -2856.5553 921491.4634 -4015.6409 -2856.5553 ENERGY: 133 21569.7010 21939.4306 5759.4053 191.1377 -334187.7137 21049.8506 0.0000 0.0000 41346.5715 -222331.6171 150.4075 -263678.1885 -222209.0241 150.4075 -2436.6193 -2806.2333 921491.4634 -2436.6193 -2806.2333 ENERGY: 134 20380.1719 22407.7422 5761.0449 192.4922 -333420.8524 21018.0949 0.0000 0.0000 41320.1609 -222341.1454 150.3114 -263661.3063 -222206.0446 150.3114 -846.9781 -2759.4267 921491.4634 -846.9781 -2759.4267 ENERGY: 135 18735.1492 22221.9400 5757.7067 193.2251 -332860.3440 20999.0422 0.0000 0.0000 42497.1277 -222456.1529 154.5929 -264953.2806 -222204.4869 154.5929 191.9082 -2745.1432 921491.4634 191.9082 -2745.1432 ENERGY: 136 18381.4539 21453.0791 5750.0867 193.4037 -332655.7485 21006.3295 0.0000 0.0000 43348.3541 -222523.0414 157.6894 -265871.3956 -222211.0690 157.6894 198.1851 -2776.3542 921491.4634 198.1851 -2776.3542 ENERGY: 137 19975.5716 20347.8313 5740.3098 193.2572 -332832.5915 21040.1067 0.0000 0.0000 43092.4470 -222443.0679 156.7585 -265535.5149 -222209.8934 156.7585 -927.2502 -2841.0684 921491.4634 -927.2502 -2841.0684 ENERGY: 138 21874.8526 19195.4801 5730.8549 192.8766 -333203.4340 21083.5324 0.0000 0.0000 42784.9639 -222340.8735 155.6399 -265125.8374 -222213.1811 155.6399 -2704.7054 -2927.3524 921491.4634 -2704.7054 -2927.3524 ENERGY: 139 22116.0296 18330.1124 5724.2506 192.4679 -333575.3358 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: 67.3047, 0.472198/step Wall: 67.3047, 0.472198/step, 0.0472198 hours remaining, 3219.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 20992.5976 17997.1577 5722.1741 192.2140 -333726.9442 21127.4061 0.0000 0.0000 45144.2514 -222551.1435 164.2224 -267695.3949 -222224.0363 164.2224 -5617.7627 -3080.3639 921491.4634 -5617.7627 -3080.3639 ENERGY: 141 20605.2146 18251.9194 5725.3083 192.2642 -333525.1324 21120.3060 0.0000 0.0000 45039.8865 -222590.2333 163.8427 -267630.1198 -222215.3922 163.8427 -6017.5038 -3087.0006 921491.4634 -6017.5038 -3087.0006 ENERGY: 142 21702.7399 18860.4297 5732.9228 192.6003 -332879.0280 21093.2714 0.0000 0.0000 42868.0674 -222428.9965 155.9422 -265297.0639 -222213.3922 155.9422 -5532.0376 -3029.5547 921491.4634 -5532.0376 -3029.5547 ENERGY: 143 22457.6180 19468.7636 5743.5741 193.1827 -331957.5933 21040.0377 0.0000 0.0000 40797.9947 -222256.4225 148.4119 -263054.4172 -222209.6225 148.4119 -4179.8278 -2928.5088 921491.4634 -4179.8278 -2928.5088 ENERGY: 144 21007.3340 19787.0057 5755.2166 193.9151 -331097.8395 20965.2215 0.0000 0.0000 41087.3102 -222301.8364 149.4643 -263389.1466 -222194.0940 149.4643 -2265.2408 -2825.3504 921491.4634 -2265.2408 -2825.3504 ENERGY: 145 18390.7600 19760.7602 5765.7577 194.6436 -330692.1922 20892.9233 0.0000 0.0000 43191.0819 -222496.2655 157.1173 -265687.3474 -222180.9591 157.1173 -495.5030 -2742.5239 921491.4634 -495.5030 -2742.5239 ENERGY: 146 17494.3906 19517.0964 5773.0763 195.1974 -330883.4475 20850.7304 0.0000 0.0000 44468.0627 -222584.8936 161.7626 -267052.9563 -222180.0852 161.7626 380.5830 -2698.3695 921491.4634 380.5830 -2698.3695 ENERGY: 147 19349.0816 19284.4053 5776.1299 195.3841 -331633.2792 20843.7952 0.0000 0.0000 43729.9297 -222454.5533 159.0775 -266184.4830 -222180.7855 159.0775 12.4494 -2697.6200 921491.4634 12.4494 -2697.6200 ENERGY: 148 21731.1610 19240.1452 5775.1362 195.0156 -332748.3459 20852.0477 0.0000 0.0000 42647.1433 -222307.6968 155.1386 -264954.8401 -222173.9039 155.1386 -1313.5163 -2742.2255 921491.4634 -1313.5163 -2742.2255 ENERGY: 149 22154.0982 19476.6234 5771.6403 193.9272 -333952.9654 20853.5363 0.0000 0.0000 43165.2620 -222337.8781 157.0234 -265503.1400 -222149.8009 157.0234 -2998.4811 -2814.2281 921491.4634 -2998.4811 -2814.2281 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 21015.8991 19956.3837 5767.3089 192.0924 -334899.3752 20845.5771 0.0000 0.0000 44606.5898 -222515.5242 162.2665 -267122.1140 -222153.2663 162.2665 -4472.9373 -2881.9211 921491.4634 -4472.9373 -2881.9211 ENERGY: 151 20656.1099 20586.9278 5763.7530 189.5631 -335303.4335 20835.7246 0.0000 0.0000 44710.6379 -222560.7173 162.6450 -267271.3552 -222155.1377 162.6450 -5407.8405 -2907.6330 921491.4634 -5407.8405 -2907.6330 ENERGY: 152 21757.0223 21203.4204 5761.8055 186.4838 -335072.1086 20820.7501 0.0000 0.0000 42914.6704 -222427.9562 156.1118 -265342.6266 -222175.0514 156.1118 -5552.0270 -2878.0875 921491.4634 -5552.0270 -2878.0875 ENERGY: 153 22396.4537 21618.6023 5761.5688 183.0547 -334307.6859 20787.1624 0.0000 0.0000 41296.2810 -222264.5630 150.2245 -263560.8440 -222152.0202 150.2245 -4765.4776 -2800.4121 921491.4634 -4765.4776 -2800.4121 ENERGY: 154 20952.1344 21640.3347 5761.9240 179.5647 -333344.9134 20735.3659 0.0000 0.0000 41746.1292 -222329.4607 151.8609 -264075.5899 -222148.7914 151.8609 -3178.1874 -2707.3605 921491.4634 -3178.1874 -2707.3605 ENERGY: 155 18734.5492 21249.5939 5761.4993 176.3183 -332564.0954 20691.4723 0.0000 0.0000 43448.4575 -222502.2050 158.0535 -265950.6625 -222145.9853 158.0535 -1408.3065 -2623.9032 921491.4634 -1408.3065 -2623.9032 ENERGY: 156 18312.4484 20599.9072 5758.8570 173.6449 -332218.9146 20684.3829 0.0000 0.0000 44137.5523 -222552.1218 160.5603 -266689.6741 -222166.8047 160.5603 -219.5097 -2571.5313 921491.4634 -219.5097 -2571.5313 ENERGY: 157 20043.0839 19943.2664 5753.0947 171.8900 -332363.0657 20715.7865 0.0000 0.0000 43325.6934 -222410.2509 157.6070 -265735.9443 -222155.5008 157.6070 -38.8545 -2554.7665 921491.4634 -38.8545 -2554.7665 ENERGY: 158 21695.0848 19425.3237 5743.5667 171.3409 -332829.8100 20761.5805 0.0000 0.0000 42713.6820 -222319.2314 155.3806 -265032.9134 -222157.3219 155.3806 -715.5936 -2586.7969 921491.4634 -715.5936 -2586.7969 ENERGY: 159 21695.6536 19084.6408 5730.9315 172.1899 -333376.4004 20800.7929 0.0000 0.0000 43483.6005 -222408.5911 158.1814 -265892.1916 -222160.0968 158.1814 -1882.1013 -2660.7875 921491.4634 -1882.1013 -2660.7875 TIMING: 160 CPU: 76.7363, 0.471579/step Wall: 76.7363, 0.471579/step, 0.044538 hours remaining, 3219.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 21093.2842 18859.3045 5717.0749 174.4915 -333735.9152 20833.5471 0.0000 0.0000 44515.8597 -222542.3532 161.9365 -267058.2129 -222175.6785 161.9365 -3202.8704 -2752.7604 921491.4634 -3202.8704 -2752.7604 ENERGY: 161 21561.6001 18685.5959 5704.9782 178.2042 -333710.7594 20865.7132 0.0000 0.0000 44220.7114 -222493.9565 160.8628 -266714.6679 -222160.9737 160.8628 -4385.1101 -2823.4851 921491.4634 -4385.1101 -2823.4851 ENERGY: 162 22512.8125 18508.1492 5697.2826 183.0024 -333202.6494 20887.8856 0.0000 0.0000 43070.6067 -222342.9103 156.6790 -265413.5170 -222161.4905 156.6790 -5004.1553 -2859.8871 921491.4634 -5004.1553 -2859.8871 ENERGY: 163 21937.9852 18346.8657 5696.1509 188.4544 -332368.8223 20884.6195 0.0000 0.0000 43005.6962 -222309.0504 156.4429 -265314.7465 -222160.7800 156.4429 -4776.8219 -2868.7270 921491.4634 -4776.8219 -2868.7270 ENERGY: 164 19652.8066 18261.0401 5702.5306 194.0206 -331567.4471 20861.9109 0.0000 0.0000 44426.5345 -222468.6039 161.6115 -266895.1383 -222170.9034 161.6115 -3836.1733 -2870.4449 921491.4634 -3836.1733 -2870.4449 ENERGY: 165 18074.0952 18343.8151 5716.1638 199.2019 -331183.0468 20849.6743 0.0000 0.0000 45425.8565 -222574.2401 165.2468 -268000.0966 -222153.1698 165.2468 -2737.5186 -2867.1447 921491.4634 -2737.5186 -2867.1447 ENERGY: 166 18979.7070 18650.1655 5734.9735 203.3281 -331407.1006 20870.8939 0.0000 0.0000 44483.6889 -222484.3435 161.8194 -266968.0325 -222151.2327 161.8194 -1964.3637 -2870.3839 921491.4634 -1964.3637 -2870.3839 ENERGY: 167 21026.8308 19216.2869 5755.9248 205.8794 -332212.1864 20917.6389 0.0000 0.0000 42775.8062 -222313.8195 155.6066 -265089.6257 -222150.5298 155.6066 -1671.2500 -2889.5868 921491.4634 -1671.2500 -2889.5868 ENERGY: 168 21619.4182 19999.6891 5775.3367 206.4584 -333382.4927 20963.4338 0.0000 0.0000 42492.3350 -222325.8215 154.5754 -264818.1565 -222149.7706 154.5754 -1735.9905 -2933.5976 921491.4634 -1735.9905 -2933.5976 ENERGY: 169 20648.4664 20870.4071 5789.9166 204.9287 -334596.5070 20994.5723 0.0000 0.0000 43600.1910 -222488.0249 158.6055 -266088.2160 -222133.5313 158.6055 -2095.8776 -2988.7947 921491.4634 -2095.8776 -2988.7947 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 20485.0012 21574.3802 5797.0542 201.1981 -335480.2501 21017.8094 0.0000 0.0000 43834.2689 -222570.5380 159.4570 -266404.8069 -222135.2418 159.4570 -2696.1966 -3030.4960 921491.4634 -2696.1966 -3030.4960 ENERGY: 171 22225.3640 21884.1727 5796.1347 195.5169 -335757.0013 21036.7488 0.0000 0.0000 42205.8539 -222413.2102 153.5333 -264619.0642 -222135.5890 153.5333 -3373.1625 -3035.3578 921491.4634 -3373.1625 -3035.3578 ENERGY: 172 23612.5241 21689.2905 5788.4217 188.3823 -335345.7506 21036.2040 0.0000 0.0000 40787.7256 -222243.2025 148.3745 -263030.9281 -222132.3041 148.3745 -3754.4378 -3004.4812 921491.4634 -3754.4378 -3004.4812 ENERGY: 173 22089.5491 21081.4671 5776.7002 180.5475 -334414.6776 21003.0506 0.0000 0.0000 41986.3986 -222296.9646 152.7350 -264283.3632 -222121.1460 152.7350 -3608.5985 -2944.3813 921491.4634 -3608.5985 -2944.3813 ENERGY: 174 18699.8472 20250.6916 5763.7521 172.7179 -333314.9341 20954.5022 0.0000 0.0000 44924.4954 -222548.9277 163.4230 -267473.4231 -222120.6678 163.4230 -3086.0087 -2871.4630 921491.4634 -3086.0087 -2871.4630 ENERGY: 175 17219.9375 19455.5734 5752.1494 165.6559 -332464.6995 20928.3118 0.0000 0.0000 46291.0146 -222652.0569 168.3940 -268943.0715 -222120.1885 168.3940 -2676.4055 -2794.4451 921491.4634 -2676.4055 -2794.4451 ENERGY: 176 19195.1040 18891.7628 5743.5896 160.0071 -332124.2128 20943.2096 0.0000 0.0000 44722.5121 -222468.0277 162.6882 -267190.5397 -222127.3368 162.6882 -2658.3221 -2727.5043 921491.4634 -2658.3221 -2727.5043 ENERGY: 177 21863.3198 18664.1734 5738.9484 156.2659 -332371.2412 20981.6519 0.0000 0.0000 42714.2625 -222252.6194 155.3827 -264966.8819 -222125.5135 155.3827 -2870.6846 -2681.8089 921491.4634 -2870.6846 -2681.8089 ENERGY: 178 21917.7901 18733.9557 5737.6245 154.5770 -332975.2975 21015.2133 0.0000 0.0000 43101.1545 -222314.9823 156.7902 -265416.1368 -222126.1320 156.7902 -2936.2256 -2665.7682 921491.4634 -2936.2256 -2665.7682 ENERGY: 179 20058.5719 19018.0838 5738.2698 154.9022 -333648.1817 21038.3004 0.0000 0.0000 45070.9166 -222569.1371 163.9556 -267640.0536 -222127.1792 163.9556 -2805.2707 -2668.3443 921491.4634 -2805.2707 -2668.3443 TIMING: 180 CPU: 86.1547, 0.470921/step Wall: 86.1547, 0.470921/step, 0.0418596 hours remaining, 3220.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 19770.2942 19384.7963 5738.8341 156.9935 -334084.3522 21065.2917 0.0000 0.0000 45324.2215 -222643.9210 164.8771 -267968.1425 -222142.6343 164.8771 -2684.8628 -2671.3560 921491.4634 -2684.8628 -2671.3560 ENERGY: 181 22122.8094 19693.8082 5737.3498 160.4696 -334134.1966 21097.1423 0.0000 0.0000 42906.0429 -222416.5744 156.0804 -265322.6173 -222134.4680 156.0804 -2655.0377 -2656.7563 921491.4634 -2655.0377 -2656.7563 ENERGY: 182 23922.3456 19800.0772 5732.0748 164.8150 -333691.2982 21109.5294 0.0000 0.0000 40770.0179 -222192.4382 148.3101 -262962.4561 -222132.7633 148.3101 -2461.5985 -2635.7203 921491.4634 -2461.5985 -2635.7203 ENERGY: 183 22149.3486 19677.1534 5722.7616 169.5349 -332921.8737 21084.4912 0.0000 0.0000 41834.8235 -222283.7605 152.1836 -264118.5840 -222131.2588 152.1836 -1990.8045 -2626.5157 921491.4634 -1990.8045 -2626.5157 ENERGY: 184 18376.8755 19424.9916 5710.5468 174.1844 -332181.9082 21042.4480 0.0000 0.0000 44880.5528 -222572.3090 163.2631 -267452.8618 -222144.6141 163.2631 -1576.6176 -2645.2274 921491.4634 -1576.6176 -2645.2274 ENERGY: 185 16957.7744 19234.6875 5697.7241 178.4155 -331895.6964 21023.9444 0.0000 0.0000 46149.4988 -222653.6517 167.8792 -268803.1506 -222128.1655 167.8792 -1752.9884 -2679.2077 921491.4634 -1752.9884 -2679.2077 ENERGY: 186 19266.0407 19234.9573 5686.4352 181.9571 -332240.0940 21043.7460 0.0000 0.0000 44391.5887 -222435.3690 161.4844 -266826.9577 -222129.2887 161.4844 -2596.4733 -2731.4263 921491.4634 -2596.4733 -2731.4263 ENERGY: 187 22073.2969 19471.4305 5678.7398 184.6336 -333156.1130 21076.9265 0.0000 0.0000 42449.0055 -222222.0800 154.4178 -264671.0855 -222130.9079 154.4178 -3641.8537 -2802.0867 921491.4634 -3641.8537 -2802.0867 ENERGY: 188 22101.1830 19886.6775 5676.0120 186.3502 -334382.7614 21093.9045 0.0000 0.0000 43113.1615 -222325.4726 156.8338 -265438.6342 -222135.3908 156.8338 -4316.2655 -2887.0591 921491.4634 -4316.2655 -2887.0591 ENERGY: 189 20394.2461 20391.8603 5678.8863 187.1154 -335558.5042 21096.5841 0.0000 0.0000 45245.6388 -222564.1732 164.5912 -267809.8120 -222116.4324 164.5912 -4451.6369 -2950.0786 921491.4634 -4451.6369 -2950.0786 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 20342.0725 20848.4449 5686.3597 187.0164 -336318.7432 21106.5488 0.0000 0.0000 45533.2634 -222615.0375 165.6375 -268148.3009 -222116.1591 165.6375 -4141.9209 -2962.8209 921491.4634 -4141.9209 -2962.8209 ENERGY: 191 22534.8505 21157.2826 5696.5257 186.2614 -336419.5250 21124.8645 0.0000 0.0000 43330.7335 -222389.0067 157.6253 -265719.7402 -222114.1141 157.6253 -3471.5975 -2915.5481 921491.4634 -3471.5975 -2915.5481 ENERGY: 192 23768.4830 21244.3747 5706.8010 185.1520 -335814.4789 21125.1404 0.0000 0.0000 41560.2537 -222224.2741 151.1848 -263784.5278 -222108.6418 151.1848 -2412.4654 -2830.7902 921491.4634 -2412.4654 -2830.7902 ENERGY: 193 21710.8594 21097.1072 5714.9848 184.0569 -334711.3256 21092.9043 0.0000 0.0000 42578.8349 -222332.5782 154.8901 -264911.4131 -222093.8903 154.8901 -1181.4694 -2735.1545 921491.4634 -1181.4694 -2735.1545 ENERGY: 194 18383.3648 20711.5281 5719.3482 183.2863 -333492.4630 21054.1041 0.0000 0.0000 44867.8137 -222573.0179 163.2168 -267440.8316 -222092.1688 163.2168 -314.8315 -2651.4482 921491.4634 -314.8315 -2651.4482 ENERGY: 195 17581.7012 20169.9814 5719.7968 183.0839 -332603.8308 21048.2210 0.0000 0.0000 45307.7485 -222593.2980 164.8171 -267901.0465 -222091.6061 164.8171 -398.0878 -2592.7756 921491.4634 -398.0878 -2592.7756 ENERGY: 196 19755.8664 19594.9319 5717.4229 183.5644 -332319.6950 21082.8579 0.0000 0.0000 43603.6154 -222381.4361 158.6180 -265985.0516 -222096.3127 158.6180 -1480.5941 -2574.8092 921491.4634 -1480.5941 -2574.8092 ENERGY: 197 21700.3672 19122.7579 5714.1451 184.7200 -332668.2731 21129.4588 0.0000 0.0000 42574.3654 -222242.4587 154.8738 -264816.8241 -222086.7180 154.8738 -3040.7438 -2596.5494 921491.4634 -3040.7438 -2596.5494 ENERGY: 198 21224.0061 18800.3005 5711.3574 186.3640 -333385.4997 21161.1534 0.0000 0.0000 43911.2864 -222391.0321 159.7372 -266302.3184 -222090.4392 159.7372 -4381.6809 -2646.7679 921491.4634 -4381.6809 -2646.7679 ENERGY: 199 20113.4047 18634.4039 5710.3429 188.2374 -334151.8586 21182.1777 0.0000 0.0000 45722.9589 -222600.3330 166.3276 -268323.2920 -222093.2751 166.3276 -5152.2285 -2691.5412 921491.4634 -5152.2285 -2691.5412 LDB: ============= START OF LOAD BALANCING ============== 98.347 LDB: Largest compute 200 load 0.425939 is 1.2% of average load 36.634221 LDB: Average compute 0.051333 is 0.1% of average load 36.634221 LDB: TIME 98.349 LOAD: AVG 36.6342 MAX 37.7136 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.43 MB LDB: TIME 98.3511 LOAD: AVG 36.6342 MAX 37.5239 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.43 MB LDB: ============== END OF LOAD BALANCING =============== 98.353 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.3561 Info: Initial time: 4 CPUs 0.471538 s/step 5.45762 days/ns 3221.46 MB memory TIMING: 200 CPU: 95.5768, 0.471105/step Wall: 95.5768, 0.471105/step, 0.0392587 hours remaining, 3221.464844 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: 200 21073.6836 18595.6349 5711.8747 190.0258 -334670.2811 21209.9248 0.0000 0.0000 45319.1601 -222569.9772 164.8586 -267889.1373 -222114.5245 164.8586 -5241.8525 -2703.6813 921491.4634 -5241.8525 -2703.6813 ENERGY: 201 23380.1029 18674.3333 5716.2802 191.4188 -334751.7131 21239.1341 0.0000 0.0000 43222.4694 -222327.9743 157.2315 -265550.4437 -222100.1079 157.2315 -4546.2004 -2661.1901 921491.4634 -4546.2004 -2661.1901 ENERGY: 202 23622.8116 18850.8451 5722.5980 192.1474 -334305.3007 21243.2752 0.0000 0.0000 42432.5587 -222241.0648 154.3580 -264673.6235 -222096.8291 154.3580 -3005.0518 -2588.0014 921491.4634 -3005.0518 -2588.0014 ENERGY: 203 20743.8944 19130.0392 5729.2400 192.0764 -333501.9374 21215.8254 0.0000 0.0000 44059.6986 -222431.1635 160.2771 -266490.8621 -222093.6428 160.2771 -1046.8258 -2512.4435 921491.4634 -1046.8258 -2512.4435 ENERGY: 204 17862.6124 19486.9558 5734.1463 191.2124 -332722.2202 21188.8403 0.0000 0.0000 45629.4720 -222628.9811 165.9875 -268258.4530 -222116.7003 165.9875 452.9932 -2462.2930 921491.4634 452.9932 -2462.2930 ENERGY: 205 18189.0792 19868.9416 5735.7153 189.6741 -332398.2554 21197.9186 0.0000 0.0000 44690.7149 -222526.2118 162.5725 -267216.9267 -222099.8061 162.5725 731.8534 -2447.6354 921491.4634 731.8534 -2447.6354 ENERGY: 206 20668.8903 20170.9988 5732.9811 187.6404 -332716.3437 21241.8391 0.0000 0.0000 42439.0584 -222274.9357 154.3816 -264713.9941 -222100.3398 154.3816 -230.6570 -2488.2938 921491.4634 -230.6570 -2488.2938 ENERGY: 207 21693.8033 20338.2892 5726.5434 185.3060 -333603.9794 21289.9001 0.0000 0.0000 42143.6913 -222226.4460 153.3072 -264370.1373 -222103.0933 153.3072 -1896.3479 -2585.9683 921491.4634 -1896.3479 -2585.9683 ENERGY: 208 20293.2703 20371.8904 5718.1572 182.8654 -334789.2378 21322.2410 0.0000 0.0000 44428.6270 -222472.1865 161.6191 -266900.8135 -222122.6313 161.6191 -3669.0643 -2719.7952 921491.4634 -3669.0643 -2719.7952 ENERGY: 209 19428.8171 20325.0059 5710.3389 180.5135 -335910.2413 21349.5044 0.0000 0.0000 46273.6801 -222642.3814 168.3309 -268916.0615 -222106.7899 168.3309 -5197.7274 -2836.6306 921491.4634 -5197.7274 -2836.6306 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 21385.1734 20194.2569 5705.3139 178.4614 -336615.7766 21385.1095 0.0000 0.0000 45251.4334 -222516.0281 164.6123 -267767.4615 -222108.2015 164.6123 -6091.3662 -2896.2627 921491.4634 -6091.3662 -2896.2627 ENERGY: 211 24099.1928 19985.8632 5704.9373 176.9105 -336667.8925 21415.1476 0.0000 0.0000 43031.7284 -222254.1127 156.5376 -265285.8412 -222106.8540 156.5376 -5900.2977 -2885.1010 921491.4634 -5900.2977 -2885.1010 ENERGY: 212 23739.2709 19730.8222 5710.0295 176.0352 -336013.6223 21412.5982 0.0000 0.0000 42995.1638 -222249.7025 156.4046 -265244.8663 -222104.2317 156.4046 -4424.1001 -2820.3210 921491.4634 -4424.1001 -2820.3210 ENERGY: 213 20150.2159 19524.5248 5720.1722 175.9508 -334874.6440 21380.5551 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 19421.7447 5733.3059 176.6827 -333645.3933 21358.4485 0.0000 0.0000 46958.4703 -222681.1884 170.8220 -269639.6586 -222093.7406 170.8220 -143.6685 -2626.0578 921491.4634 -143.6685 -2626.0578 ENERGY: 215 18210.5056 19441.9742 5746.5772 178.1492 -332787.3320 21379.5596 0.0000 0.0000 45302.6745 -222527.8915 164.7987 -267830.5661 -222091.0446 164.7987 784.0014 -2554.0368 921491.4634 784.0014 -2554.0368 ENERGY: 216 20973.4718 19522.5061 5756.9571 180.1770 -332560.1060 21436.4835 0.0000 0.0000 42442.1787 -222248.3317 154.3930 -264690.5105 -222073.6155 154.3930 420.9901 -2541.5428 921491.4634 420.9901 -2541.5428 ENERGY: 217 21778.3868 19581.4819 5762.2416 182.5517 -333010.6757 21497.2705 0.0000 0.0000 41983.6751 -222225.0682 152.7251 -264208.7433 -222064.4464 152.7251 -882.1699 -2598.7243 921491.4634 -882.1699 -2598.7243 ENERGY: 218 20165.9157 19540.0890 5761.2415 184.9927 -333856.1147 21546.6560 0.0000 0.0000 44178.6837 -222478.5360 160.7099 -266657.2197 -222068.8154 160.7099 -2628.0652 -2703.9746 921491.4634 -2628.0652 -2703.9746 ENERGY: 219 19429.8640 19413.3931 5754.3577 187.2447 -334778.0708 21596.8808 0.0000 0.0000 45751.9298 -222644.4007 166.4329 -268396.3305 -222073.1719 166.4329 -4457.7332 -2810.5237 921491.4634 -4457.7332 -2810.5237 TIMING: 220 CPU: 104.99, 0.470674/step Wall: 104.99, 0.470674/step, 0.036608 hours remaining, 3221.464844 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: 220 21580.9145 19260.1136 5743.1672 189.1021 -335473.8430 21655.3184 0.0000 0.0000 44539.5739 -222505.6534 162.0227 -267045.2273 -222092.6287 162.0227 -5898.3511 -2876.6576 921491.4634 -5898.3511 -2876.6576 ENERGY: 221 24234.7391 19146.8279 5730.1601 190.4777 -335718.7273 21699.4244 0.0000 0.0000 42467.0189 -222250.0792 154.4833 -264717.0980 -222077.7834 154.4833 -6342.7096 -2884.3551 921491.4634 -6342.7096 -2884.3551 ENERGY: 222 23735.1223 19085.7309 5717.7679 191.2894 -335388.9913 21700.3077 0.0000 0.0000 42702.0390 -222256.7342 155.3383 -264958.7732 -222075.6637 155.3383 -5368.7278 -2838.7016 921491.4634 -5368.7278 -2838.7016 ENERGY: 223 20286.4335 19110.8427 5708.3528 191.5579 -334633.3913 21665.5242 0.0000 0.0000 45168.7533 -222501.9268 164.3115 -267670.6802 -222072.2456 164.3115 -3322.8075 -2753.9474 921491.4634 -3322.8075 -2753.9474 ENERGY: 224 17721.9818 19276.3018 5703.4615 191.3517 -333831.1559 21637.4893 0.0000 0.0000 46650.8782 -222649.6915 169.7031 -269300.5697 -222098.2845 169.7031 -1151.0969 -2650.6854 921491.4634 -1151.0969 -2650.6854 ENERGY: 225 18451.5609 19639.7350 5703.5482 190.8347 -333424.4648 21647.4588 0.0000 0.0000 45301.5805 -222489.7467 164.7947 -267791.3272 -222079.9378 164.7947 226.2573 -2563.9720 921491.4634 226.2573 -2563.9720 ENERGY: 226 20569.7733 20147.6376 5707.2430 190.0457 -333606.5695 21686.9380 0.0000 0.0000 43034.1678 -222270.7642 156.5465 -265304.9319 -222078.6802 156.5465 530.9032 -2526.3323 921491.4634 530.9032 -2526.3323 ENERGY: 227 21011.1676 20670.4533 5712.3895 189.0770 -334317.7220 21728.2283 0.0000 0.0000 42721.7945 -222284.6118 155.4101 -265006.4063 -222080.2096 155.4101 -104.6489 -2553.6074 921491.4634 -104.6489 -2553.6074 ENERGY: 228 19866.2928 21035.8345 5716.6482 188.0081 -335312.4268 21761.2923 0.0000 0.0000 44242.5386 -222501.8124 160.9422 -266744.3510 -222102.7893 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 44976.5836 -222573.8592 163.6124 -267550.4428 -222086.0491 163.6124 -3234.4608 -2710.7215 921491.4634 -3234.4608 -2710.7215 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 21999.2456 20926.2537 5717.1889 185.9786 -336838.6564 21834.6450 0.0000 0.0000 43751.0551 -222424.2895 159.1543 -266175.3446 -222088.6910 159.1543 -4902.3780 -2766.0558 921491.4634 -4902.3780 -2766.0558 ENERGY: 231 23806.6618 20470.3272 5713.0793 184.9073 -336794.0751 21849.7233 0.0000 0.0000 42506.4015 -222262.9748 154.6266 -264769.3763 -222089.4823 154.6266 -5730.6842 -2773.7616 921491.4634 -5730.6842 -2773.7616 ENERGY: 232 22812.6530 19886.6600 5707.7133 183.7520 -336072.1014 21820.0135 0.0000 0.0000 43315.5694 -222345.7402 157.5701 -265661.3097 -222098.2755 157.5701 -5301.5937 -2731.4986 921491.4634 -5301.5937 -2731.4986 ENERGY: 233 20035.6403 19318.2041 5703.4910 182.6157 -334889.2829 21760.7375 0.0000 0.0000 45350.0989 -222538.4954 164.9712 -267888.5943 -222089.6823 164.9712 -3899.2117 -2646.7387 921491.4634 -3899.2117 -2646.7387 ENERGY: 234 18553.6066 18856.0073 5702.3325 181.3395 -333642.4871 21712.9298 0.0000 0.0000 46049.0874 -222587.1840 167.5139 -268636.2714 -222086.3331 167.5139 -2187.7193 -2534.9737 921491.4634 -2187.7193 -2534.9737 ENERGY: 235 19419.0966 18603.4159 5705.8180 179.9133 -332789.1749 21702.6095 0.0000 0.0000 44750.4958 -222427.8258 162.7900 -267178.3216 -222083.1204 162.7900 -820.1737 -2429.4349 921491.4634 -820.1737 -2429.4349 ENERGY: 236 20566.0778 18629.0999 5714.2865 178.3391 -332585.8846 21721.5011 0.0000 0.0000 43477.4014 -222299.1788 158.1588 -265776.5802 -222073.0119 158.1588 -108.6483 -2371.7044 921491.4634 -108.6483 -2371.7044 ENERGY: 237 20196.0058 18940.2030 5726.8243 176.7459 -333068.3185 21749.0155 0.0000 0.0000 43898.3781 -222381.1460 159.6902 -266279.5241 -222063.3606 159.6902 -172.1589 -2373.2012 921491.4634 -172.1589 -2373.2012 ENERGY: 238 19419.4413 19404.0883 5740.6977 175.0128 -333964.3151 21778.9042 0.0000 0.0000 44901.2438 -222544.9271 163.3384 -267446.1708 -222065.9778 163.3384 -987.6014 -2425.5310 921491.4634 -987.6014 -2425.5310 ENERGY: 239 20428.8616 19846.5440 5752.8836 173.1946 -334966.8377 21816.7508 0.0000 0.0000 44416.4634 -222532.1398 161.5749 -266948.6032 -222068.9826 161.5749 -2385.1782 -2499.0797 921491.4634 -2385.1782 -2499.0797 TIMING: 240 CPU: 114.393, 0.470159/step Wall: 114.393, 0.470159/step, 0.0339559 hours remaining, 3221.464844 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: 240 22861.0421 20119.9136 5760.6909 171.4213 -335766.3624 21854.4252 0.0000 0.0000 42641.4776 -222357.3919 155.1180 -264998.8694 -222074.0952 155.1180 -3844.9085 -2568.3896 921491.4634 -3844.9085 -2568.3896 ENERGY: 241 23920.0053 20195.4874 5762.7124 169.9827 -336129.3251 21865.1031 0.0000 0.0000 41957.8936 -222258.1406 152.6313 -264216.0342 -222063.9158 152.6313 -4724.4492 -2616.3454 921491.4634 -4724.4492 -2616.3454 ENERGY: 242 22110.7715 20111.8210 5758.5347 169.0441 -335904.8195 21831.0566 0.0000 0.0000 43526.8721 -222396.7195 158.3388 -265923.5915 -222063.5735 158.3388 -4623.1689 -2633.0914 921491.4634 -4623.1689 -2633.0914 ENERGY: 243 19462.3619 19969.6447 5749.3614 168.8705 -335233.7068 21770.4747 0.0000 0.0000 45537.0691 -222575.9245 165.6513 -268112.9936 -222061.6673 165.6513 -3760.4505 -2614.6993 921491.4634 -3760.4505 -2614.6993 ENERGY: 244 18822.2464 19849.3936 5737.4544 169.6534 -334482.6009 21720.5675 0.0000 0.0000 45629.1663 -222554.1193 165.9864 -268183.2856 -222078.7769 165.9864 -2667.7298 -2573.2150 921491.4634 -2667.7298 -2573.2150 ENERGY: 245 20148.2369 19811.7601 5725.7784 171.4559 -334087.5946 21701.2469 0.0000 0.0000 44168.5248 -222360.5915 160.6730 -266529.1164 -222068.6364 160.6730 -1771.6901 -2533.5455 921491.4634 -1771.6901 -2533.5455 ENERGY: 246 20878.5481 19853.7026 5716.8932 174.1558 -334213.1205 21705.0849 0.0000 0.0000 43600.4182 -222284.3176 158.6063 -265884.7359 -222067.4294 158.6063 -1173.7930 -2523.3912 921491.4634 -1173.7930 -2523.3912 ENERGY: 247 19868.5286 19979.6441 5712.7400 177.5412 -334802.1841 21719.8453 0.0000 0.0000 44912.1913 -222431.6935 163.3782 -267343.8848 -222068.1392 163.3782 -983.0000 -2552.5931 921491.4634 -983.0000 -2552.5931 ENERGY: 248 19035.4925 20164.4297 5713.8450 181.3144 -335623.1352 21746.4309 0.0000 0.0000 46185.9363 -222595.6865 168.0117 -268781.6227 -222090.3127 168.0117 -1359.1247 -2608.3067 921491.4634 -1359.1247 -2608.3067 ENERGY: 249 20484.3305 20353.6194 5719.1623 185.0800 -336433.0065 21788.9032 0.0000 0.0000 45370.8152 -222531.0959 165.0466 -267901.9111 -222082.9711 165.0466 -2308.0287 -2671.2386 921491.4634 -2308.0287 -2671.2386 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 23155.2057 20422.5256 5726.1009 188.5682 -336907.4407 21832.9287 0.0000 0.0000 43252.1659 -222329.9457 157.3395 -265582.1116 -222084.2878 157.3395 -3365.2096 -2722.3880 921491.4634 -3365.2096 -2722.3880 ENERGY: 251 24002.1398 20302.5995 5731.6573 191.5295 -336816.8445 21849.8671 0.0000 0.0000 42475.2393 -222263.8121 154.5132 -264739.0514 -222084.8989 154.5132 -3958.0340 -2753.0724 921491.4634 -3958.0340 -2753.0724 ENERGY: 252 21994.9041 20013.1597 5733.2541 193.8023 -336093.2673 21826.9294 0.0000 0.0000 43905.3722 -222425.8455 159.7157 -266331.2177 -222091.3304 159.7157 -3843.4682 -2758.0339 921491.4634 -3843.4682 -2758.0339 ENERGY: 253 19499.8637 19667.1120 5729.5496 195.2411 -334977.1803 21784.0535 0.0000 0.0000 45520.0193 -222581.3411 165.5893 -268101.3604 -222082.7204 165.5893 -3300.1273 -2735.8132 921491.4634 -3300.1273 -2735.8132 ENERGY: 254 19073.0882 19348.2294 5720.5008 195.9622 -333839.8795 21752.6522 0.0000 0.0000 45220.9196 -222528.5270 164.5013 -267749.4466 -222080.4685 164.5013 -2707.1337 -2696.1701 921491.4634 -2707.1337 -2696.1701 ENERGY: 255 20324.2312 19109.4101 5707.6062 196.0620 -333099.9230 21746.1514 0.0000 0.0000 43667.4212 -222349.0409 158.8501 -266016.4621 -222078.3974 158.8501 -2282.5425 -2662.7814 921491.4634 -2282.5425 -2662.7814 ENERGY: 256 20899.4410 18950.9578 5693.4518 195.6570 -332975.5971 21757.6846 0.0000 0.0000 43181.1613 -222297.2437 157.0812 -265478.4050 -222071.2739 157.0812 -2042.2409 -2664.5199 921491.4634 -2042.2409 -2664.5199 ENERGY: 257 20029.5653 18878.1873 5681.1759 194.7976 -333481.0037 21780.2418 0.0000 0.0000 44488.5470 -222428.4890 161.8371 -266917.0359 -222060.1683 161.8371 -2035.5363 -2692.1442 921491.4634 -2035.5363 -2692.1442 ENERGY: 258 19453.5867 18882.0667 5673.2911 193.6684 -334373.1543 21817.5076 0.0000 0.0000 45796.2579 -222556.7761 166.5942 -268353.0340 -222062.0607 166.5942 -2331.2328 -2737.1920 921491.4634 -2331.2328 -2737.1920 ENERGY: 259 20717.7708 18984.1030 5671.3007 192.3773 -335369.5276 21871.0064 0.0000 0.0000 45431.1555 -222501.8138 165.2661 -267932.9693 -222063.7305 165.2661 -2890.3671 -2780.4961 921491.4634 -2890.3671 -2780.4961 TIMING: 260 CPU: 123.786, 0.469639/step Wall: 123.786, 0.469639/step, 0.0313093 hours remaining, 3221.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 22744.9542 19188.2463 5675.1875 191.0393 -336169.7726 21924.7892 0.0000 0.0000 44083.4306 -222362.1255 160.3634 -266445.5561 -222069.6811 160.3634 -3407.4793 -2810.9878 921491.4634 -3407.4793 -2810.9878 ENERGY: 261 23215.5572 19485.4656 5683.6413 189.7700 -336523.9798 21953.3900 0.0000 0.0000 43676.0234 -222320.1322 158.8814 -265996.1556 -222052.8235 158.8814 -3555.3695 -2822.8648 921491.4634 -3555.3695 -2822.8648 ENERGY: 262 21606.2723 19814.6779 5694.0656 188.7122 -336291.7857 21947.6072 0.0000 0.0000 44601.6346 -222438.8159 162.2485 -267040.4505 -222052.4322 162.2485 -3214.7560 -2810.4637 921491.4634 -3214.7560 -2810.4637 ENERGY: 263 19781.1228 20140.5624 5703.8103 187.9445 -335614.9711 21924.4738 0.0000 0.0000 45349.7771 -222527.2803 164.9700 -267877.0573 -222051.1546 164.9700 -2647.8115 -2773.3903 921491.4634 -2647.8115 -2773.3903 ENERGY: 264 19385.2260 20436.4307 5710.6950 187.5052 -334855.9510 21907.7771 0.0000 0.0000 44751.4783 -222476.8387 162.7936 -267228.3170 -222069.1982 162.7936 -2191.1927 -2723.5294 921491.4634 -2191.1927 -2723.5294 ENERGY: 265 19946.8416 20681.9927 5713.6241 187.4392 -334395.6631 21906.0162 0.0000 0.0000 43607.6373 -222352.1119 158.6326 -265959.7493 -222054.3370 158.6326 -2038.0573 -2683.6035 921491.4634 -2038.0573 -2683.6035 ENERGY: 266 20048.7899 20788.8701 5712.1327 187.6137 -334399.4575 21914.4803 0.0000 0.0000 43399.3796 -222348.1911 157.8750 -265747.5707 -222054.3633 157.8750 -2130.7241 -2664.5956 921491.4634 -2130.7241 -2664.5956 ENERGY: 267 19648.0905 20691.2679 5707.0583 187.8501 -334831.4853 21930.8373 0.0000 0.0000 44220.2168 -222446.1644 160.8610 -266666.3813 -222055.6583 160.8610 -2435.4235 -2662.6783 921491.4634 -2435.4235 -2662.6783 ENERGY: 268 19962.9160 20375.7515 5700.1930 187.9286 -335513.7445 21959.1256 0.0000 0.0000 44823.5377 -222504.2921 163.0557 -267327.8298 -222075.9872 163.0557 -2903.2125 -2658.6181 921491.4634 -2903.2125 -2658.6181 ENERGY: 269 21396.7813 19927.1701 5694.0390 187.7639 -336221.0656 21997.2159 0.0000 0.0000 44586.5099 -222431.5855 162.1935 -267018.0954 -222066.1970 162.1935 -3401.4129 -2647.2950 921491.4634 -3401.4129 -2647.2950 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 19450.9166 5690.3173 187.1618 -336650.6769 22028.8069 0.0000 0.0000 44308.0076 -222365.2735 161.1804 -266673.2811 -222067.0431 161.1804 -3583.3634 -2617.7583 921491.4634 -3583.3634 -2617.7583 ENERGY: 271 22345.5822 19078.8064 5690.0209 186.1610 -336571.7886 22035.2499 0.0000 0.0000 44829.4474 -222406.5209 163.0772 -267235.9682 -222066.8383 163.0772 -3261.2174 -2569.2622 921491.4634 -3261.2174 -2569.2622 ENERGY: 272 21021.5583 18896.0660 5692.8269 184.9335 -335921.4611 22015.0578 0.0000 0.0000 45607.7077 -222503.3109 165.9083 -268111.0186 -222081.1571 165.9083 -2551.9684 -2501.8805 921491.4634 -2551.9684 -2501.8805 ENERGY: 273 20123.2136 18932.9079 5697.5118 183.8526 -334925.7009 21985.5294 0.0000 0.0000 45502.7161 -222499.9695 165.5264 -268002.6856 -222069.0458 165.5264 -1837.1976 -2434.6760 921491.4634 -1837.1976 -2434.6760 ENERGY: 274 20074.7417 19121.4861 5701.6806 183.0070 -333931.6255 21965.2975 0.0000 0.0000 44478.5176 -222406.8951 161.8006 -266885.4126 -222066.8027 161.8006 -1366.5214 -2384.6635 921491.4634 -1366.5214 -2384.6635 ENERGY: 275 20005.4317 19374.0680 5703.3424 182.5376 -333318.5602 21960.8298 0.0000 0.0000 43741.9683 -222350.3823 159.1213 -266092.3507 -222065.7691 159.1213 -1269.7932 -2374.8869 921491.4634 -1269.7932 -2374.8869 ENERGY: 276 19401.8501 19594.7508 5701.2547 182.4904 -333292.1279 21971.0408 0.0000 0.0000 44028.5272 -222412.2139 160.1637 -266440.7411 -222072.9393 160.1637 -1580.1301 -2417.6041 921491.4634 -1580.1301 -2417.6041 ENERGY: 277 19149.2972 19724.7161 5695.5210 182.9396 -333864.3452 21997.2385 0.0000 0.0000 44632.8112 -222481.8216 162.3619 -267114.6328 -222061.0986 162.3619 -2311.7546 -2498.0545 921491.4634 -2311.7546 -2498.0545 ENERGY: 278 20199.4577 19713.7761 5686.9122 183.6585 -334821.1002 22041.3357 0.0000 0.0000 44532.2540 -222463.7060 161.9961 -266995.9600 -222063.4129 161.9961 -3254.8157 -2593.7697 921491.4634 -3254.8157 -2593.7697 ENERGY: 279 21984.3649 19593.9432 5677.5176 184.5187 -335888.5799 22096.4197 0.0000 0.0000 43975.0880 -222376.7277 159.9693 -266351.8158 -222065.2022 159.9693 -4044.3213 -2682.8390 921491.4634 -4044.3213 -2682.8390 TIMING: 280 CPU: 133.166, 0.468991/step Wall: 133.166, 0.468991/step, 0.0286606 hours remaining, 3221.769531 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 19458.4368 5670.0026 185.3899 -336752.6631 22145.1353 0.0000 0.0000 44066.7339 -222367.6417 160.3027 -266434.3756 -222073.4245 160.3027 -4286.3893 -2748.0547 921491.4634 -4286.3893 -2748.0547 ENERGY: 281 22172.5957 19445.1185 5667.0588 186.2206 -337154.6801 22172.1190 0.0000 0.0000 45063.2424 -222448.3251 163.9277 -267511.5675 -222064.8517 163.9277 -3881.2951 -2782.5902 921491.4634 -3881.2951 -2782.5902 ENERGY: 282 20943.7897 19615.5381 5669.9796 186.8360 -336942.5033 22176.7653 0.0000 0.0000 45823.3371 -222526.2576 166.6927 -268349.5946 -222063.3314 166.6927 -2992.3271 -2779.3668 921491.4634 -2992.3271 -2779.3668 ENERGY: 283 20432.1061 19966.6616 5678.8137 187.1634 -336251.9200 22171.0647 0.0000 0.0000 45328.8520 -222487.2585 164.8939 -267816.1105 -222060.8458 164.8939 -2008.7736 -2748.2306 921491.4634 -2008.7736 -2748.2306 ENERGY: 284 20506.3999 20401.8823 5692.0830 187.1346 -335412.6299 22166.2908 0.0000 0.0000 44071.4481 -222387.3912 160.3198 -266458.8393 -222061.5538 160.3198 -1267.2791 -2712.3902 921491.4634 -1267.2791 -2712.3902 ENERGY: 285 20203.3287 20789.9629 5707.3564 186.7145 -334827.1965 22167.0164 0.0000 0.0000 43418.2632 -222354.5543 157.9437 -265772.8175 -222053.5964 157.9437 -1010.8438 -2700.0820 921491.4634 -1010.8438 -2700.0820 ENERGY: 286 19396.6309 20966.5622 5721.5031 185.8229 -334658.1147 22176.6862 0.0000 0.0000 43785.6883 -222425.2210 159.2803 -266210.9093 -222054.0580 159.2803 -1306.7503 -2717.2847 921491.4634 -1306.7503 -2717.2847 ENERGY: 287 19176.1191 20856.7822 5731.9346 184.4714 -334918.1478 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 20263.2089 20475.2850 5736.9557 182.7335 -335468.3145 22237.9036 0.0000 0.0000 44116.9905 -222455.2373 160.4855 -266572.2279 -222066.9051 160.4855 -3310.5879 -2790.1554 921491.4634 -3310.5879 -2790.1554 ENERGY: 289 21886.4834 19928.6977 5736.1905 180.7560 -336126.9118 22279.0689 0.0000 0.0000 43733.4514 -222382.2639 159.0903 -266115.7154 -222062.2722 159.0903 -4368.9814 -2809.8749 921491.4634 -4368.9814 -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 19325.5264 5730.3279 178.6973 -336571.4570 22308.2173 0.0000 0.0000 44027.4237 -222385.2801 160.1597 -266412.7037 -222063.4682 160.1597 -4815.3286 -2796.0390 921491.4634 -4815.3286 -2796.0390 ENERGY: 291 22115.7701 18802.2908 5721.4122 176.7646 -336554.3554 22315.5629 0.0000 0.0000 44963.0867 -222459.4681 163.5634 -267422.5548 -222063.1772 163.5634 -4450.6673 -2738.1108 921491.4634 -4450.6673 -2738.1108 ENERGY: 292 21262.5909 18472.4015 5712.2431 175.1751 -335987.2698 22302.8783 0.0000 0.0000 45560.3454 -222501.6355 165.7360 -268061.9809 -222072.5161 165.7360 -3435.4155 -2639.3512 921491.4634 -3435.4155 -2639.3512 ENERGY: 293 20783.4662 18411.7342 5705.7252 174.1484 -335092.9705 22279.1180 0.0000 0.0000 45283.4160 -222455.3625 164.7286 -267738.7785 -222061.5454 164.7286 -2166.7336 -2517.2544 921491.4634 -2166.7336 -2517.2544 ENERGY: 294 20398.6129 18589.6437 5703.5791 173.8101 -334179.1787 22254.0798 0.0000 0.0000 44662.2338 -222397.2193 162.4689 -267059.4531 -222058.8851 162.4689 -1006.6042 -2405.5593 921491.4634 -1006.6042 -2405.5593 ENERGY: 295 19706.6742 18924.3584 5706.2255 174.2141 -333602.5016 22236.6567 0.0000 0.0000 44449.5913 -222404.7814 161.6954 -266854.3727 -222057.5861 161.6954 -311.5567 -2335.1539 921491.4634 -311.5567 -2335.1539 ENERGY: 296 19122.8991 19301.4534 5712.5929 175.3096 -333576.4727 22236.1188 0.0000 0.0000 44573.6030 -222454.4959 162.1465 -267028.0989 -222067.3938 162.1465 -347.2084 -2322.9740 921491.4634 -347.2084 -2322.9740 ENERGY: 297 19439.7490 19641.8019 5720.7182 176.9777 -334148.9755 22258.2524 0.0000 0.0000 44466.2678 -222445.2085 161.7561 -266911.4764 -222050.8186 161.7561 -1189.5388 -2359.0876 921491.4634 -1189.5388 -2359.0876 ENERGY: 298 20578.5047 19886.6667 5727.8935 178.9488 -335137.5240 22299.1409 0.0000 0.0000 44067.5344 -222398.8350 160.3056 -266466.3694 -222053.6274 160.3056 -2519.0814 -2427.9310 921491.4634 -2519.0814 -2427.9310 ENERGY: 299 21598.9655 20050.9663 5731.9441 180.9390 -336266.8204 22346.0656 0.0000 0.0000 43977.6323 -222380.3077 159.9785 -266357.9400 -222056.3727 159.9785 -3820.1264 -2506.2688 921491.4634 -3820.1264 -2506.2688 LDB: ============= START OF LOAD BALANCING ============== 145.342 LDB: Largest compute 200 load 0.521497 is 1.1% of average load 45.776142 LDB: Average compute 0.064143 is 0.1% of average load 45.776142 LDB: TIME 145.344 LOAD: AVG 45.7761 MAX 46.9779 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.97 MB LDB: TIME 145.344 LOAD: AVG 45.7761 MAX 46.9779 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3221.97 MB LDB: TIME 145.36 LOAD: AVG 45.7761 MAX 46.2989 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3221.97 MB LDB: ============== END OF LOAD BALANCING =============== 145.361 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 145.362 Info: Initial time: 4 CPUs 0.469577 s/step 5.43492 days/ns 3221.97 MB memory TIMING: 300 CPU: 142.555, 0.469468/step Wall: 142.555, 0.469468/step, 0.0260815 hours remaining, 3221.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 21869.9881 20174.1891 5731.6695 182.6816 -337209.9031 22385.4779 0.0000 0.0000 44423.7998 -222442.0972 161.6016 -266865.8970 -222076.5868 161.6016 -4600.9409 -2563.6020 921491.4634 -4600.9409 -2563.6020 ENERGY: 301 21754.7697 20299.7854 5727.3852 184.0330 -337665.1000 22409.6625 0.0000 0.0000 44817.7468 -222471.7173 163.0346 -267289.4641 -222059.2467 163.0346 -4657.8464 -2584.2294 921491.4634 -4657.8464 -2584.2294 ENERGY: 302 21723.0647 20395.7909 5720.2599 184.8676 -337483.0151 22416.9291 0.0000 0.0000 44599.2670 -222442.8359 162.2399 -267042.1029 -222057.3398 162.2399 -3958.8649 -2554.2737 921491.4634 -3958.8649 -2554.2737 ENERGY: 303 21512.5328 20430.0802 5712.5286 185.2198 -336784.9549 22409.2047 0.0000 0.0000 44154.6910 -222380.6978 160.6226 -266535.3888 -222054.2087 160.6226 -2717.2719 -2487.9823 921491.4634 -2717.2719 -2487.9823 ENERGY: 304 20579.5056 20379.6044 5706.6112 185.2163 -335895.7342 22392.3086 0.0000 0.0000 44259.5533 -222392.9349 161.0041 -266652.4882 -222063.7236 161.0041 -1310.8210 -2411.5372 921491.4634 -1310.8210 -2411.5372 ENERGY: 305 19294.2488 20267.1924 5704.5649 185.0761 -335184.3674 22377.9874 0.0000 0.0000 44903.5552 -222451.7425 163.3468 -267355.2978 -222049.0629 163.3468 -285.4666 -2359.8440 921491.4634 -285.4666 -2359.8440 ENERGY: 306 18813.6234 20091.4459 5706.8791 184.8700 -334861.4711 22380.1168 0.0000 0.0000 45195.6071 -222488.9287 164.4092 -267684.5358 -222048.9452 164.4092 -34.4476 -2342.9901 921491.4634 -34.4476 -2342.9901 ENERGY: 307 19699.8291 19880.2868 5712.8835 184.6555 -334994.2776 22404.6077 0.0000 0.0000 44676.1363 -222435.8788 162.5195 -267112.0151 -222050.4563 162.5195 -686.7126 -2362.0197 921491.4634 -686.7126 -2362.0197 ENERGY: 308 21066.5789 19666.1165 5720.7563 184.4262 -335495.7172 22443.3089 0.0000 0.0000 44039.4395 -222375.0909 160.2034 -266414.5304 -222060.2280 160.2034 -1960.6043 -2406.6007 921491.4634 -1960.6043 -2406.6007 ENERGY: 309 21696.0233 19507.1876 5728.2464 184.2113 -336171.4691 22480.8019 0.0000 0.0000 44190.3410 -222384.6576 160.7523 -266574.9986 -222050.0293 160.7523 -3383.0056 -2467.8900 921491.4634 -3383.0056 -2467.8900 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 19421.0236 5732.7586 183.9063 -336693.8604 22505.8454 0.0000 0.0000 44871.0069 -222470.5922 163.2284 -267341.5991 -222052.4937 163.2284 -4424.6315 -2515.2223 921491.4634 -4424.6315 -2515.2223 ENERGY: 311 21459.6722 19421.2606 5732.5580 183.4896 -336798.7860 22515.0558 0.0000 0.0000 44986.9609 -222499.7891 163.6502 -267486.7499 -222053.3066 163.6502 -4795.7695 -2523.0993 921491.4634 -4795.7695 -2523.0993 ENERGY: 312 21894.2738 19475.0867 5727.0397 182.9545 -336390.8674 22507.7147 0.0000 0.0000 44171.5549 -222432.2430 160.6840 -266603.7979 -222064.5092 160.6840 -4390.5735 -2479.7747 921491.4634 -4390.5735 -2479.7747 ENERGY: 313 21935.6983 19529.7471 5717.1322 182.3602 -335633.4772 22483.0128 0.0000 0.0000 43439.9889 -222345.5377 158.0227 -265785.5265 -222050.9853 158.0227 -3324.4414 -2406.1160 921491.4634 -3324.4414 -2406.1160 ENERGY: 314 20774.0371 19507.1857 5704.6248 181.6523 -334801.1003 22445.5162 0.0000 0.0000 43813.5137 -222374.5705 159.3815 -266188.0841 -222048.2691 159.3815 -1862.2382 -2326.9767 921491.4634 -1862.2382 -2326.9767 ENERGY: 315 19161.1202 19408.2597 5692.2116 180.8666 -334233.4701 22410.8356 0.0000 0.0000 44907.4428 -222472.7335 163.3609 -267380.1764 -222046.1397 163.3609 -549.3942 -2270.2360 921491.4634 -549.3942 -2270.2360 ENERGY: 316 18669.4292 19303.6209 5682.5271 180.0732 -334172.3643 22398.3987 0.0000 0.0000 45428.4347 -222509.8805 165.2562 -267938.3152 -222062.0709 165.2562 64.5861 -2251.8060 921491.4634 64.5861 -2251.8060 ENERGY: 317 19739.5967 19309.4454 5677.5265 179.4130 -334705.9337 22416.0667 0.0000 0.0000 44959.2153 -222424.6701 163.5493 -267383.8854 -222046.6268 163.5493 -296.1490 -2282.4175 921491.4634 -296.1490 -2282.4175 ENERGY: 318 21109.3876 19471.3045 5677.4840 178.9393 -335675.6976 22454.1807 0.0000 0.0000 44425.4199 -222358.9816 161.6075 -266784.4016 -222048.7804 161.6075 -1378.4201 -2356.1402 921491.4634 -1378.4201 -2356.1402 ENERGY: 319 21567.4384 19787.0344 5681.4413 178.7485 -336801.6068 22496.5472 0.0000 0.0000 44691.1808 -222399.2161 162.5742 -267090.3969 -222051.9249 162.5742 -2725.8799 -2457.2026 921491.4634 -2725.8799 -2457.2026 TIMING: 320 CPU: 151.785, 0.461463/step Wall: 151.785, 0.461463/step, 0.0230731 hours remaining, 3221.968750 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 21393.3836 20196.2691 5687.3971 178.9168 -337738.1159 22532.5473 0.0000 0.0000 45250.4877 -222499.1144 164.6088 -267749.6021 -222076.2070 164.6088 -3895.6023 -2553.5002 921491.4634 -3895.6023 -2553.5002 ENERGY: 321 21615.1673 20628.0218 5693.0806 179.5146 -338181.7102 22557.3344 0.0000 0.0000 45018.7805 -222489.8109 163.7660 -267508.5915 -222064.2787 163.7660 -4609.2359 -2621.5363 921491.4634 -4609.2359 -2621.5363 ENERGY: 322 22179.0069 20957.0457 5696.1855 180.4970 -337965.9627 22565.0701 0.0000 0.0000 43989.5239 -222398.6336 160.0218 -266388.1575 -222063.6576 160.0218 -4596.8829 -2640.5013 921491.4634 -4596.8829 -2640.5013 ENERGY: 323 21976.7004 21085.8079 5695.4506 181.8003 -337194.0741 22550.8101 0.0000 0.0000 43361.4903 -222342.0145 157.7372 -265703.5048 -222061.4464 157.7372 -3808.3605 -2616.6944 921491.4634 -3808.3605 -2616.6944 ENERGY: 324 20558.5067 20952.0212 5690.8582 183.3007 -336170.3970 22520.5739 0.0000 0.0000 43857.2501 -222407.8863 159.5406 -266265.1363 -222068.7482 159.5406 -2506.6899 -2573.6931 921491.4634 -2506.6899 -2573.6931 ENERGY: 325 19096.1751 20584.7376 5683.7433 184.8441 -335297.0508 22494.0542 0.0000 0.0000 44763.3955 -222490.1010 162.8369 -267253.4965 -222060.9512 162.8369 -1264.0245 -2529.6546 921491.4634 -1264.0245 -2529.6546 ENERGY: 326 18959.6361 20052.8002 5675.9627 186.2078 -334820.0100 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 19506.2792 5669.7116 187.2139 -334851.2526 22513.0143 0.0000 0.0000 44550.7426 -222403.5089 162.0634 -266954.2515 -222059.8760 162.0634 -657.4992 -2506.5014 921491.4634 -657.4992 -2506.5014 ENERGY: 328 20934.1979 19092.0090 5666.7484 187.7399 -335303.4706 22549.7451 0.0000 0.0000 44493.2357 -222379.7947 161.8542 -266873.0304 -222061.7257 161.8542 -1393.2039 -2547.3518 921491.4634 -1393.2039 -2547.3518 ENERGY: 329 21066.6664 18910.0875 5668.0553 187.7546 -335996.4123 22586.9564 0.0000 0.0000 45124.3167 -222452.5754 164.1499 -267576.8921 -222059.3365 164.1499 -2499.2291 -2610.9952 921491.4634 -2499.2291 -2610.9952 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 21142.6834 18933.5041 5673.1988 187.2569 -336566.3114 22617.7577 0.0000 0.0000 45495.0148 -222516.8956 165.4984 -268011.9104 -222062.1149 165.4984 -3602.9590 -2673.3213 921491.4634 -3602.9590 -2673.3213 ENERGY: 331 21864.6855 19091.0591 5680.9136 186.3262 -336735.1748 22637.2713 0.0000 0.0000 44806.2164 -222468.7028 162.9927 -267274.9192 -222063.3971 162.9927 -4373.7648 -2707.8811 921491.4634 -4373.7648 -2707.8811 ENERGY: 332 22513.8606 19292.8540 5689.3391 185.0893 -336383.5019 22636.4042 0.0000 0.0000 43697.6287 -222368.3260 158.9600 -266065.9547 -222061.8460 158.9600 -4514.5071 -2704.7031 921491.4634 -4514.5071 -2704.7031 ENERGY: 333 21854.9973 19482.7897 5696.6505 183.7309 -335681.4580 22608.9728 0.0000 0.0000 43501.2421 -222353.0747 158.2456 -265854.3168 -222052.0751 158.2456 -3943.3087 -2666.2162 921491.4634 -3943.3087 -2666.2162 ENERGY: 334 20023.4848 19603.2615 5701.0454 182.3864 -334880.5300 22564.8640 0.0000 0.0000 44357.3055 -222448.1824 161.3597 -266805.4879 -222049.6959 161.3597 -2855.3038 -2607.1878 921491.4634 -2855.3038 -2607.1878 ENERGY: 335 18726.9583 19647.0450 5701.6423 181.1975 -334325.9455 22528.7343 0.0000 0.0000 45026.6267 -222513.7413 163.7945 -267540.3681 -222047.5431 163.7945 -1753.1269 -2542.6965 921491.4634 -1753.1269 -2542.6965 ENERGY: 336 19127.9135 19639.0996 5698.6022 180.2744 -334271.7857 22519.6995 0.0000 0.0000 44649.6651 -222456.5315 162.4232 -267106.1966 -222055.6201 162.4232 -1093.5006 -2488.8703 921491.4634 -1093.5006 -2488.8703 ENERGY: 337 20420.1634 19649.7064 5693.3319 179.7347 -334824.3560 22536.4220 0.0000 0.0000 43995.6000 -222349.3976 160.0439 -266344.9976 -222040.1024 160.0439 -1064.7185 -2460.5860 921491.4634 -1064.7185 -2460.5860 ENERGY: 338 21007.5746 19722.4644 5687.5590 179.5437 -335808.8623 22564.1941 0.0000 0.0000 44285.9176 -222361.6088 161.1000 -266647.5264 -222041.5958 161.1000 -1500.9500 -2462.8577 921491.4634 -1500.9500 -2462.8577 ENERGY: 339 20742.6010 19892.4866 5683.2969 179.6501 -336924.5163 22593.0214 0.0000 0.0000 45359.3483 -222474.1119 165.0048 -267833.4602 -222043.8629 165.0048 -2199.9377 -2485.1216 921491.4634 -2199.9377 -2485.1216 TIMING: 340 CPU: 161.002, 0.460869/step Wall: 161.002, 0.460869/step, 0.020483 hours remaining, 3221.968750 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 20898.6068 20139.5373 5681.9995 179.9655 -337821.3683 22621.7133 0.0000 0.0000 45758.5733 -222540.9725 166.4571 -268299.5458 -222070.3953 166.4571 -2966.9711 -2503.9487 921491.4634 -2966.9711 -2503.9487 ENERGY: 341 22051.8628 20407.8963 5684.3134 180.4786 -338209.1666 22646.3195 0.0000 0.0000 44797.5822 -222440.7137 162.9613 -267238.2960 -222054.5348 162.9613 -3585.3816 -2498.5444 921491.4634 -3585.3816 -2498.5444 ENERGY: 342 22895.9214 20582.1011 5689.2420 181.0293 -337942.4473 22653.2567 0.0000 0.0000 43612.4992 -222328.3975 158.6503 -265940.8968 -222054.3602 158.6503 -3711.7548 -2460.9857 921491.4634 -3711.7548 -2460.9857 ENERGY: 343 21993.5594 20596.8906 5695.1198 181.5548 -337132.3416 22633.1269 0.0000 0.0000 43686.5578 -222345.5323 158.9197 -266032.0901 -222053.2448 158.9197 -3217.8264 -2399.3478 921491.4634 -3217.8264 -2399.3478 ENERGY: 344 19898.5078 20447.2066 5699.9573 182.0106 -336095.2674 22596.5924 0.0000 0.0000 44790.9367 -222480.0560 162.9371 -267270.9927 -222071.3579 162.9371 -2338.1162 -2329.7495 921491.4634 -2338.1162 -2329.7495 ENERGY: 345 18694.7358 20199.0881 5702.3270 182.4513 -335224.1272 22568.7532 0.0000 0.0000 45351.4662 -222525.3056 164.9762 -267876.7718 -222058.0556 164.9762 -1576.2392 -2261.7962 921491.4634 -1576.2392 -2261.7962 ENERGY: 346 19350.9890 19892.9541 5701.0894 182.7368 -334783.0719 22565.1332 0.0000 0.0000 44652.5020 -222437.6674 162.4335 -267090.1693 -222056.8257 162.4335 -1239.3024 -2211.7783 921491.4634 -1239.3024 -2211.7783 ENERGY: 347 20669.8295 19583.9409 5696.3949 182.8447 -334881.4383 22581.1977 0.0000 0.0000 43831.1328 -222336.0976 159.4456 -266167.2305 -222056.9475 159.4456 -1358.8148 -2194.9214 921491.4634 -1358.8148 -2194.9214 ENERGY: 348 21062.2471 19315.9902 5689.3479 182.7918 -335425.6665 22604.2196 0.0000 0.0000 44195.9877 -222375.0821 160.7729 -266571.0699 -222064.0949 160.7729 -1766.2768 -2218.9159 921491.4634 -1766.2768 -2218.9159 ENERGY: 349 20718.9515 19143.3230 5681.9008 182.6959 -336197.3780 22630.4370 0.0000 0.0000 45349.6296 -222490.4402 164.9695 -267840.0698 -222056.3111 164.9695 -2336.6409 -2270.6251 921491.4634 -2336.6409 -2270.6251 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 21009.3452 19066.8675 5675.7227 182.5405 -336836.8353 22661.9750 0.0000 0.0000 45710.0736 -222530.3108 166.2807 -268240.3843 -222058.0878 166.2807 -2896.5511 -2326.8869 921491.4634 -2896.5511 -2326.8869 ENERGY: 351 22235.3181 19085.8715 5672.3994 182.3761 -337072.3445 22693.2953 0.0000 0.0000 44770.4135 -222432.6706 162.8625 -267203.0841 -222058.6357 162.8625 -3254.0187 -2369.0509 921491.4634 -3254.0187 -2369.0509 ENERGY: 352 22912.9249 19180.1282 5672.7329 182.2243 -336794.7852 22708.6916 0.0000 0.0000 43795.3992 -222342.6841 159.3156 -266138.0833 -222059.3897 159.3156 -3190.0137 -2394.0290 921491.4634 -3190.0137 -2394.0290 ENERGY: 353 21825.9774 19344.0937 5676.6445 182.1014 -336147.6545 22699.4229 0.0000 0.0000 44043.1857 -222376.2291 160.2170 -266419.4147 -222047.6762 160.2170 -2709.1541 -2407.4664 921491.4634 -2709.1541 -2407.4664 ENERGY: 354 19814.0379 19544.5092 5682.7361 181.9868 -335375.1819 22676.8662 0.0000 0.0000 44983.0759 -222491.9699 163.6361 -267475.0457 -222046.2242 163.6361 -2040.9898 -2415.4742 921491.4634 -2040.9898 -2415.4742 ENERGY: 355 18879.8416 19773.7509 5689.2466 181.9196 -334823.9953 22664.4417 0.0000 0.0000 45120.2679 -222514.5270 164.1351 -267634.7950 -222044.8382 164.1351 -1600.3169 -2424.6827 921491.4634 -1600.3169 -2424.6827 ENERGY: 356 19622.4371 20015.8110 5694.4280 181.9402 -334758.7690 22674.4075 0.0000 0.0000 44153.0886 -222416.6566 160.6168 -266569.7451 -222053.0962 160.6168 -1622.0264 -2446.8267 921491.4634 -1622.0264 -2446.8267 ENERGY: 357 20687.2712 20255.1056 5697.1708 182.0215 -335288.0645 22700.2945 0.0000 0.0000 43438.0178 -222328.1831 158.0156 -265766.2009 -222042.2330 158.0156 -2061.3608 -2486.6663 921491.4634 -2061.3608 -2486.6663 ENERGY: 358 20785.4067 20424.8430 5696.9833 182.1295 -336225.9478 22730.2415 0.0000 0.0000 44019.5824 -222386.7616 160.1311 -266406.3440 -222043.9945 160.1311 -2636.8582 -2541.3594 921491.4634 -2636.8582 -2541.3594 ENERGY: 359 20493.6441 20484.4985 5694.4425 182.1894 -337270.5928 22762.0664 0.0000 0.0000 45152.8979 -222500.8540 164.2538 -267653.7519 -222046.1002 164.2538 -3161.2179 -2593.4282 921491.4634 -3161.2179 -2593.4282 TIMING: 360 CPU: 170.219, 0.460857/step Wall: 170.219, 0.460857/step, 0.0179222 hours remaining, 3221.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 21112.5813 20418.0334 5690.9152 182.1442 -338077.5506 22797.1674 0.0000 0.0000 45362.4569 -222514.2523 165.0162 -267876.7092 -222065.3876 165.0162 -3505.9504 -2622.8572 921491.4634 -3505.9504 -2622.8572 ENERGY: 361 22462.8275 20259.6925 5688.3192 181.9496 -338397.1523 22827.2218 0.0000 0.0000 44580.8521 -222396.2896 162.1729 -266977.1417 -222052.4540 162.1729 -3542.5442 -2618.5019 921491.4634 -3542.5442 -2618.5019 ENERGY: 362 22808.6001 20031.2789 5688.3204 181.6678 -338079.7608 22835.7523 0.0000 0.0000 44200.9553 -222333.1861 160.7909 -266534.1414 -222051.2756 160.7909 -3087.0695 -2583.1905 921491.4634 -3087.0695 -2583.1905 ENERGY: 363 21303.6018 19794.1186 5692.1162 181.3427 -337235.0085 22818.0649 0.0000 0.0000 45033.6629 -222412.1014 163.8201 -267445.7643 -222049.5299 163.8201 -2242.6817 -2529.7064 921491.4634 -2242.6817 -2529.7064 ENERGY: 364 19323.8974 19612.6012 5699.8913 181.0103 -336175.1992 22790.5190 0.0000 0.0000 46034.3490 -222532.9309 167.4603 -268567.2799 -222068.5914 167.4603 -1420.0424 -2476.3756 921491.4634 -1420.0424 -2476.3756 ENERGY: 365 18830.5840 19548.3418 5710.7559 180.6857 -335316.0963 22775.7828 0.0000 0.0000 45760.0889 -222509.8573 166.4626 -268269.9462 -222057.4399 166.4626 -1100.2606 -2433.4822 921491.4634 -1100.2606 -2433.4822 ENERGY: 366 19854.2639 19578.5647 5722.5903 180.3919 -334923.1924 22780.3500 0.0000 0.0000 44422.2472 -222384.7845 161.5959 -266807.0316 -222057.2773 161.5959 -1392.6926 -2417.6863 921491.4634 -1392.6926 -2417.6863 ENERGY: 367 20741.0598 19662.8834 5732.9484 180.1165 -335098.3154 22794.3492 0.0000 0.0000 43662.6186 -222324.3396 158.8326 -265986.9582 -222058.3709 158.8326 -2104.1274 -2437.9268 921491.4634 -2104.1274 -2437.9268 ENERGY: 368 20561.5938 19748.2120 5739.6691 179.8275 -335728.0875 22808.6650 0.0000 0.0000 44272.8409 -222417.2793 161.0524 -266690.1201 -222068.2912 161.0524 -2928.4888 -2487.3071 921491.4634 -2928.4888 -2487.3071 ENERGY: 369 20346.9679 19812.6207 5741.6370 179.5048 -336580.3310 22825.3356 0.0000 0.0000 45155.6311 -222518.6340 164.2638 -267674.2651 -222061.1001 164.2638 -3666.9892 -2542.4575 921491.4634 -3666.9892 -2542.4575 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 21302.3706 19815.7284 5738.6028 179.1429 -337296.0557 22846.3047 0.0000 0.0000 44920.4947 -222493.4116 163.4084 -267413.9063 -222062.2625 163.4084 -4081.4437 -2576.8190 921491.4634 -4081.4437 -2576.8190 ENERGY: 371 22799.2772 19758.4809 5731.5881 178.8004 -337606.4373 22861.3508 0.0000 0.0000 43904.8966 -222372.0433 159.7139 -266276.9399 -222061.9338 159.7139 -3956.1480 -2578.2818 921491.4634 -3956.1480 -2578.2818 ENERGY: 372 22964.3596 19665.2851 5722.4284 178.5955 -337391.7872 22854.0834 0.0000 0.0000 43672.6562 -222334.3791 158.8691 -266007.0352 -222060.3194 158.8691 -3189.3380 -2552.6173 921491.4634 -3189.3380 -2552.6173 ENERGY: 373 21253.1595 19603.3418 5713.4759 178.7080 -336784.3116 22822.4878 0.0000 0.0000 44782.9958 -222430.1427 162.9082 -267213.1385 -222050.3113 162.9082 -2037.0648 -2511.6657 921491.4634 -2037.0648 -2511.6657 ENERGY: 374 19285.9364 19613.0722 5706.5680 179.1985 -336019.1237 22785.5045 0.0000 0.0000 45912.3287 -222536.5154 167.0164 -268448.8441 -222048.2689 167.0164 -983.4306 -2469.0311 921491.4634 -983.4306 -2469.0311 ENERGY: 375 18893.7028 19735.2396 5703.0316 180.0533 -335443.7690 22766.6830 0.0000 0.0000 45660.9728 -222504.0859 166.1021 -268165.0587 -222047.0942 166.1021 -539.4861 -2439.8662 921491.4634 -539.4861 -2439.8662 ENERGY: 376 19884.0274 19962.1765 5703.2011 181.1433 -335321.8636 22772.8697 0.0000 0.0000 44434.3282 -222384.1173 161.6399 -266818.4456 -222050.5527 161.6399 -874.6223 -2439.6903 921491.4634 -874.6223 -2439.6903 ENERGY: 377 20646.4610 20251.1594 5706.5522 182.3248 -335763.5806 22794.3770 0.0000 0.0000 43848.2762 -222334.4300 159.5080 -266182.7062 -222041.4011 159.5080 -1819.5859 -2472.4986 921491.4634 -1819.5859 -2472.4986 ENERGY: 378 20473.8100 20495.6595 5711.4639 183.2952 -336584.2282 22821.5833 0.0000 0.0000 44474.7544 -222423.6619 161.7869 -266898.4163 -222044.3965 161.7869 -2972.9874 -2523.3499 921491.4634 -2972.9874 -2523.3499 ENERGY: 379 20419.4577 20623.8791 5716.2160 183.8420 -337495.6098 22854.5149 0.0000 0.0000 45185.6421 -222512.0580 164.3729 -267697.7001 -222047.0127 164.3729 -3997.4173 -2563.3073 921491.4634 -3997.4173 -2563.3073 TIMING: 380 CPU: 179.425, 0.460296/step Wall: 179.425, 0.460296/step, 0.0153432 hours remaining, 3221.968750 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 21458.1132 20605.4119 5719.3306 183.8284 -338176.3456 22892.6526 0.0000 0.0000 44833.7908 -222483.2181 163.0930 -267317.0089 -222063.6480 163.0930 -4580.2703 -2564.2102 921491.4634 -4580.2703 -2564.2102 ENERGY: 381 22824.3127 20467.0309 5720.1164 183.2929 -338395.2414 22923.6566 0.0000 0.0000 43906.3011 -222370.5308 159.7191 -266276.8318 -222053.0346 159.7191 -4470.7196 -2514.6122 921491.4634 -4470.7196 -2514.6122 ENERGY: 382 22844.1903 20220.4984 5718.3197 182.2157 -338010.6535 22930.5470 0.0000 0.0000 43766.5304 -222348.3519 159.2106 -266114.8823 -222051.0363 159.2106 -3524.7149 -2418.5489 921491.4634 -3524.7149 -2418.5489 ENERGY: 383 21263.6992 19910.9244 5714.6670 180.7420 -337128.0228 22911.2842 0.0000 0.0000 44707.9449 -222438.7611 162.6352 -267146.7060 -222048.1880 162.6352 -2023.0803 -2294.0132 921491.4634 -2023.0803 -2294.0132 ENERGY: 384 19625.4113 19596.0351 5710.5349 179.0647 -336052.0486 22884.2531 0.0000 0.0000 45539.1837 -222517.5658 165.6590 -268056.7494 -222062.0925 165.6590 -569.2380 -2166.9358 921491.4634 -569.2380 -2166.9358 ENERGY: 385 19327.8182 19356.8910 5707.7752 177.4354 -335210.6401 22871.6141 0.0000 0.0000 45299.7173 -222469.3889 164.7879 -267769.1062 -222051.0993 164.7879 215.3513 -2064.3637 921491.4634 215.3513 -2064.3637 ENERGY: 386 19981.2274 19220.9464 5707.6638 175.9384 -334865.1818 22880.7955 0.0000 0.0000 44519.8587 -222378.7515 161.9510 -266898.6103 -222051.0437 161.9510 122.6668 -2011.2428 921491.4634 122.6668 -2011.2428 ENERGY: 387 20367.2860 19202.4844 5710.9355 174.6759 -335109.8726 22905.2741 0.0000 0.0000 44377.1818 -222372.0349 161.4320 -266749.2166 -222053.0050 161.4320 -738.9586 -2019.1689 921491.4634 -738.9586 -2019.1689 ENERGY: 388 20282.3986 19280.0168 5717.2935 173.7038 -335824.1518 22938.2898 0.0000 0.0000 44972.7763 -222459.6730 163.5986 -267432.4493 -222067.4816 163.5986 -2063.8554 -2076.2821 921491.4634 -2063.8554 -2076.2821 ENERGY: 389 20685.9713 19431.2566 5725.6291 173.0778 -336772.2803 22978.5918 0.0000 0.0000 45279.3795 -222498.3744 164.7139 -267777.7538 -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 21929.5051 19598.7450 5733.9032 172.7580 -337596.2513 23021.3361 0.0000 0.0000 44698.9838 -222441.0200 162.6026 -267140.0038 -222061.4793 162.6026 -4540.4922 -2229.7774 921491.4634 -4540.4922 -2229.7774 ENERGY: 391 22937.3143 19764.3498 5740.3107 172.7562 -338017.7278 23051.7299 0.0000 0.0000 43987.0073 -222364.2596 160.0126 -266351.2669 -222061.6919 160.0126 -4746.5205 -2270.9348 921491.4634 -4746.5205 -2270.9348 ENERGY: 392 22488.0357 19924.0531 5743.6080 173.0775 -337898.4688 23055.0072 0.0000 0.0000 44125.3371 -222389.3503 160.5158 -266514.6873 -222067.3166 160.5158 -3965.0287 -2276.9603 921491.4634 -3965.0287 -2276.9603 ENERGY: 393 20924.3594 20087.8870 5743.5041 173.6901 -337346.1130 23032.5726 0.0000 0.0000 44913.3822 -222470.7176 163.3825 -267384.0998 -222058.1707 163.3825 -2525.7426 -2257.0110 921491.4634 -2525.7426 -2257.0110 ENERGY: 394 19713.0845 20210.4904 5740.1181 174.4904 -336587.4370 23002.1144 0.0000 0.0000 45247.1175 -222500.0217 164.5966 -267747.1392 -222054.8626 164.5966 -988.4118 -2227.7233 921491.4634 -988.4118 -2227.7233 ENERGY: 395 19644.4021 20265.5069 5734.3763 175.3161 -335972.1486 22982.1021 0.0000 0.0000 44739.8938 -222430.5513 162.7514 -267170.4451 -222052.2371 162.7514 57.9321 -2215.1747 921491.4634 57.9321 -2215.1747 ENERGY: 396 20000.9212 20248.4508 5727.6303 175.9620 -335765.9676 22978.8840 0.0000 0.0000 44270.3052 -222363.8141 161.0432 -266634.1193 -222050.8948 161.0432 285.8964 -2246.0848 921491.4634 285.8964 -2246.0848 ENERGY: 397 19906.7785 20200.7712 5721.4919 176.2273 -336102.8182 22990.0377 0.0000 0.0000 44712.8676 -222394.6440 162.6531 -267107.5116 -222042.6598 162.6531 -376.0863 -2327.2102 921491.4634 -376.0863 -2327.2102 ENERGY: 398 19692.8116 20133.3593 5716.9814 176.0456 -336812.3384 23014.0588 0.0000 0.0000 45592.7323 -222486.3495 165.8538 -268079.0818 -222045.7221 165.8538 -1710.2237 -2443.6965 921491.4634 -1710.2237 -2443.6965 ENERGY: 399 20395.5108 20061.2892 5714.6367 175.4775 -337634.0289 23050.4590 0.0000 0.0000 45731.2026 -222505.4530 166.3575 -268236.6556 -222049.1602 166.3575 -3349.4392 -2564.3619 921491.4634 -3349.4392 -2564.3619 LDB: ============= START OF LOAD BALANCING ============== 191.446 LDB: Largest compute 230 load 0.527102 is 1.2% of average load 45.658679 LDB: Average compute 0.063966 is 0.1% of average load 45.658679 LDB: TIME 191.447 LOAD: AVG 45.6587 MAX 46.0833 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.97 MB LDB: TIME 191.448 LOAD: AVG 45.6587 MAX 46.0833 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3221.97 MB LDB: TIME 191.448 LOAD: AVG 45.6587 MAX 46.0833 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3221.97 MB LDB: ============== END OF LOAD BALANCING =============== 191.449 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 191.45 Info: Benchmark time: 4 CPUs 0.460775 s/step 5.33304 days/ns 3221.97 MB memory TIMING: 400 CPU: 188.637, 0.460596/step Wall: 188.637, 0.460596/step, 0.0127943 hours remaining, 3221.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 21983.9557 19981.4882 5714.2278 174.7230 -338264.6727 23090.3532 0.0000 0.0000 44890.2680 -222429.6568 163.2985 -267319.9249 -222060.6829 163.2985 -4748.6076 -2656.9996 921491.4634 -4748.6076 -2656.9996 ENERGY: 401 23053.7072 19909.1477 5715.0562 174.0724 -338477.1021 23114.9571 0.0000 0.0000 44157.6675 -222352.4941 160.6335 -266510.1616 -222050.1988 160.6335 -5384.8813 -2700.1792 921491.4634 -5384.8813 -2700.1792 ENERGY: 402 22444.0477 19835.9107 5715.8942 173.8391 -338107.6284 23109.6382 0.0000 0.0000 44436.8095 -222391.4888 161.6489 -266828.2983 -222049.2224 161.6489 -4939.3791 -2681.7022 921491.4634 -4939.3791 -2681.7022 ENERGY: 403 20784.9692 19778.4827 5715.7218 174.2695 -337239.9780 23077.8407 0.0000 0.0000 45225.5959 -222483.0982 164.5183 -267708.6941 -222046.6852 164.5183 -3613.5975 -2605.7426 921491.4634 -3613.5975 -2605.7426 ENERGY: 404 19687.5952 19735.4027 5713.8114 175.5084 -336169.1138 23038.2905 0.0000 0.0000 45313.8388 -222504.6667 164.8393 -267818.5055 -222060.2369 164.8393 -1967.0744 -2494.0437 921491.4634 -1967.0744 -2494.0437 ENERGY: 405 19798.8802 19696.7724 5710.0281 177.6161 -335317.9346 23008.3953 0.0000 0.0000 44511.4429 -222414.7996 161.9204 -266926.2425 -222047.5588 161.9204 -627.4746 -2380.7861 921491.4634 -627.4746 -2380.7861 ENERGY: 406 20210.3504 19614.0443 5704.4965 180.4779 -334953.8237 22994.4769 0.0000 0.0000 43902.7658 -222347.2119 159.7062 -266249.9777 -222046.2402 159.7062 66.0354 -2300.4794 921491.4634 66.0354 -2300.4794 ENERGY: 407 20044.4888 19493.9064 5698.1032 183.8794 -335181.5233 22996.8167 0.0000 0.0000 44376.0631 -222388.2658 161.4279 -266764.3288 -222047.0768 161.4279 -41.3218 -2272.9967 921491.4634 -41.3218 -2272.9967 ENERGY: 408 19735.8470 19387.6644 5692.2152 187.5226 -335902.8221 23017.8180 0.0000 0.0000 45394.4117 -222487.3432 165.1324 -267881.7549 -222063.5311 165.1324 -920.8280 -2294.1554 921491.4634 -920.8280 -2294.1554 ENERGY: 409 20350.1188 19376.4608 5688.4775 191.1593 -336896.6849 23057.9928 0.0000 0.0000 45733.6053 -222498.8703 166.3663 -268232.4756 -222051.6704 166.3663 -2367.4919 -2346.9323 921491.4634 -2367.4919 -2346.9323 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 21850.5212 19470.1803 5687.6650 194.4179 -337813.1848 23106.2035 0.0000 0.0000 45077.0709 -222427.1260 163.9780 -267504.1969 -222054.6427 163.9780 -3838.6210 -2402.0238 921491.4634 -3838.6210 -2402.0238 ENERGY: 411 22931.8000 19651.0977 5689.8741 197.0388 -338354.2247 23140.9052 0.0000 0.0000 44380.5343 -222362.9746 161.4442 -266743.5089 -222056.2114 161.4442 -4745.1589 -2436.8800 921491.4634 -4745.1589 -2436.8800 ENERGY: 412 22535.8949 19878.8222 5694.3234 198.8205 -338356.4975 23146.2942 0.0000 0.0000 44499.5083 -222402.8341 161.8770 -266902.3424 -222068.4597 161.8770 -4717.2136 -2436.3026 921491.4634 -4717.2136 -2436.3026 ENERGY: 413 21130.1415 20138.5249 5699.9334 199.7191 -337872.5319 23125.1122 0.0000 0.0000 45113.2141 -222465.8868 164.1095 -267579.1008 -222055.3451 164.1095 -3850.6267 -2398.9547 921491.4634 -3850.6267 -2398.9547 ENERGY: 414 19987.3856 20381.5507 5705.1135 199.5118 -337122.7799 23094.4563 0.0000 0.0000 45271.6525 -222483.1095 164.6858 -267754.7620 -222052.1622 164.6858 -2501.3240 -2333.9462 921491.4634 -2501.3240 -2333.9462 ENERGY: 415 19745.2666 20572.1259 5708.7452 198.1487 -336456.1974 23071.1996 0.0000 0.0000 44733.2272 -222427.4843 162.7272 -267160.7114 -222049.0344 162.7272 -1174.6451 -2266.5614 921491.4634 -1174.6451 -2266.5614 ENERGY: 416 19942.3169 20661.9896 5710.0857 195.6953 -336157.5865 23063.1719 0.0000 0.0000 44200.2850 -222384.0420 160.7885 -266584.3270 -222052.9643 160.7885 -282.7613 -2224.6896 921491.4634 -282.7613 -2224.6896 ENERGY: 417 20031.3749 20631.3210 5709.0494 192.4696 -336373.1079 23072.1102 0.0000 0.0000 44338.4620 -222398.3209 161.2911 -266736.7828 -222044.6992 161.2911 -112.4554 -2227.1699 921491.4634 -112.4554 -2227.1699 ENERGY: 418 20154.6649 20457.0910 5705.5848 188.6536 -336970.7872 23098.6729 0.0000 0.0000 44915.1422 -222450.9778 163.3889 -267366.1200 -222046.7092 163.3889 -671.8547 -2269.9921 921491.4634 -671.8547 -2269.9921 ENERGY: 419 20790.7633 20185.5524 5700.4811 184.6054 -337717.8760 23139.8026 0.0000 0.0000 45250.3099 -222466.3612 164.6082 -267716.6712 -222049.5949 164.6082 -1783.9423 -2336.6465 921491.4634 -1783.9423 -2336.6465 TIMING: 420 CPU: 197.827, 0.459495/step Wall: 197.827, 0.459495/step, 0.010211 hours remaining, 3221.968750 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 21812.8761 19887.3911 5695.0415 180.6770 -338321.5514 23183.0576 0.0000 0.0000 45121.9775 -222440.5304 164.1414 -267562.5080 -222061.1148 164.1414 -3051.6031 -2402.9274 921491.4634 -3051.6031 -2402.9274 ENERGY: 421 22491.6105 19639.6136 5690.9238 177.2518 -338550.3535 23210.1386 0.0000 0.0000 44931.8961 -222408.9192 163.4499 -267340.8153 -222052.6019 163.4499 -4041.3726 -2452.8636 921491.4634 -4041.3726 -2452.8636 ENERGY: 422 22275.7611 19449.5349 5688.9977 174.4058 -338225.0313 23208.5476 0.0000 0.0000 45004.7085 -222423.0758 163.7148 -267427.7842 -222052.8450 163.7148 -4363.1151 -2465.6373 921491.4634 -4363.1151 -2465.6373 ENERGY: 423 21418.8982 19324.4272 5689.6736 172.2145 -337416.8954 23180.6040 0.0000 0.0000 45183.9714 -222447.1063 164.3669 -267631.0778 -222051.5232 164.3669 -3955.8306 -2434.9306 921491.4634 -3955.8306 -2434.9306 ENERGY: 424 20531.3308 19270.7814 5692.6543 170.6563 -336406.2760 23140.4646 0.0000 0.0000 45151.0459 -222449.3429 164.2471 -267600.3887 -222060.4125 164.2471 -3030.1606 -2370.2032 921491.4634 -3030.1606 -2370.2032 ENERGY: 425 19942.3359 19314.5606 5697.3263 169.6876 -335607.5203 23103.7919 0.0000 0.0000 44956.0483 -222423.7695 163.5377 -267379.8178 -222050.7961 163.5377 -1980.9652 -2297.0089 921491.4634 -1980.9652 -2297.0089 ENERGY: 426 19603.3346 19432.3068 5702.4947 169.0990 -335270.6874 23080.2891 0.0000 0.0000 44862.7389 -222420.4244 163.1983 -267283.1633 -222049.1087 163.1983 -1125.8050 -2237.7214 921491.4634 -1125.8050 -2237.7214 ENERGY: 427 19598.5316 19595.2897 5707.1504 168.7509 -335498.4318 23074.5005 0.0000 0.0000 44915.2779 -222438.9308 163.3894 -267354.2087 -222048.7336 163.3894 -741.9010 -2207.6354 921491.4634 -741.9010 -2207.6354 ENERGY: 428 20140.4229 19760.4170 5710.4629 168.5259 -336199.9853 23087.7675 0.0000 0.0000 44884.2597 -222448.1295 163.2766 -267332.3892 -222058.0547 163.2766 -935.5734 -2206.9584 921491.4634 -935.5734 -2206.9584 ENERGY: 429 21147.3678 19912.0619 5712.1358 168.3557 -337181.5907 23116.4518 0.0000 0.0000 44706.5245 -222418.6932 162.6300 -267125.2177 -222045.4879 162.6300 -1630.8086 -2233.4561 921491.4634 -1630.8086 -2233.4561 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 22013.9873 20024.3738 5712.1700 168.1897 -338096.9203 23149.4490 0.0000 0.0000 44626.3100 -222402.4404 162.3383 -267028.7504 -222047.3913 162.3383 -2472.2457 -2268.0464 921491.4634 -2472.2457 -2268.0464 ENERGY: 431 22204.1020 20111.4153 5711.2600 168.0704 -338644.7641 23172.3801 0.0000 0.0000 44858.4632 -222419.0730 163.1828 -267277.5362 -222048.7167 163.1828 -3116.2804 -2293.5591 921491.4634 -3116.2804 -2293.5591 ENERGY: 432 21768.3701 20188.6724 5710.3547 168.1086 -338651.2098 23176.0842 0.0000 0.0000 45177.9912 -222461.6285 164.3451 -267639.6197 -222065.9058 164.3451 -3350.2740 -2296.1498 921491.4634 -3350.2740 -2296.1498 ENERGY: 433 21200.9070 20275.9663 5710.3763 168.4633 -338164.0632 23162.2907 0.0000 0.0000 45192.9285 -222453.1311 164.3995 -267646.0596 -222052.5982 164.3995 -3187.3731 -2272.1276 921491.4634 -3187.3731 -2272.1276 ENERGY: 434 20730.3411 20338.1499 5711.6061 169.3247 -337394.2698 23140.7731 0.0000 0.0000 44883.0998 -222420.9751 163.2724 -267304.0749 -222051.1462 163.2724 -2694.3107 -2227.7885 921491.4634 -2694.3107 -2227.7885 ENERGY: 435 20235.2200 20362.4014 5714.0003 170.8455 -336680.6548 23123.4093 0.0000 0.0000 44675.9839 -222398.7944 162.5190 -267074.7783 -222049.5888 162.5190 -2061.3582 -2179.8951 921491.4634 -2061.3582 -2179.8951 ENERGY: 436 19670.9241 20349.9980 5717.2345 173.0864 -336303.8804 23119.9073 0.0000 0.0000 44847.0983 -222425.6316 163.1414 -267272.7299 -222059.6958 163.1414 -1520.6599 -2145.1617 921491.4634 -1520.6599 -2145.1617 ENERGY: 437 19434.5515 20329.5091 5720.9894 175.9827 -336411.9776 23136.3863 0.0000 0.0000 45159.2686 -222455.2900 164.2770 -267614.5586 -222050.7501 164.2770 -1319.1170 -2134.4848 921491.4634 -1319.1170 -2134.4848 ENERGY: 438 19935.1533 20278.6094 5724.6884 179.3848 -336899.4567 23173.5515 0.0000 0.0000 45148.1321 -222459.9372 164.2365 -267608.0694 -222051.5667 164.2365 -1493.0943 -2145.0881 921491.4634 -1493.0943 -2145.0881 ENERGY: 439 21052.7408 20184.4294 5727.7929 183.0561 -337561.7709 23224.7477 0.0000 0.0000 44760.8208 -222428.1831 162.8276 -267189.0039 -222052.7964 162.8276 -1936.1990 -2169.8747 921491.4634 -1936.1990 -2169.8747 TIMING: 440 CPU: 207.004, 0.458838/step Wall: 207.004, 0.458839/step, 0.00764731 hours remaining, 3221.968750 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 20036.2369 5729.7527 186.7202 -338123.1795 23276.2481 0.0000 0.0000 44417.5456 -222405.1077 161.5788 -266822.6533 -222059.4771 161.5788 -2408.4612 -2197.9671 921491.4634 -2408.4612 -2197.9671 ENERGY: 441 22355.5484 19860.0406 5730.3488 190.1146 -338361.1702 23313.2040 0.0000 0.0000 44502.6962 -222409.2177 161.8886 -266911.9139 -222050.0858 161.8886 -2716.1026 -2221.5313 921491.4634 -2716.1026 -2221.5313 ENERGY: 442 21853.6115 19664.5346 5729.4854 192.9412 -338090.1520 23327.1562 0.0000 0.0000 44880.6319 -222441.7912 163.2634 -267322.4230 -222049.7753 163.2634 -2710.5574 -2229.0696 921491.4634 -2710.5574 -2229.0696 ENERGY: 443 21064.3314 19487.0719 5727.6165 194.9329 -337369.3137 23320.0152 0.0000 0.0000 45118.1106 -222457.2352 164.1273 -267575.3458 -222048.5994 164.1273 -2448.1647 -2220.3531 921491.4634 -2448.1647 -2220.3531 ENERGY: 444 20449.3363 19357.2687 5725.4095 195.8735 -336464.1913 23301.5270 0.0000 0.0000 44987.7175 -222447.0589 163.6530 -267434.7764 -222057.9798 163.6530 -2090.2100 -2206.4401 921491.4634 -2090.2100 -2206.4401 ENERGY: 445 20125.5608 19307.2515 5723.6513 195.6942 -335759.3907 23283.8133 0.0000 0.0000 44708.7153 -222414.7042 162.6380 -267123.4196 -222046.5429 162.6380 -1846.9628 -2201.6927 921491.4634 -1846.9628 -2201.6927 ENERGY: 446 19947.6804 19324.9005 5722.5430 194.3235 -335494.5703 23276.0445 0.0000 0.0000 44620.2944 -222408.7840 162.3164 -267029.0784 -222046.1621 162.3164 -1800.7521 -2216.7295 921491.4634 -1800.7521 -2216.7295 ENERGY: 447 19914.2848 19416.0210 5722.2107 191.8641 -335769.4397 23282.7452 0.0000 0.0000 44816.5087 -222425.8051 163.0301 -267242.3138 -222046.8344 163.0301 -1993.3116 -2253.0605 921491.4634 -1993.3116 -2253.0605 ENERGY: 448 20187.5922 19583.6801 5722.5765 188.5554 -336503.1800 23303.8899 0.0000 0.0000 45065.6672 -222451.2188 163.9365 -267516.8860 -222059.3483 163.9365 -2372.1884 -2303.7902 921491.4634 -2372.1884 -2303.7902 ENERGY: 449 20877.4061 19832.6987 5723.5713 184.8596 -337500.9071 23334.5917 0.0000 0.0000 45101.1676 -222446.6121 164.0657 -267547.7797 -222047.7101 164.0657 -2827.1086 -2356.1411 921491.4634 -2827.1086 -2356.1411 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 20108.1301 5724.4776 181.0897 -338419.3248 23364.6237 0.0000 0.0000 44854.3095 -222432.2088 163.1677 -267286.5183 -222048.7863 163.1677 -3116.6761 -2394.3900 921491.4634 -3116.6761 -2394.3900 ENERGY: 451 22355.5900 20357.7256 5724.7144 177.6517 -338952.0906 23381.8001 0.0000 0.0000 44542.6986 -222411.9103 162.0341 -266954.6089 -222048.8248 162.0341 -3074.2536 -2405.7802 921491.4634 -3074.2536 -2405.7802 ENERGY: 452 22246.2012 20536.0134 5723.8953 174.8859 -338927.1530 23378.0938 0.0000 0.0000 44452.9195 -222415.1438 161.7075 -266868.0633 -222059.6369 161.7075 -2659.9606 -2384.7570 921491.4634 -2659.9606 -2384.7570 ENERGY: 453 21399.8725 20641.1311 5722.2878 173.1350 -338392.7926 23354.5902 0.0000 0.0000 44683.7031 -222418.0729 162.5470 -267101.7760 -222043.5370 162.5470 -2048.3339 -2342.4670 921491.4634 -2048.3339 -2342.4670 ENERGY: 454 20248.3381 20654.1373 5720.2217 172.3637 -337567.1406 23320.6896 0.0000 0.0000 45008.1461 -222443.2440 163.7273 -267451.3901 -222041.8390 163.7273 -1453.4580 -2293.1452 921491.4634 -1453.4580 -2293.1452 ENERGY: 455 19486.7907 20584.7119 5718.4844 172.5169 -336790.6443 23290.4018 0.0000 0.0000 45086.5784 -222451.1602 164.0126 -267537.7385 -222040.8568 164.0126 -1151.8826 -2255.8573 921491.4634 -1151.8826 -2255.8573 ENERGY: 456 19493.3721 20440.6799 5717.7556 173.4248 -336350.1067 23274.9626 0.0000 0.0000 44811.4721 -222438.4395 163.0118 -267249.9116 -222055.3485 163.0118 -1305.5007 -2245.5825 921491.4634 -1305.5007 -2245.5825 ENERGY: 457 20047.4929 20251.9433 5718.5580 174.9241 -336395.8156 23277.8270 0.0000 0.0000 44521.8701 -222403.2002 161.9583 -266925.0703 -222049.4132 161.9583 -1906.4168 -2263.5014 921491.4634 -1906.4168 -2263.5014 ENERGY: 458 20585.8436 20019.2720 5720.7061 176.6081 -336835.0949 23294.7168 0.0000 0.0000 44632.7884 -222405.1598 162.3618 -267037.9483 -222051.2822 162.3618 -2684.6991 -2301.0428 921491.4634 -2684.6991 -2301.0428 ENERGY: 459 20903.4947 19784.9687 5724.0021 178.1985 -337468.1633 23318.6978 0.0000 0.0000 45113.9363 -222444.8652 164.1121 -267558.8015 -222053.1411 164.1121 -3350.5834 -2341.5798 921491.4634 -3350.5834 -2341.5798 TIMING: 460 CPU: 216.184, 0.459026/step Wall: 216.184, 0.459026/step, 0.00510029 hours remaining, 3221.968750 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 19597.9060 5728.0972 179.4910 -338014.3756 23341.7997 0.0000 0.0000 45423.8563 -222480.6116 165.2395 -267904.4679 -222064.6835 165.2395 -3669.8203 -2365.2413 921491.4634 -3669.8203 -2365.2413 ENERGY: 461 21862.8761 19507.1072 5732.5753 180.4333 -338251.6205 23355.3931 0.0000 0.0000 45154.6137 -222458.6219 164.2601 -267613.2356 -222058.0507 164.2601 -3556.1666 -2361.1800 921491.4634 -3556.1666 -2361.1800 ENERGY: 462 22264.2253 19487.8106 5736.4823 180.9531 -337988.7159 23351.1081 0.0000 0.0000 44559.9291 -222408.2074 162.0968 -266968.1365 -222056.7214 162.0968 -2954.8199 -2323.4251 921491.4634 -2954.8199 -2323.4251 ENERGY: 463 21821.1790 19513.9014 5738.9361 181.1160 -337284.1019 23326.9473 0.0000 0.0000 44313.4570 -222388.5652 161.2002 -266702.0222 -222054.6242 161.2002 -2012.4424 -2264.0779 921491.4634 -2012.4424 -2264.0779 ENERGY: 464 20535.2459 19559.9271 5739.2518 181.0096 -336389.3832 23291.1937 0.0000 0.0000 44654.0266 -222428.7284 162.4391 -267082.7550 -222058.5729 162.4391 -1050.9228 -2205.5270 921491.4634 -1050.9228 -2205.5270 ENERGY: 465 19322.7826 19631.8854 5737.2899 180.7155 -335701.1529 23259.7387 0.0000 0.0000 45094.5688 -222474.1719 164.0416 -267568.7408 -222052.9388 164.0416 -512.3348 -2174.4010 921491.4634 -512.3348 -2174.4010 ENERGY: 466 19088.4509 19708.3582 5733.2107 180.2808 -335443.7724 23245.0600 0.0000 0.0000 45020.7911 -222467.6206 163.7733 -267488.4117 -222052.9785 163.7733 -630.3317 -2182.6712 921491.4634 -630.3317 -2182.6712 ENERGY: 467 19841.8070 19783.1744 5727.6704 179.7757 -335721.0952 23249.4526 0.0000 0.0000 44523.6669 -222415.5482 161.9649 -266939.2151 -222054.3495 161.9649 -1393.6033 -2232.5926 921491.4634 -1393.6033 -2232.5926 ENERGY: 468 20761.8484 19845.4944 5721.5090 179.2779 -336451.5670 23265.8122 0.0000 0.0000 44291.6589 -222385.9663 161.1209 -266677.6252 -222056.3591 161.1209 -2508.6717 -2314.1342 921491.4634 -2508.6717 -2314.1342 ENERGY: 469 21236.3018 19910.2024 5715.6824 178.8504 -337458.3208 23284.3958 0.0000 0.0000 44720.3207 -222412.5672 162.6802 -267132.8879 -222046.0750 162.6802 -3596.7409 -2405.7974 921491.4634 -3596.7409 -2405.7974 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 21411.1732 19972.8937 5710.9492 178.5947 -338383.2514 23297.0670 0.0000 0.0000 45346.4580 -222466.1156 164.9580 -267812.5736 -222047.6089 164.9580 -4259.6997 -2477.6833 921491.4634 -4259.6997 -2477.6833 ENERGY: 471 21732.8677 20054.6838 5707.9627 178.5890 -338913.2458 23297.5082 0.0000 0.0000 45471.3373 -222470.2971 165.4122 -267941.6344 -222047.5359 165.4122 -4290.5685 -2504.3177 921491.4634 -4290.5685 -2504.3177 ENERGY: 472 22081.2360 20161.5554 5707.0091 178.9047 -338870.6770 23279.4488 0.0000 0.0000 45028.5302 -222433.9927 163.8014 -267462.5228 -222059.5055 163.8014 -3659.7361 -2479.9186 921491.4634 -3659.7361 -2479.9186 ENERGY: 473 21866.1363 20289.3429 5707.9843 179.6165 -338307.7193 23240.7361 0.0000 0.0000 44634.5176 -222389.3856 162.3681 -267023.9032 -222043.8537 162.3681 -2556.3617 -2408.1659 921491.4634 -2556.3617 -2408.1659 ENERGY: 474 20842.9705 20372.0988 5710.2161 180.7466 -337438.4553 23189.2346 0.0000 0.0000 44733.2308 -222409.9579 162.7272 -267143.1887 -222041.2617 162.7272 -1295.5526 -2316.2730 921491.4634 -1295.5526 -2316.2730 ENERGY: 475 19674.2081 20371.7675 5712.9876 182.2512 -336604.2313 23142.3815 0.0000 0.0000 45070.2141 -222450.4213 163.9531 -267520.6354 -222039.4527 163.9531 -344.6451 -2232.2127 921491.4634 -344.6451 -2232.2127 ENERGY: 476 19235.7861 20282.0274 5715.7683 184.0125 -336100.0902 23115.8464 0.0000 0.0000 45106.0636 -222460.5859 164.0835 -267566.6495 -222053.6135 164.0835 -92.4051 -2183.0654 921491.4634 -92.4051 -2183.0654 ENERGY: 477 19704.7250 20145.9811 5718.4976 185.9230 -336101.8787 23114.2936 0.0000 0.0000 44812.3210 -222420.1372 163.0149 -267232.4583 -222044.8409 163.0149 -667.4948 -2171.8230 921491.4634 -667.4948 -2171.8230 ENERGY: 478 20493.4778 19974.7634 5721.0254 187.7262 -336537.4031 23131.2457 0.0000 0.0000 44627.0334 -222402.1312 162.3409 -267029.1646 -222047.4104 162.3409 -1807.1606 -2198.7957 921491.4634 -1807.1606 -2198.7957 ENERGY: 479 21125.3059 19793.3951 5723.3295 189.2099 -337215.5830 23156.6768 0.0000 0.0000 44802.1578 -222425.5080 162.9779 -267227.6659 -222050.5458 162.9779 -3089.8517 -2246.7919 921491.4634 -3089.8517 -2246.7919 TIMING: 480 CPU: 225.36, 0.458797/step Wall: 225.36, 0.458797/step, 0.00254887 hours remaining, 3221.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 21624.0326 19623.1959 5725.3111 190.1900 -337854.6776 23181.5114 0.0000 0.0000 45051.6815 -222458.7551 163.8856 -267510.4366 -222064.6210 163.8856 -4077.7328 -2291.4894 921491.4634 -4077.7328 -2291.4894 ENERGY: 481 22092.4852 19510.0427 5727.0953 190.6351 -338199.2469 23196.7954 0.0000 0.0000 45041.3369 -222440.8564 163.8480 -267482.1932 -222052.5266 163.8480 -4466.2396 -2305.6735 921491.4634 -4466.2396 -2305.6735 ENERGY: 482 22186.3466 19466.6789 5728.4964 190.3598 -338044.5406 23192.7469 0.0000 0.0000 44865.8519 -222414.0601 163.2096 -267279.9120 -222051.4113 163.2096 -4059.3100 -2278.0617 921491.4634 -4059.3100 -2278.0617 ENERGY: 483 21553.1414 19511.5741 5729.5660 189.3227 -337426.2174 23165.8735 0.0000 0.0000 44861.8967 -222414.8430 163.1953 -267276.7397 -222048.7673 163.1953 -2964.1724 -2216.4118 921491.4634 -2964.1724 -2216.4118 ENERGY: 484 20460.8927 19631.1936 5730.2465 187.5455 -336590.8875 23126.1346 0.0000 0.0000 45003.6029 -222451.2718 163.7107 -267454.8747 -222059.8743 163.7107 -1565.2428 -2143.1853 921491.4634 -1565.2428 -2143.1853 ENERGY: 485 19688.7721 19800.2989 5730.5256 185.2458 -335902.5858 23092.8465 0.0000 0.0000 44955.5723 -222449.3246 163.5360 -267404.8969 -222045.9606 163.5360 -422.1573 -2086.8739 921491.4634 -422.1573 -2086.8739 ENERGY: 486 19602.5427 19954.8174 5729.7198 182.4662 -335612.3561 23080.3802 0.0000 0.0000 44645.9116 -222416.5182 162.4096 -267062.4298 -222044.6761 162.4096 87.3177 -2070.0986 921491.4634 87.3177 -2070.0986 ENERGY: 487 19881.0926 20072.0211 5727.4348 179.4360 -335846.4476 23091.0539 0.0000 0.0000 44503.3492 -222392.0600 161.8910 -266895.4092 -222045.2407 161.8910 -192.2350 -2106.8844 921491.4634 -192.2350 -2106.8844 ENERGY: 488 20125.2100 20156.1361 5723.5441 176.4338 -336552.5447 23118.8611 0.0000 0.0000 44827.0555 -222425.3042 163.0685 -267252.3597 -222057.1940 163.0685 -1145.7538 -2194.6683 921491.4634 -1145.7538 -2194.6683 ENERGY: 489 20526.8872 20236.4609 5718.5749 173.8639 -337540.4650 23156.7304 0.0000 0.0000 45266.1002 -222461.8474 164.6656 -267727.9476 -222045.6087 164.6656 -2511.2409 -2316.7070 921491.4634 -2511.2409 -2316.7070 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 21410.7489 20292.9023 5712.8912 171.8438 -338458.1354 23196.4872 0.0000 0.0000 45213.5626 -222459.6995 164.4745 -267673.2621 -222048.2209 164.4745 -3823.4042 -2437.4158 921491.4634 -3823.4042 -2437.4158 ENERGY: 491 22430.4638 20312.1363 5707.3795 170.5404 -338984.5786 23226.0931 0.0000 0.0000 44733.0085 -222404.9570 162.7264 -267137.9654 -222049.4639 162.7264 -4629.6938 -2524.6218 921491.4634 -4629.6938 -2524.6218 ENERGY: 492 22612.9545 20289.6815 5702.9945 170.0208 -338937.5803 23232.7200 0.0000 0.0000 44542.1944 -222387.0147 162.0323 -266929.2091 -222060.3857 162.0323 -4606.8526 -2557.4731 921491.4634 -4606.8526 -2557.4731 ENERGY: 493 21558.2186 20260.7379 5700.7779 170.3201 -338358.0619 23214.0531 0.0000 0.0000 45033.8221 -222420.1322 163.8207 -267453.9543 -222046.5897 163.8207 -3796.3821 -2540.0998 921491.4634 -3796.3821 -2540.0998 ENERGY: 494 20068.3365 20225.0266 5700.9806 171.2193 -337454.3821 23183.0790 0.0000 0.0000 45622.2466 -222483.4936 165.9612 -268105.7402 -222044.0864 165.9612 -2500.8994 -2482.1070 921491.4634 -2500.8994 -2482.1070 ENERGY: 495 19383.2461 20186.8305 5703.5926 172.5416 -336566.9871 23159.4620 0.0000 0.0000 45484.1222 -222477.1922 165.4587 -267961.3144 -222041.5560 165.4587 -1249.6839 -2407.3058 921491.4634 -1249.6839 -2407.3058 ENERGY: 496 19722.4832 20130.6475 5708.0350 174.0933 -335998.7143 23154.2630 0.0000 0.0000 44699.5263 -222409.6660 162.6046 -267109.1922 -222049.0670 162.6046 -478.8999 -2343.4753 921491.4634 -478.8999 -2343.4753 ENERGY: 497 20212.6668 20059.9177 5713.4613 175.7242 -335952.5031 23166.3540 0.0000 0.0000 44261.0282 -222363.3510 161.0095 -266624.3792 -222042.7500 161.0095 -421.0234 -2316.7930 921491.4634 -421.0234 -2316.7930 ENERGY: 498 20182.0166 19957.1214 5718.5597 177.2604 -336366.4923 23189.3580 0.0000 0.0000 44728.2529 -222413.9233 162.7091 -267142.1762 -222044.5220 162.7091 -993.4682 -2331.6475 921491.4634 -993.4682 -2331.6475 ENERGY: 499 20158.0681 19847.7306 5722.4090 178.6361 -337058.4816 23219.2399 0.0000 0.0000 45439.2640 -222493.1339 165.2956 -267932.3979 -222047.2062 165.2956 -2020.8690 -2376.3393 921491.4634 -2020.8690 -2376.3393 Info: Benchmark time: 4 CPUs 0.458245 s/step 5.30376 days/ns 3221.97 MB memory TIMING: 500 CPU: 234.462, 0.455076/step Wall: 234.462, 0.455076/step, 0 hours remaining, 3221.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 20974.8938 19756.6581 5724.4523 179.8271 -337741.4181 23251.1004 0.0000 0.0000 45359.0777 -222495.4087 165.0039 -267854.4864 -222061.0906 165.0039 -3197.5168 -2425.4141 921491.4634 -3197.5168 -2425.4141 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500 WRITING COORDINATES TO OUTPUT FILE AT STEP 500 The last position output (seq=-2) takes 0.002 seconds, 3227.062 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 The last velocity output (seq=-2) takes 0.002 seconds, 3227.062 MB of memory in use ==================================================== WallClock: 238.159485 CPUTime: 238.159485 Memory: 3227.062500 MB [Partition 0][Node 0] End of program Application 287085 resources: utime ~940s, stime ~14s, Rss ~126920, inblocks ~66494, outblocks ~71266 [SSH] exit-status: 0 [NAMD-Run] $ /bin/sh -xe /tmp/hudson3692762588244997201.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