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 158107.jyc ['/scratch/jenkins/applications/namd/2.10'] /scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/retest : batch submitted (2) Charm++> Running on Gemini (GNI) with 4 processes Charm++> static SMSG Charm++> SMSG memory: 19.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> Cray TLB page size: 2048K Charm++> Running in non-SMP mode: numPes 4 Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.6.1-rc1-1-gba7c3c3-namd-charm-6.6.1-build-2014-Dec-08-28969 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (32-way SMP). Info: NAMD 2.10 for CRAY-XT-ugni Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60601 for gni-crayxc Info: Built Mon Apr 4 06:39:41 CDT 2016 by inca on jyc1 Info: Running on 4 processors, 4 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00572897 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/2016-04-04T09:57:02.036333/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: 1.54296 Info: TIME FOR READING PDB FILE: 0.390151 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 3.07091 s, 3127.38 MB of memory in use Info: Startup phase 0 took 0.00018005 s, 3127.38 MB of memory in use Info: ADDED 218698 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.197139 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 0.00097827 s, 3149.39 MB of memory in use Info: Startup phase 3 took 0.000109191 s, 3149.39 MB of memory in use Info: Startup phase 4 took 0.000380229 s, 3149.39 MB of memory in use Info: Startup phase 5 took 0.000103737 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 0.044654 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 0.422879 s, 3167.95 MB of memory in use Info: Startup phase 8 took 0.00762115 s, 3175.95 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.000485869 s, 3175.95 MB of memory in use Info: CREATING 2900 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: Startup phase 10 took 0.00559232 s, 3175.95 MB of memory in use Info: Startup phase 11 took 0.000189211 s, 3175.95 MB of memory in use Info: Startup phase 12 took 0.000222469 s, 3175.95 MB of memory in use Info: Finished startup at 3.75144 s, 3175.95 MB of memory in use ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 12352.4560 14603.1480 4549.0710 48.1064 -362073.7644 24229.5343 0.0000 0.0000 82752.2738 -223539.1750 301.0300 -306291.4487 -223524.8476 301.0300 -2568.6725 -3582.2555 921491.4634 -2568.6725 -3582.2555 ENERGY: 1 18844.4109 15785.9133 4571.2456 53.5350 -361670.8137 24319.4022 0.0000 0.0000 75223.8495 -222872.4573 273.6437 -298096.3067 -223478.1937 273.6437 -3192.4049 -3497.3102 921491.4634 -3192.4049 -3497.3102 ENERGY: 2 29488.6214 18758.6024 4637.0922 69.5538 -360338.7682 24512.0178 0.0000 0.0000 61082.0538 -221790.8268 222.1997 -282872.8806 -223476.2576 222.1997 -4269.6708 -3354.1998 921491.4634 -4269.6708 -3354.1998 ENERGY: 3 29918.6891 22271.8870 4734.9573 94.3383 -358090.2897 24689.8970 0.0000 0.0000 54714.9832 -221665.5378 199.0381 -276380.5211 -223477.2859 199.0381 -4381.8243 -3200.6937 921491.4634 -4381.8243 -3200.6937 ENERGY: 4 19827.4664 25006.8856 4848.8883 125.1325 -355303.8942 24849.5776 0.0000 0.0000 58070.8721 -222575.0717 211.2459 -280645.9438 -223447.0524 211.2459 -3364.1641 -3048.1295 921491.4634 -3364.1641 -3048.1295 ENERGY: 5 13036.3493 26178.7950 4962.9626 158.6498 -352372.2980 25088.6262 0.0000 0.0000 59867.7844 -223079.1309 217.7825 -282946.9152 -223360.7371 217.7825 -2383.2339 -2851.6449 921491.4634 -2383.2339 -2851.6449 ENERGY: 6 18385.4957 25630.3461 5063.5878 191.5051 -349783.2223 25459.6294 0.0000 0.0000 52507.9933 -222544.6648 191.0096 -275052.6582 -223356.7152 191.0096 -2314.8218 -2605.9946 921491.4634 -2314.8218 -2605.9946 ENERGY: 7 27980.6008 23734.7915 5141.9525 220.6179 -347598.0130 25887.6534 0.0000 0.0000 42953.1286 -221679.2683 156.2517 -264632.3969 -223352.8554 156.2517 -2593.7691 -2341.6011 921491.4634 -2593.7691 -2341.6011 ENERGY: 8 28660.4004 21173.3706 5194.4399 243.5492 -345793.3011 26266.0174 0.0000 0.0000 42465.0707 -221790.4530 154.4763 -264255.5237 -223296.4331 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011 ENERGY: 9 20060.8537 18806.4011 5223.1938 258.7496 -344109.9403 26591.7245 0.0000 0.0000 50541.8171 -222627.2005 183.8572 -273169.0176 -223230.8087 183.8572 -1151.0633 -1886.9948 921491.4634 -1151.0633 -1886.9948 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 14350.7486 17395.0176 5234.2194 265.4605 -342745.2672 26963.6414 0.0000 0.0000 55373.6415 -223162.5382 201.4341 -278536.1796 -223232.0104 201.4341 -586.8334 -1656.6309 921491.4634 -586.8334 -1656.6309 ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0266 27435.0793 0.0000 0.0000 49899.6949 -222651.4170 181.5214 -272551.1119 -223231.3829 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296 ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2133 27945.8074 0.0000 0.0000 40727.6954 -221906.7861 148.1562 -262634.4815 -223172.5613 148.1562 -1887.2027 -1155.3187 921491.4634 -1887.2027 -1155.3187 ENERGY: 13 25810.1550 20340.2227 5243.3633 239.3557 -340247.5482 28408.4744 0.0000 0.0000 38364.5171 -221841.4601 139.5596 -260205.9772 -223110.9487 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511 ENERGY: 14 18229.5293 21618.1813 5255.0116 219.9345 -339811.4721 28840.3575 0.0000 0.0000 43120.5707 -222527.8873 156.8608 -265648.4580 -223112.7584 156.8608 -1024.8387 -790.0064 921491.4634 -1024.8387 -790.0064 ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9010 29330.1986 0.0000 0.0000 46274.3874 -222871.0550 168.3335 -269145.4424 -223114.1847 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 -265788.0222 -223107.6653 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016 ENERGY: 17 24285.5816 20685.3759 5300.2791 158.0483 -342718.3076 30497.9364 0.0000 0.0000 39857.6662 -221933.4201 144.9912 -261791.0863 -223067.7882 144.9912 -418.5180 -445.9262 921491.4634 -418.5180 -445.9262 ENERGY: 18 23242.4117 20468.5288 5310.2673 142.6286 -344641.7091 31004.0211 0.0000 0.0000 42309.0086 -222164.8431 153.9085 -264473.8517 -223068.8515 153.9085 -264.8020 -408.6301 921491.4634 -264.8020 -408.6301 ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5496 31434.4322 0.0000 0.0000 47714.3022 -222798.8271 173.5715 -270513.1293 -223071.3656 173.5715 41.9015 -392.2664 921491.4634 41.9015 -392.2664 LDB: ============= START OF LOAD BALANCING ============== 13.2886 LDB: ============== END OF LOAD BALANCING =============== 13.2887 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13.2891 TIMING: 20 CPU: 10.4654, 0.475023/step Wall: 10.4654, 0.475023/step, 0.0633365 hours remaining, 3217.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 17965.5059 22054.9968 5321.8173 125.9640 -348206.1516 31862.6111 0.0000 0.0000 47960.4281 -222914.8283 174.4669 -270875.2564 -223082.7607 174.4669 -133.8115 -346.5459 921491.4634 -133.8115 -346.5459 ENERGY: 21 24039.1423 23261.1505 5329.8150 124.9653 -349366.5698 32291.6370 0.0000 0.0000 42039.3836 -222280.4759 152.9277 -264319.8596 -223063.1337 152.9277 -740.3954 -247.6204 921491.4634 -740.3954 -247.6204 ENERGY: 22 27739.0451 24128.7772 5344.8281 128.0343 -349763.5536 32625.8383 0.0000 0.0000 37948.0934 -221848.9372 138.0447 -259797.0307 -223062.3008 138.0447 -901.2300 -130.9897 921491.4634 -901.2300 -130.9897 ENERGY: 23 23247.6166 24272.4991 5370.4269 134.1642 -349332.6447 32798.0362 0.0000 0.0000 41280.9383 -222228.9634 150.1687 -263509.9016 -223063.4053 150.1687 -121.6534 -27.8474 921491.4634 -121.6534 -27.8474 ENERGY: 24 16511.8017 23459.5972 5407.7262 142.1780 -348420.3087 32880.6042 0.0000 0.0000 47144.4570 -222873.9443 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 -347594.2602 32989.6205 0.0000 0.0000 47486.3028 -222816.2123 172.7421 -270302.5151 -223053.2179 172.7421 1272.0519 195.5279 921491.4634 1272.0519 195.5279 ENERGY: 26 23581.2555 19675.3687 5506.8492 159.5877 -347249.8435 33136.3761 0.0000 0.0000 43029.5317 -222160.8746 156.5296 -265190.4063 -223051.5348 156.5296 769.4264 319.1966 921491.4634 769.4264 319.1966 ENERGY: 27 26456.6583 17946.7066 5557.4986 167.2901 -347403.8184 33225.3823 0.0000 0.0000 42147.2259 -221903.0567 153.3200 -264050.2826 -223051.1656 153.3200 220.6605 393.1595 921491.4634 220.6605 393.1595 ENERGY: 28 21041.4521 17329.1339 5601.2360 173.7564 -347813.2806 33197.2135 0.0000 0.0000 47975.5933 -222494.8954 174.5220 -270470.4886 -223001.5673 174.5220 79.1066 399.7476 921491.4634 79.1066 399.7476 ENERGY: 29 15396.3271 18061.9472 5634.3634 178.8635 -348340.9353 33114.0513 0.0000 0.0000 52817.3032 -223138.0797 192.1348 -275955.3829 -223013.8478 192.1348 -116.7881 392.2540 921491.4634 -116.7881 392.2540 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 18751.3177 19659.9906 5655.0732 182.5488 -348790.2988 33060.9284 0.0000 0.0000 48617.0317 -222863.4083 176.8554 -271480.4400 -223014.4702 176.8554 -820.6934 415.3193 921491.4634 -820.6934 415.3193 ENERGY: 31 27694.5952 21259.1820 5664.2790 184.9293 -348929.5885 33008.3021 0.0000 0.0000 39136.7131 -221981.5878 142.3686 -261118.3009 -223012.7195 142.3686 -1451.9808 460.8912 921491.4634 -1451.9808 460.8912 ENERGY: 32 30068.2853 22087.7452 5665.1959 186.2529 -348469.1901 32843.5147 0.0000 0.0000 35956.7802 -221661.4159 130.8009 -257618.1961 -222879.6160 130.8009 -898.8256 477.0667 921491.4634 -898.8256 477.0667 ENERGY: 33 21814.4413 21866.1208 5662.7076 186.8472 -347503.8047 32533.7071 0.0000 0.0000 43073.5125 -222366.4682 156.6896 -265439.9807 -222875.1215 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050 ENERGY: 34 13147.3107 20822.2764 5661.3995 187.1344 -346393.9752 32190.4000 0.0000 0.0000 51261.5111 -223123.9431 186.4753 -274385.4542 -222873.5746 186.4753 2726.2719 368.4769 921491.4634 2726.2719 368.4769 ENERGY: 35 14939.6595 19533.2380 5664.6046 187.4826 -345707.8425 31926.7433 0.0000 0.0000 50536.7216 -222919.3929 183.8387 -273456.1145 -222870.5854 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950 ENERGY: 36 23992.4070 18619.4977 5673.2513 188.1412 -345737.5536 31727.7259 0.0000 0.0000 43465.0627 -222071.4678 158.1140 -265536.5305 -222792.6598 158.1140 1784.3269 140.1452 921491.4634 1784.3269 140.1452 ENERGY: 37 27662.2270 18555.9996 5686.0165 189.1736 -346400.2316 31489.4429 0.0000 0.0000 41035.8278 -221781.5442 149.2771 -262817.3719 -222776.0507 149.2771 189.9686 -80.8845 921491.4634 189.9686 -80.8845 ENERGY: 38 21417.9356 19485.8051 5699.4394 190.5896 -347297.8749 31169.4569 0.0000 0.0000 46867.8923 -222466.7560 170.4925 -269334.6483 -222782.6199 170.4925 -1003.8463 -364.7808 921491.4634 -1003.8463 -364.7808 ENERGY: 39 14905.2239 21194.3324 5709.6116 192.2159 -348062.9363 30838.9348 0.0000 0.0000 52072.4156 -223150.2021 189.4251 -275222.6177 -222787.6443 189.4251 -2066.3976 -633.0732 921491.4634 -2066.3976 -633.0732 TIMING: 40 CPU: 19.9581, 0.474637/step Wall: 19.9581, 0.474637/step, 0.0606481 hours remaining, 3218.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 18175.3607 23091.9465 5712.9374 193.7351 -348398.4383 30569.2891 0.0000 0.0000 47793.1194 -222862.0501 173.8582 -270655.1695 -222794.4437 173.8582 -3285.9429 -815.4643 921491.4634 -3285.9429 -815.4643 ENERGY: 41 27454.8770 24388.3754 5707.1933 194.7033 -347996.2241 30319.6952 0.0000 0.0000 37998.4751 -221932.9049 138.2280 -259931.3800 -222755.1648 138.2280 -3958.3725 -910.5637 921491.4634 -3958.3725 -910.5637 ENERGY: 42 30245.9366 24360.9625 5691.6440 194.6822 -346664.6374 29990.2515 0.0000 0.0000 34554.7185 -221626.4421 125.7006 -256181.1606 -222751.8056 125.7006 -2976.0494 -957.7117 921491.4634 -2976.0494 -957.7117 ENERGY: 43 22419.9626 22840.1581 5668.3987 193.3183 -344561.3428 29565.6876 0.0000 0.0000 41572.6524 -222301.1651 151.2299 -263873.8175 -222749.5270 151.2299 -409.4030 -982.8641 921491.4634 -409.4030 -982.8641 ENERGY: 44 13688.4096 20366.1989 5642.0670 190.5057 -342301.7069 29147.7410 0.0000 0.0000 50206.1686 -223060.6162 182.6362 -273266.7848 -222789.1130 182.6362 2147.6094 -988.8248 921491.4634 2147.6094 -988.8248 ENERGY: 45 14321.4098 17966.5587 5618.8540 186.4749 -340529.7789 28826.5124 0.0000 0.0000 50723.4104 -222886.5586 184.5178 -273609.9690 -222752.6212 184.5178 3021.8265 -984.7720 921491.4634 3021.8265 -984.7720 ENERGY: 46 21810.6587 16543.1497 5604.0209 181.6747 -339671.2260 28584.9901 0.0000 0.0000 44777.2511 -222169.4808 162.8873 -266946.7320 -222751.4827 162.8873 1989.9578 -1018.5225 921491.4634 1989.9578 -1018.5225 ENERGY: 47 25437.8367 16504.7275 5601.0153 176.7222 -339657.9451 28339.0468 0.0000 0.0000 41682.3532 -221916.2435 151.6289 -263598.5967 -222754.8500 151.6289 54.8290 -1124.4910 921491.4634 54.8290 -1124.4910 ENERGY: 48 21357.5059 17642.4096 5610.4033 172.2811 -340167.0770 28053.2905 0.0000 0.0000 44880.0446 -222451.1420 163.2613 -267331.1865 -222747.8063 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 47923.0135 -222911.8526 174.3308 -270834.8660 -222725.3129 174.3308 -3676.9793 -1433.1005 921491.4634 -3676.9793 -1433.1005 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 19512.3275 21075.3037 5656.6882 167.3307 -341202.9167 27544.8543 0.0000 0.0000 44585.1127 -222661.2996 162.1884 -267246.4123 -222726.3510 162.1884 -5131.5005 -1515.5730 921491.4634 -5131.5005 -1515.5730 ENERGY: 51 25615.9433 22157.8701 5684.9275 167.4747 -341126.1281 27328.9661 0.0000 0.0000 38129.3339 -222041.6125 138.7040 -260170.9463 -222724.6098 138.7040 -5492.8750 -1521.8809 921491.4634 -5492.8750 -1521.8809 ENERGY: 52 26599.5776 22300.8007 5710.5529 169.4115 -340421.7969 27055.6870 0.0000 0.0000 36644.3526 -221941.4146 133.3021 -258585.7672 -222664.4104 133.3021 -4033.2857 -1479.3806 921491.4634 -4033.2857 -1479.3806 ENERGY: 53 20876.6368 21508.4523 5730.1472 172.8903 -339217.4844 26725.0591 0.0000 0.0000 41780.5338 -222423.7648 151.9861 -264204.2986 -222626.8757 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 46874.2685 -222830.5812 170.5157 -269704.8497 -222622.2851 170.5157 1612.1874 -1309.5972 921491.4634 1612.1874 -1309.5972 ENERGY: 55 17325.1624 18996.7297 5745.1677 182.3524 -337579.2203 26194.8264 0.0000 0.0000 46522.3671 -222612.6145 169.2356 -269134.9816 -222618.0514 169.2356 2924.0341 -1225.8965 921491.4634 2924.0341 -1225.8965 ENERGY: 56 21834.7094 18663.5590 5743.6590 187.2691 -338017.4584 26036.1975 0.0000 0.0000 43350.8708 -222201.1935 157.6986 -265552.0643 -222594.3336 157.6986 2523.1283 -1193.8778 921491.4634 2523.1283 -1193.8778 ENERGY: 57 22701.7346 19414.2156 5740.7572 191.7056 -339107.6099 25882.7605 0.0000 0.0000 42990.4500 -222185.9864 156.3874 -265176.4364 -222571.6339 156.3874 977.8011 -1232.6113 921491.4634 977.8011 -1232.6113 ENERGY: 58 19883.4031 20861.6710 5739.1627 195.2453 -340404.3082 25718.1138 0.0000 0.0000 45412.5621 -222594.1503 165.1984 -268006.7124 -222577.8456 165.1984 -1125.6284 -1313.5157 921491.4634 -1125.6284 -1313.5157 ENERGY: 59 19374.3743 22284.0260 5740.2029 197.5683 -341451.8760 25574.1727 0.0000 0.0000 45544.2647 -222737.2670 165.6775 -268281.5317 -222582.7244 165.6775 -3411.1337 -1378.9660 921491.4634 -3411.1337 -1378.9660 TIMING: 60 CPU: 29.4404, 0.474116/step Wall: 29.4404, 0.474116/step, 0.0579476 hours remaining, 3218.781250 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 23017.6821 5743.3644 198.4364 -341915.2510 25462.3565 0.0000 0.0000 41666.5931 -222377.2554 151.5716 -264043.8485 -222570.6179 151.5716 -5200.1105 -1391.6025 921491.4634 -5200.1105 -1391.6025 ENERGY: 61 26674.7927 22795.6788 5746.9986 197.7625 -341507.2981 25336.2700 0.0000 0.0000 38754.3265 -222001.4691 140.9776 -260755.7955 -222554.3355 140.9776 -5512.1721 -1343.6393 921491.4634 -5512.1721 -1343.6393 ENERGY: 62 23713.3996 21736.8997 5748.3994 195.5102 -340178.4243 25148.9604 0.0000 0.0000 41422.2906 -222212.9643 150.6829 -263635.2549 -222552.0910 150.6829 -3887.3629 -1256.6182 921491.4634 -3887.3629 -1256.6182 ENERGY: 63 17514.2895 20290.2285 5745.1998 191.8569 -338254.7871 24925.5375 0.0000 0.0000 46858.5845 -222729.0904 170.4587 -269587.6749 -222547.7679 170.4587 -1126.2163 -1146.3291 921491.4634 -1126.2163 -1146.3291 ENERGY: 64 15617.7658 18981.2685 5735.7991 187.1747 -336395.9951 24738.7760 0.0000 0.0000 48293.1728 -222842.0381 175.6773 -271135.2110 -222561.4987 175.6773 1265.5617 -1044.2089 921491.4634 1265.5617 -1044.2089 ENERGY: 65 19705.6386 18234.5067 5720.3377 182.0597 -335286.5203 24621.7011 0.0000 0.0000 44429.9443 -222392.3322 161.6239 -266822.2765 -222559.5547 161.6239 2327.6923 -981.2891 921491.4634 2327.6923 -981.2891 ENERGY: 66 23379.3196 18178.8888 5700.6417 177.0884 -335167.4130 24541.0361 0.0000 0.0000 41150.1724 -222040.2660 149.6930 -263190.4384 -222559.7129 149.6930 2143.8305 -1012.9654 921491.4634 2143.8305 -1012.9654 ENERGY: 67 21519.5823 18700.7266 5680.7505 172.8625 -335835.2248 24451.2304 0.0000 0.0000 43013.1051 -222296.9672 156.4699 -265310.0724 -222563.8339 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 46695.1030 -222777.0707 169.8640 -269472.1737 -222563.1960 169.8640 -533.1231 -1350.2483 921491.4634 -533.1231 -1350.2483 ENERGY: 69 18842.4750 20094.5655 5659.7335 168.3399 -337777.7071 24286.5633 0.0000 0.0000 45946.9669 -222779.0629 167.1424 -268726.0298 -222564.0335 167.1424 -2779.5017 -1554.6030 921491.4634 -2779.5017 -1554.6030 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 24924.5824 20195.1314 5665.1982 168.3680 -338344.4668 24244.1912 0.0000 0.0000 40895.8146 -222251.1809 148.7677 -263146.9956 -222565.8443 148.7677 -4812.4046 -1724.3819 921491.4634 -4812.4046 -1724.3819 ENERGY: 71 28189.8264 19687.0901 5681.7657 169.8512 -338280.6764 24173.9254 0.0000 0.0000 38448.3172 -221929.9004 139.8644 -260378.2176 -222566.4521 139.8644 -5473.5667 -1853.2190 921491.4634 -5473.5667 -1853.2190 ENERGY: 72 23727.6572 18857.6814 5706.8665 172.6037 -337528.2067 24038.3798 0.0000 0.0000 42738.3502 -222286.6679 155.4704 -265025.0181 -222525.8451 155.4704 -4315.3029 -1947.4862 921491.4634 -4315.3029 -1947.4862 ENERGY: 73 16493.2848 18282.5326 5736.5768 176.3701 -336410.7714 23875.1232 0.0000 0.0000 48993.3019 -222853.5819 178.2242 -271846.8837 -222501.3405 178.2242 -2196.1796 -1993.4479 921491.4634 -2196.1796 -1993.4479 ENERGY: 74 14920.3256 18445.5881 5765.7962 180.7323 -335459.2340 23754.9617 0.0000 0.0000 49505.8491 -222885.9810 180.0887 -272391.8301 -222496.3765 180.0887 -495.0839 -2003.1168 921491.4634 -495.0839 -2003.1168 ENERGY: 75 19899.6434 19448.4298 5789.8058 185.2404 -335174.0289 23698.7353 0.0000 0.0000 43811.0535 -222341.1208 159.3726 -266152.1742 -222492.3615 159.3726 105.3885 -2013.1492 921491.4634 105.3885 -2013.1492 ENERGY: 76 24088.0852 20909.5964 5804.9697 189.4305 -335690.6754 23665.5789 0.0000 0.0000 39065.9953 -221967.0192 142.1114 -261033.0145 -222445.7223 142.1114 -89.2494 -2070.9252 921491.4634 -89.2494 -2070.9252 ENERGY: 77 22199.2674 22223.0497 5809.9321 192.8995 -336701.6737 23613.9739 0.0000 0.0000 40464.2914 -222198.2596 147.1980 -262662.5510 -222417.3393 147.1980 -599.8258 -2169.1062 921491.4634 -599.8258 -2169.1062 ENERGY: 78 17886.0018 22851.3492 5805.4285 195.2662 -337741.3158 23553.3821 0.0000 0.0000 44753.0526 -222696.8353 162.7993 -267449.8879 -222421.1608 162.7993 -1412.5336 -2278.9367 921491.4634 -1412.5336 -2278.9367 ENERGY: 79 18108.1443 22595.1005 5794.6681 196.2478 -338412.9960 23516.3124 0.0000 0.0000 45459.4052 -222743.1177 165.3688 -268202.5228 -222423.9077 165.3688 -2660.1326 -2353.4764 921491.4634 -2660.1326 -2353.4764 TIMING: 80 CPU: 38.9111, 0.473531/step Wall: 38.9111, 0.473531/step, 0.0552453 hours remaining, 3218.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 23193.1683 21560.0612 5781.8893 195.6591 -338486.0881 23496.1344 0.0000 0.0000 41930.4060 -222328.7698 152.5313 -264259.1758 -222421.6004 152.5313 -3928.2140 -2382.1056 921491.4634 -3928.2140 -2382.1056 ENERGY: 81 26423.0615 20084.9470 5771.1022 193.5009 -337763.9086 23440.7321 0.0000 0.0000 39839.6519 -222010.9131 144.9257 -261850.5649 -222384.6119 144.9257 -4377.6860 -2356.2322 921491.4634 -4377.6860 -2356.2322 ENERGY: 82 23281.9358 18596.7907 5764.2397 189.9463 -336325.0808 23318.6737 0.0000 0.0000 42895.4652 -222278.0294 156.0419 -265173.4945 -222383.3811 156.0419 -3616.8099 -2297.6228 921491.4634 -3616.8099 -2297.6228 ENERGY: 83 17463.4115 17611.3784 5761.4800 185.4557 -334548.5449 23165.5264 0.0000 0.0000 47631.4997 -222729.7932 173.2703 -270361.2929 -222380.8000 173.2703 -2245.6201 -2209.9239 921491.4634 -2245.6201 -2209.9239 ENERGY: 84 15692.0180 17521.7593 5761.2958 180.7102 -333070.6344 23043.3534 0.0000 0.0000 48072.9173 -222798.5803 174.8761 -270871.4976 -222420.9193 174.8761 -1264.6407 -2119.1646 921491.4634 -1264.6407 -2119.1646 ENERGY: 85 19034.4747 18377.7082 5761.3316 176.5397 -332350.3363 22972.2187 0.0000 0.0000 43641.9415 -222386.1218 158.7574 -266028.0633 -222396.4599 158.7574 -1101.4911 -2031.8233 921491.4634 -1101.4911 -2031.8233 ENERGY: 86 22361.2995 19720.3241 5758.5583 173.6091 -332514.8437 22921.5212 0.0000 0.0000 39480.2342 -222099.2974 143.6182 -261579.5316 -222396.4730 143.6182 -1408.4308 -1992.0456 921491.4634 -1408.4308 -1992.0456 ENERGY: 87 21898.5872 20858.8153 5750.7775 172.4431 -333299.4428 22859.7331 0.0000 0.0000 39513.3018 -222245.7848 143.7385 -261759.0865 -222398.3223 143.7385 -1739.2135 -2002.6067 921491.4634 -1739.2135 -2002.6067 ENERGY: 88 19807.2124 21236.1263 5737.2297 173.3188 -334313.4193 22793.0785 0.0000 0.0000 42007.3338 -222559.1199 152.8111 -264566.4537 -222408.9128 152.8111 -2036.3959 -2043.8955 921491.4634 -2036.3959 -2043.8955 ENERGY: 89 20138.2921 20745.5547 5719.3133 176.3160 -335202.8321 22743.6988 0.0000 0.0000 43113.7496 -222565.9075 156.8360 -265679.6571 -222389.0013 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 -222345.4870 154.1583 -264723.1628 -222389.2092 154.1583 -2670.9832 -2080.5818 921491.4634 -2670.9832 -2080.5818 ENERGY: 91 23737.5988 18627.1146 5683.0577 187.2277 -335678.4157 22643.5818 0.0000 0.0000 42539.3829 -222260.4521 154.7466 -264799.8351 -222388.3580 154.7466 -2499.0954 -2078.8099 921491.4634 -2499.0954 -2078.8099 ENERGY: 92 21523.8221 18060.4537 5672.6738 194.0387 -335129.0786 22543.7115 0.0000 0.0000 44665.3078 -222469.0710 162.4801 -267134.3788 -222389.6060 162.4801 -1910.9683 -2078.9076 921491.4634 -1910.9683 -2078.9076 ENERGY: 93 18788.3598 18281.5995 5671.3717 200.9119 -334319.2924 22433.7892 0.0000 0.0000 46311.8832 -222631.3772 168.4699 -268943.2604 -222367.8863 168.4699 -1385.1718 -2068.2565 921491.4634 -1385.1718 -2068.2565 ENERGY: 94 18530.9327 19242.9915 5679.4418 207.1113 -333693.3061 22351.2077 0.0000 0.0000 45144.9170 -222536.7041 164.2248 -267681.6211 -222367.0866 164.2248 -1347.2600 -2063.4575 921491.4634 -1347.2600 -2063.4575 ENERGY: 95 20040.4584 20654.3436 5695.3527 212.0382 -333603.6977 22302.2586 0.0000 0.0000 42387.6997 -222311.5464 154.1948 -264699.2461 -222367.4635 154.1948 -1793.7082 -2083.6407 921491.4634 -1793.7082 -2083.6407 ENERGY: 96 20584.1063 22050.3788 5716.0483 215.1945 -334091.8991 22265.7317 0.0000 0.0000 40970.7076 -222289.7318 149.0402 -263260.4394 -222356.3662 149.0402 -2389.6990 -2142.8256 921491.4634 -2389.6990 -2142.8256 ENERGY: 97 19809.1308 22949.2011 5737.7476 216.2279 -334886.9640 22225.8322 0.0000 0.0000 41505.2397 -222443.5847 150.9847 -263948.8244 -222346.5817 150.9847 -2891.9374 -2214.1665 921491.4634 -2891.9374 -2214.1665 ENERGY: 98 19979.7556 22958.8353 5756.3117 214.8681 -335616.8431 22188.2114 0.0000 0.0000 41993.4226 -222525.4384 152.7605 -264518.8609 -222347.6399 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 41425.1768 -222391.5265 150.6934 -263816.7033 -222348.0706 150.6934 -3235.8098 -2296.7688 921491.4634 -3235.8098 -2296.7688 LDB: ============= START OF LOAD BALANCING ============== 51.2049 LDB: Largest compute 200 load 0.431239 is 1.2% of average load 36.786816 LDB: Average compute 0.051555 is 0.1% of average load 36.786816 LDB: Partitioning computes with target load 3.678682 LDB: Increased migratable compute count from 2736 to 2736 LDB: Largest unpartitionable compute is 0.055512 LDB: ============== END OF LOAD BALANCING =============== 51.2071 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51.208 Info: Initial time: 4 CPUs 0.474043 s/step 5.48661 days/ns 3219.37 MB memory TIMING: 100 CPU: 48.373, 0.473098/step Wall: 48.373, 0.473098/step, 0.0525664 hours remaining, 3219.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 23587.3020 20475.3728 5773.0376 205.1509 -335896.4623 22125.7987 0.0000 0.0000 41455.8050 -222273.9952 150.8048 -263729.8003 -222326.1727 150.8048 -2788.3920 -2294.3880 921491.4634 -2788.3920 -2294.3880 ENERGY: 101 22287.2999 18933.8501 5770.3900 197.5201 -335238.2413 22065.3980 0.0000 0.0000 43590.2956 -222393.4876 158.5695 -265983.7832 -222319.4708 158.5695 -1880.2674 -2262.6847 921491.4634 -1880.2674 -2262.6847 ENERGY: 102 19420.3335 17951.6560 5762.8059 188.8891 -334088.2234 21980.7895 0.0000 0.0000 46153.7217 -222630.0276 167.8946 -268783.7493 -222317.3983 167.8946 -924.5795 -2215.2272 921491.4634 -924.5795 -2215.2272 ENERGY: 103 18429.6589 17794.2510 5753.5002 180.0834 -332765.4445 21898.9792 0.0000 0.0000 46061.5884 -222647.3836 167.5594 -268708.9719 -222315.0117 167.5594 -521.9323 -2162.1475 921491.4634 -521.9323 -2162.1475 ENERGY: 104 20135.5161 18313.1191 5745.4365 171.9705 -331716.6192 21838.6802 0.0000 0.0000 43114.8218 -222397.0749 156.8399 -265511.8967 -222300.0343 156.8399 -904.7452 -2132.5694 921491.4634 -904.7452 -2132.5694 ENERGY: 105 21674.8146 19112.5119 5740.5773 165.3638 -331353.5904 21791.8563 0.0000 0.0000 40663.3131 -222205.1534 147.9220 -262868.4665 -222297.2863 147.9220 -1781.0302 -2140.0925 921491.4634 -1781.0302 -2140.0925 ENERGY: 106 20688.3524 19760.1603 5739.0355 160.9482 -331684.6911 21743.4748 0.0000 0.0000 41270.8908 -222321.8290 150.1322 -263592.7198 -222299.8104 150.1322 -2687.8654 -2192.8737 921491.4634 -2687.8654 -2192.8737 ENERGY: 107 18828.1850 20041.3660 5739.7936 159.1631 -332486.5660 21693.8616 0.0000 0.0000 43452.4230 -222571.7736 158.0680 -266024.1966 -222302.3925 158.0680 -3435.4055 -2264.9714 921491.4634 -3435.4055 -2264.9714 ENERGY: 108 19374.7526 19955.6335 5740.9974 160.1493 -333435.9264 21654.4582 0.0000 0.0000 43952.1727 -222597.7627 159.8859 -266549.9354 -222305.0566 159.8859 -3989.5483 -2325.7046 921491.4634 -3989.5483 -2325.7046 ENERGY: 109 22394.0521 19651.8555 5740.7059 163.7566 -334323.6679 21623.9120 0.0000 0.0000 42380.9037 -222368.4821 154.1701 -264749.3858 -222289.2484 154.1701 -4162.2877 -2354.5142 921491.4634 -4162.2877 -2354.5142 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 24310.7312 19315.3191 5736.8740 169.5643 -334907.1601 21583.6717 0.0000 0.0000 41568.0397 -222222.9601 151.2131 -263790.9998 -222288.3779 151.2131 -3608.1962 -2356.1915 921491.4634 -3608.1962 -2356.1915 ENERGY: 111 22660.5936 19186.3867 5728.6091 176.9885 -335028.8262 21518.8536 0.0000 0.0000 43385.4033 -222371.9912 157.8242 -265757.3945 -222286.8998 157.8242 -2331.3777 -2338.2312 921491.4634 -2331.3777 -2338.2312 ENERGY: 112 19381.8200 19463.5169 5716.4074 185.3624 -334677.6374 21440.9489 0.0000 0.0000 45860.8183 -222628.7634 166.8291 -268489.5818 -222302.4569 166.8291 -894.2293 -2309.1963 921491.4634 -894.2293 -2309.1963 ENERGY: 113 18216.1582 20180.8083 5702.4491 194.0323 -334046.4825 21376.2232 0.0000 0.0000 45761.5814 -222615.2301 166.4681 -268376.8114 -222273.7402 166.4681 -55.6425 -2273.8625 921491.4634 -55.6425 -2273.8625 ENERGY: 114 19843.9972 21062.4095 5689.3793 202.2945 -333472.4288 21337.7637 0.0000 0.0000 42964.6869 -222371.8978 156.2937 -265336.5847 -222272.2453 156.2937 -128.5963 -2261.6571 921491.4634 -128.5963 -2261.6571 ENERGY: 115 21448.4484 21679.6562 5680.2429 209.5308 -333239.9679 21316.4507 0.0000 0.0000 40710.1056 -222195.5333 148.0922 -262905.6388 -222272.7007 148.0922 -905.3247 -2296.5621 921491.4634 -905.3247 -2296.5621 ENERGY: 116 20838.2582 21694.4196 5677.2615 215.2237 -333429.0365 21301.4964 0.0000 0.0000 41385.0930 -222317.2842 150.5476 -263702.3773 -222276.5257 150.5476 -2000.5239 -2380.1423 921491.4634 -2000.5239 -2380.1423 ENERGY: 117 19309.7303 21105.1712 5681.4214 219.0426 -333858.2251 21295.0742 0.0000 0.0000 43733.0002 -222514.7854 159.0886 -266247.7855 -222254.7024 159.0886 -3196.9892 -2479.5443 921491.4634 -3196.9892 -2479.5443 ENERGY: 118 19488.7485 20180.1711 5691.5867 220.7069 -334305.8415 21303.6951 0.0000 0.0000 44852.5143 -222568.4189 163.1611 -267420.9333 -222257.5957 163.1611 -4287.8518 -2560.8627 921491.4634 -4287.8518 -2560.8627 ENERGY: 119 21608.8170 19327.4368 5705.7183 220.1523 -334582.5765 21318.6507 0.0000 0.0000 43971.5397 -222430.2617 159.9564 -266401.8014 -222258.7218 159.9564 -4948.0951 -2603.4635 921491.4634 -4948.0951 -2603.4635 LDB: ============= START OF LOAD BALANCING ============== 60.6512 LDB: ============== END OF LOAD BALANCING =============== 60.6513 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60.6517 TIMING: 120 CPU: 57.8136, 0.472028/step Wall: 57.8136, 0.472028/step, 0.0498252 hours remaining, 3219.542969 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 -334559.3221 21317.8986 0.0000 0.0000 42838.0029 -222342.5512 155.8329 -265180.5542 -222260.9695 155.8329 -4802.3839 -2609.8233 921491.4634 -4802.3839 -2609.8233 ENERGY: 121 22753.8286 18833.9839 5735.1155 213.1885 -334109.3888 21287.1663 0.0000 0.0000 42902.9081 -222383.1978 156.0690 -265286.1060 -222238.8458 156.0690 -3789.7330 -2573.0323 921491.4634 -3789.7330 -2573.0323 ENERGY: 122 20911.3204 19183.7910 5744.9150 207.6394 -333246.0912 21235.0876 0.0000 0.0000 43471.2678 -222492.0700 158.1365 -265963.3378 -222236.2050 158.1365 -2259.2351 -2503.9466 921491.4634 -2259.2351 -2503.9466 ENERGY: 123 19716.6566 19702.2261 5748.9495 201.5075 -332195.6666 21181.3173 0.0000 0.0000 43159.1485 -222485.8612 157.0011 -265645.0097 -222233.3018 157.0011 -827.7758 -2423.1752 921491.4634 -827.7758 -2423.1752 ENERGY: 124 19701.7330 20151.8502 5747.1965 195.4812 -331340.9824 21138.0468 0.0000 0.0000 42008.6528 -222398.0219 152.8159 -264406.6748 -222234.8511 152.8159 8.3516 -2371.2952 921491.4634 8.3516 -2371.2952 ENERGY: 125 19961.8489 20319.7042 5741.5018 190.2907 -331002.3875 21106.9631 0.0000 0.0000 41347.6159 -222334.4630 150.4113 -263682.0789 -222218.5353 150.4113 16.1240 -2370.5229 921491.4634 16.1240 -2370.5229 ENERGY: 126 19913.8780 20060.3740 5734.4100 186.3237 -331257.3388 21089.4917 0.0000 0.0000 41888.6055 -222384.2558 152.3792 -264272.8613 -222220.0406 152.3792 -757.3345 -2430.8872 921491.4634 -757.3345 -2430.8872 ENERGY: 127 20034.1247 19457.5519 5728.8730 183.8512 -331985.2681 21088.4980 0.0000 0.0000 43047.2719 -222445.0974 156.5941 -265492.3693 -222223.2519 156.5941 -2122.5054 -2533.3235 921491.4634 -2122.5054 -2533.3235 ENERGY: 128 20681.9268 18818.3078 5727.0308 182.9174 -332977.2827 21101.0436 0.0000 0.0000 44006.3124 -222459.7438 160.0829 -266466.0562 -222232.5707 160.0829 -3698.9565 -2655.1908 921491.4634 -3698.9565 -2655.1908 ENERGY: 129 21368.2886 18554.7976 5729.8505 183.4688 -333997.8249 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 21553.6087 18898.7761 5736.4508 185.0194 -334776.0136 21118.0423 0.0000 0.0000 44811.1497 -222472.9667 163.0106 -267284.1164 -222216.5364 163.0106 -5536.0555 -2842.3154 921491.4634 -5536.0555 -2842.3154 ENERGY: 131 21530.9956 19804.6628 5745.0872 187.0957 -335083.2643 21105.7069 0.0000 0.0000 44221.5103 -222488.2059 160.8657 -266709.7162 -222215.1804 160.8657 -5164.7864 -2872.9597 921491.4634 -5164.7864 -2872.9597 ENERGY: 132 21696.5184 20951.9797 5753.4447 189.2233 -334841.7369 21081.3851 0.0000 0.0000 42732.1266 -222437.0591 155.4477 -265169.1857 -222222.8147 155.4477 -4015.6411 -2856.5553 921491.4634 -4015.6411 -2856.5553 ENERGY: 133 21569.7011 21939.4305 5759.4053 191.1377 -334187.7139 21049.8506 0.0000 0.0000 41346.5714 -222331.6173 150.4075 -263678.1887 -222209.0243 150.4075 -2436.6193 -2806.2333 921491.4634 -2436.6193 -2806.2333 ENERGY: 134 20380.1719 22407.7421 5761.0449 192.4922 -333420.8524 21018.0949 0.0000 0.0000 41320.1608 -222341.1456 150.3114 -263661.3065 -222206.0449 150.3114 -846.9780 -2759.4267 921491.4634 -846.9780 -2759.4267 ENERGY: 135 18735.1491 22221.9400 5757.7067 193.2251 -332860.3439 20999.0422 0.0000 0.0000 42497.1276 -222456.1531 154.5929 -264953.2808 -222204.4871 154.5929 191.9084 -2745.1432 921491.4634 191.9084 -2745.1432 ENERGY: 136 18381.4538 21453.0791 5750.0867 193.4037 -332655.7485 21006.3295 0.0000 0.0000 43348.3540 -222523.0417 157.6894 -265871.3957 -222211.0693 157.6894 198.1852 -2776.3542 921491.4634 198.1852 -2776.3542 ENERGY: 137 19975.5715 20347.8312 5740.3098 193.2572 -332832.5916 21040.1067 0.0000 0.0000 43092.4469 -222443.0683 156.7585 -265535.5151 -222209.8937 156.7585 -927.2502 -2841.0684 921491.4634 -927.2502 -2841.0684 ENERGY: 138 21874.8524 19195.4801 5730.8549 192.8766 -333203.4341 21083.5324 0.0000 0.0000 42784.9638 -222340.8738 155.6399 -265125.8377 -222213.1815 155.6399 -2704.7054 -2927.3525 921491.4634 -2704.7054 -2927.3525 ENERGY: 139 22116.0296 18330.1124 5724.2506 192.4679 -333575.3361 21115.6333 0.0000 0.0000 43705.6788 -222391.1635 158.9892 -266096.8423 -222217.3488 158.9892 -4443.4107 -3015.1528 921491.4634 -4443.4107 -3015.1528 TIMING: 140 CPU: 67.2487, 0.471758/step Wall: 67.2487, 0.471758/step, 0.0471758 hours remaining, 3219.742188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 20992.5977 17997.1577 5722.1741 192.2140 -333726.9441 21127.4061 0.0000 0.0000 45144.2513 -222551.1433 164.2224 -267695.3946 -222224.0361 164.2224 -5617.7627 -3080.3638 921491.4634 -5617.7627 -3080.3638 ENERGY: 141 20605.2148 18251.9195 5725.3083 192.2642 -333525.1324 21120.3061 0.0000 0.0000 45039.8863 -222590.2331 163.8427 -267630.1195 -222215.3920 163.8427 -6017.5039 -3087.0005 921491.4634 -6017.5039 -3087.0005 ENERGY: 142 21702.7401 18860.4298 5732.9228 192.6003 -332879.0280 21093.2714 0.0000 0.0000 42868.0673 -222428.9963 155.9422 -265297.0635 -222213.3920 155.9422 -5532.0376 -3029.5546 921491.4634 -5532.0376 -3029.5546 ENERGY: 143 22457.6180 19468.7636 5743.5741 193.1827 -331957.5931 21040.0378 0.0000 0.0000 40797.9947 -222256.4223 148.4119 -263054.4170 -222209.6223 148.4119 -4179.8277 -2928.5087 921491.4634 -4179.8277 -2928.5087 ENERGY: 144 21007.3339 19787.0058 5755.2166 193.9151 -331097.8395 20965.2215 0.0000 0.0000 41087.3101 -222301.8365 149.4643 -263389.1467 -222194.0941 149.4643 -2265.2408 -2825.3504 921491.4634 -2265.2408 -2825.3504 ENERGY: 145 18390.7599 19760.7603 5765.7577 194.6436 -330692.1921 20892.9233 0.0000 0.0000 43191.0817 -222496.2656 157.1173 -265687.3474 -222180.9593 157.1173 -495.5029 -2742.5238 921491.4634 -495.5029 -2742.5238 ENERGY: 146 17494.3905 19517.0965 5773.0763 195.1974 -330883.4474 20850.7305 0.0000 0.0000 44468.0625 -222584.8937 161.7626 -267052.9563 -222180.0853 161.7626 380.5832 -2698.3695 921491.4634 380.5832 -2698.3695 ENERGY: 147 19349.0815 19284.4053 5776.1299 195.3841 -331633.2791 20843.7953 0.0000 0.0000 43729.9296 -222454.5535 159.0775 -266184.4831 -222180.7856 159.0775 12.4496 -2697.6200 921491.4634 12.4496 -2697.6200 ENERGY: 148 21731.1609 19240.1452 5775.1361 195.0156 -332748.3461 20852.0478 0.0000 0.0000 42647.1432 -222307.6973 155.1386 -264954.8405 -222173.9044 155.1386 -1313.5162 -2742.2255 921491.4634 -1313.5162 -2742.2255 ENERGY: 149 22154.0981 19476.6233 5771.6403 193.9272 -333952.9657 20853.5364 0.0000 0.0000 43165.2618 -222337.8786 157.0234 -265503.1404 -222149.8014 157.0234 -2998.4811 -2814.2281 921491.4634 -2998.4811 -2814.2281 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 21015.8992 19956.3835 5767.3089 192.0924 -334899.3755 20845.5771 0.0000 0.0000 44606.5896 -222515.5247 162.2665 -267122.1143 -222153.2668 162.2665 -4472.9374 -2881.9211 921491.4634 -4472.9374 -2881.9211 ENERGY: 151 20656.1100 20586.9276 5763.7530 189.5631 -335303.4339 20835.7247 0.0000 0.0000 44710.6378 -222560.7178 162.6450 -267271.3556 -222155.1382 162.6450 -5407.8407 -2907.6331 921491.4634 -5407.8407 -2907.6331 ENERGY: 152 21757.0223 21203.4202 5761.8055 186.4838 -335072.1089 20820.7501 0.0000 0.0000 42914.6704 -222427.9566 156.1118 -265342.6270 -222175.0518 156.1118 -5552.0272 -2878.0876 921491.4634 -5552.0272 -2878.0876 ENERGY: 153 22396.4537 21618.6021 5761.5688 183.0547 -334307.6861 20787.1624 0.0000 0.0000 41296.2809 -222264.5634 150.2245 -263560.8444 -222152.0207 150.2245 -4765.4777 -2800.4122 921491.4634 -4765.4777 -2800.4122 ENERGY: 154 20952.1343 21640.3345 5761.9239 179.5647 -333344.9136 20735.3659 0.0000 0.0000 41746.1291 -222329.4611 151.8609 -264075.5902 -222148.7918 151.8609 -3178.1875 -2707.3606 921491.4634 -3178.1875 -2707.3606 ENERGY: 155 18734.5491 21249.5938 5761.4993 176.3183 -332564.0956 20691.4723 0.0000 0.0000 43448.4574 -222502.2054 158.0535 -265950.6628 -222145.9857 158.0535 -1408.3065 -2623.9033 921491.4634 -1408.3065 -2623.9033 ENERGY: 156 18312.4483 20599.9072 5758.8570 173.6449 -332218.9145 20684.3829 0.0000 0.0000 44137.5522 -222552.1220 160.5603 -266689.6742 -222166.8049 160.5603 -219.5096 -2571.5313 921491.4634 -219.5096 -2571.5313 ENERGY: 157 20043.0837 19943.2664 5753.0947 171.8900 -332363.0657 20715.7864 0.0000 0.0000 43325.6933 -222410.2511 157.6070 -265735.9445 -222155.5010 157.6070 -38.8543 -2554.7665 921491.4634 -38.8543 -2554.7665 ENERGY: 158 21695.0847 19425.3238 5743.5667 171.3409 -332829.8101 20761.5805 0.0000 0.0000 42713.6819 -222319.2316 155.3806 -265032.9136 -222157.3221 155.3806 -715.5936 -2586.7969 921491.4634 -715.5936 -2586.7969 ENERGY: 159 21695.6536 19084.6409 5730.9315 172.1899 -333376.4006 20800.7929 0.0000 0.0000 43483.6004 -222408.5914 158.1814 -265892.1917 -222160.0970 158.1814 -1882.1013 -2660.7875 921491.4634 -1882.1013 -2660.7875 TIMING: 160 CPU: 76.6707, 0.471098/step Wall: 76.6707, 0.471098/step, 0.0444926 hours remaining, 3220.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 21093.2843 18859.3046 5717.0749 174.4916 -333735.9156 20833.5471 0.0000 0.0000 44515.8596 -222542.3535 161.9365 -267058.2131 -222175.6788 161.9365 -3202.8705 -2752.7604 921491.4634 -3202.8705 -2752.7604 ENERGY: 161 21561.6002 18685.5960 5704.9782 178.2042 -333710.7598 20865.7132 0.0000 0.0000 44220.7113 -222493.9568 160.8628 -266714.6681 -222160.9740 160.8628 -4385.1102 -2823.4851 921491.4634 -4385.1102 -2823.4851 ENERGY: 162 22512.8125 18508.1493 5697.2826 183.0024 -333202.6498 20887.8856 0.0000 0.0000 43070.6067 -222342.9106 156.6790 -265413.5173 -222161.4908 156.6790 -5004.1554 -2859.8870 921491.4634 -5004.1554 -2859.8870 ENERGY: 163 21937.9852 18346.8658 5696.1509 188.4544 -332368.8226 20884.6195 0.0000 0.0000 43005.6962 -222309.0506 156.4429 -265314.7468 -222160.7803 156.4429 -4776.8220 -2868.7270 921491.4634 -4776.8220 -2868.7270 ENERGY: 164 19652.8065 18261.0401 5702.5306 194.0206 -331567.4469 20861.9109 0.0000 0.0000 44426.5344 -222468.6038 161.6115 -266895.1382 -222170.9034 161.6115 -3836.1732 -2870.4449 921491.4634 -3836.1732 -2870.4449 ENERGY: 165 18074.0951 18343.8151 5716.1638 199.2019 -331183.0465 20849.6742 0.0000 0.0000 45425.8564 -222574.2401 165.2468 -268000.0964 -222153.1698 165.2468 -2737.5185 -2867.1446 921491.4634 -2737.5185 -2867.1446 ENERGY: 166 18979.7068 18650.1655 5734.9735 203.3281 -331407.1001 20870.8939 0.0000 0.0000 44483.6889 -222484.3435 161.8194 -266968.0324 -222151.2327 161.8194 -1964.3635 -2870.3839 921491.4634 -1964.3635 -2870.3839 ENERGY: 167 21026.8306 19216.2868 5755.9248 205.8794 -332212.1860 20917.6388 0.0000 0.0000 42775.8061 -222313.8195 155.6066 -265089.6256 -222150.5298 155.6066 -1671.2498 -2889.5868 921491.4634 -1671.2498 -2889.5868 ENERGY: 168 21619.4181 19999.6889 5775.3367 206.4584 -333382.4927 20963.4338 0.0000 0.0000 42492.3349 -222325.8219 154.5754 -264818.1568 -222149.7710 154.5754 -1735.9904 -2933.5976 921491.4634 -1735.9904 -2933.5976 ENERGY: 169 20648.4665 20870.4069 5789.9166 204.9287 -334596.5071 20994.5722 0.0000 0.0000 43600.1909 -222488.0254 158.6055 -266088.2163 -222133.5318 158.6055 -2095.8776 -2988.7947 921491.4634 -2095.8776 -2988.7947 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 20485.0014 21574.3800 5797.0542 201.1981 -335480.2502 21017.8094 0.0000 0.0000 43834.2688 -222570.5385 159.4570 -266404.8072 -222135.2423 159.4570 -2696.1967 -3030.4960 921491.4634 -2696.1967 -3030.4960 ENERGY: 171 22225.3641 21884.1725 5796.1347 195.5169 -335757.0015 21036.7488 0.0000 0.0000 42205.8539 -222413.2107 153.5333 -264619.0646 -222135.5895 153.5333 -3373.1626 -3035.3577 921491.4634 -3373.1626 -3035.3577 ENERGY: 172 23612.5241 21689.2903 5788.4217 188.3823 -335345.7506 21036.2039 0.0000 0.0000 40787.7256 -222243.2028 148.3745 -263030.9284 -222132.3044 148.3745 -3754.4379 -3004.4812 921491.4634 -3754.4379 -3004.4812 ENERGY: 173 22089.5491 21081.4669 5776.7002 180.5475 -334414.6775 21003.0505 0.0000 0.0000 41986.3985 -222296.9648 152.7350 -264283.3633 -222121.1463 152.7350 -3608.5985 -2944.3813 921491.4634 -3608.5985 -2944.3813 ENERGY: 174 18699.8471 20250.6915 5763.7521 172.7179 -333314.9339 20954.5022 0.0000 0.0000 44924.4952 -222548.9280 163.4230 -267473.4232 -222120.6681 163.4230 -3086.0086 -2871.4630 921491.4634 -3086.0086 -2871.4630 ENERGY: 175 17219.9374 19455.5734 5752.1494 165.6559 -332464.6994 20928.3118 0.0000 0.0000 46291.0144 -222652.0571 168.3940 -268943.0715 -222120.1888 168.3940 -2676.4054 -2794.4451 921491.4634 -2676.4054 -2794.4451 ENERGY: 176 19195.1038 18891.7629 5743.5896 160.0071 -332124.2129 20943.2095 0.0000 0.0000 44722.5120 -222468.0281 162.6882 -267190.5401 -222127.3372 162.6882 -2658.3220 -2727.5044 921491.4634 -2658.3220 -2727.5044 ENERGY: 177 21863.3195 18664.1735 5738.9484 156.2659 -332371.2414 20981.6518 0.0000 0.0000 42714.2624 -222252.6198 155.3827 -264966.8822 -222125.5139 155.3827 -2870.6845 -2681.8089 921491.4634 -2870.6845 -2681.8089 ENERGY: 178 21917.7900 18733.9559 5737.6245 154.5770 -332975.2978 21015.2133 0.0000 0.0000 43101.1544 -222314.9827 156.7902 -265416.1371 -222126.1324 156.7902 -2936.2256 -2665.7683 921491.4634 -2936.2256 -2665.7683 ENERGY: 179 20058.5720 19018.0840 5738.2698 154.9022 -333648.1822 21038.3004 0.0000 0.0000 45070.9164 -222569.1375 163.9556 -267640.0539 -222127.1796 163.9556 -2805.2708 -2668.3444 921491.4634 -2805.2708 -2668.3444 TIMING: 180 CPU: 86.0815, 0.470538/step Wall: 86.0815, 0.470538/step, 0.0418256 hours remaining, 3220.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 19770.2943 19384.7964 5738.8341 156.9935 -334084.3526 21065.2916 0.0000 0.0000 45324.2214 -222643.9212 164.8771 -267968.1426 -222142.6345 164.8771 -2684.8630 -2671.3561 921491.4634 -2684.8630 -2671.3561 ENERGY: 181 22122.8095 19693.8084 5737.3498 160.4696 -334134.1969 21097.1422 0.0000 0.0000 42906.0429 -222416.5746 156.0804 -265322.6175 -222134.4682 156.0804 -2655.0379 -2656.7564 921491.4634 -2655.0379 -2656.7564 ENERGY: 182 23922.3457 19800.0773 5732.0748 164.8150 -333691.2985 21109.5294 0.0000 0.0000 40770.0179 -222192.4384 148.3101 -262962.4563 -222132.7635 148.3101 -2461.5987 -2635.7204 921491.4634 -2461.5987 -2635.7204 ENERGY: 183 22149.3486 19677.1535 5722.7616 169.5349 -332921.8738 21084.4911 0.0000 0.0000 41834.8234 -222283.7607 152.1836 -264118.5841 -222131.2591 152.1836 -1990.8046 -2626.5158 921491.4634 -1990.8046 -2626.5158 ENERGY: 184 18376.8755 19424.9916 5710.5468 174.1844 -332181.9083 21042.4479 0.0000 0.0000 44880.5527 -222572.3093 163.2631 -267452.8621 -222144.6145 163.2631 -1576.6176 -2645.2275 921491.4634 -1576.6176 -2645.2275 ENERGY: 185 16957.7743 19234.6874 5697.7241 178.4155 -331895.6964 21023.9443 0.0000 0.0000 46149.4987 -222653.6521 167.8792 -268803.1508 -222128.1659 167.8792 -1752.9884 -2679.2078 921491.4634 -1752.9884 -2679.2078 ENERGY: 186 19266.0405 19234.9571 5686.4352 181.9571 -332240.0939 21043.7459 0.0000 0.0000 44391.5886 -222435.3694 161.4844 -266826.9580 -222129.2891 161.4844 -2596.4733 -2731.4264 921491.4634 -2596.4733 -2731.4264 ENERGY: 187 22073.2967 19471.4304 5678.7398 184.6336 -333156.1129 21076.9265 0.0000 0.0000 42449.0055 -222222.0804 154.4178 -264671.0859 -222130.9083 154.4178 -3641.8537 -2802.0867 921491.4634 -3641.8537 -2802.0867 ENERGY: 188 22101.1830 19886.6773 5676.0119 186.3502 -334382.7611 21093.9044 0.0000 0.0000 43113.1614 -222325.4728 156.8338 -265438.6342 -222135.3910 156.8338 -4316.2655 -2887.0591 921491.4634 -4316.2655 -2887.0591 ENERGY: 189 20394.2462 20391.8601 5678.8863 187.1154 -335558.5040 21096.5840 0.0000 0.0000 45245.6387 -222564.1733 164.5912 -267809.8120 -222116.4325 164.5912 -4451.6371 -2950.0787 921491.4634 -4451.6371 -2950.0787 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 20342.0726 20848.4447 5686.3597 187.0164 -336318.7432 21106.5487 0.0000 0.0000 45533.2633 -222615.0376 165.6375 -268148.3010 -222116.1592 165.6375 -4141.9211 -2962.8210 921491.4634 -4141.9211 -2962.8210 ENERGY: 191 22534.8506 21157.2825 5696.5257 186.2614 -336419.5250 21124.8644 0.0000 0.0000 43330.7335 -222389.0069 157.6253 -265719.7404 -222114.1142 157.6253 -3471.5977 -2915.5481 921491.4634 -3471.5977 -2915.5481 ENERGY: 192 23768.4830 21244.3746 5706.8010 185.1520 -335814.4791 21125.1404 0.0000 0.0000 41560.2537 -222224.2744 151.1848 -263784.5280 -222108.6421 151.1848 -2412.4655 -2830.7903 921491.4634 -2412.4655 -2830.7903 ENERGY: 193 21710.8594 21097.1071 5714.9848 184.0569 -334711.3257 21092.9042 0.0000 0.0000 42578.8348 -222332.5785 154.8901 -264911.4133 -222093.8905 154.8901 -1181.4695 -2735.1546 921491.4634 -1181.4695 -2735.1546 ENERGY: 194 18383.3648 20711.5281 5719.3482 183.2863 -333492.4631 21054.1040 0.0000 0.0000 44867.8135 -222573.0182 163.2168 -267440.8317 -222092.1691 163.2168 -314.8316 -2651.4482 921491.4634 -314.8316 -2651.4482 ENERGY: 195 17581.7010 20169.9815 5719.7968 183.0839 -332603.8308 21048.2209 0.0000 0.0000 45307.7484 -222593.2983 164.8171 -267901.0466 -222091.6064 164.8171 -398.0878 -2592.7756 921491.4634 -398.0878 -2592.7756 ENERGY: 196 19755.8661 19594.9320 5717.4229 183.5644 -332319.6953 21082.8579 0.0000 0.0000 43603.6154 -222381.4366 158.6180 -265985.0520 -222096.3132 158.6180 -1480.5941 -2574.8093 921491.4634 -1480.5941 -2574.8093 ENERGY: 197 21700.3670 19122.7580 5714.1451 184.7200 -332668.2734 21129.4588 0.0000 0.0000 42574.3654 -222242.4592 154.8738 -264816.8246 -222086.7185 154.8738 -3040.7438 -2596.5495 921491.4634 -3040.7438 -2596.5495 ENERGY: 198 21224.0060 18800.3006 5711.3574 186.3640 -333385.5001 21161.1533 0.0000 0.0000 43911.2863 -222391.0325 159.7372 -266302.3188 -222090.4397 159.7372 -4381.6809 -2646.7680 921491.4634 -4381.6809 -2646.7680 ENERGY: 199 20113.4048 18634.4040 5710.3429 188.2374 -334151.8591 21182.1777 0.0000 0.0000 45722.9588 -222600.3335 166.3276 -268323.2923 -222093.2756 166.3276 -5152.2286 -2691.5413 921491.4634 -5152.2286 -2691.5413 LDB: ============= START OF LOAD BALANCING ============== 98.3343 LDB: Largest compute 200 load 0.426986 is 1.2% of average load 36.605199 LDB: Average compute 0.051295 is 0.1% of average load 36.605199 LDB: TIME 98.3362 LOAD: AVG 36.6052 MAX 37.6824 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.41 MB LDB: TIME 98.3383 LOAD: AVG 36.6052 MAX 37.5322 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.41 MB LDB: ============== END OF LOAD BALANCING =============== 98.3401 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.3432 Info: Initial time: 4 CPUs 0.471214 s/step 5.45387 days/ns 3221.07 MB memory TIMING: 200 CPU: 95.5042, 0.471137/step Wall: 95.5042, 0.471137/step, 0.0392614 hours remaining, 3221.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 21073.6837 18595.6350 5711.8747 190.0258 -334670.2811 21209.9247 0.0000 0.0000 45319.1600 -222569.9772 164.8586 -267889.1372 -222114.5245 164.8586 -5241.8525 -2703.6812 921491.4634 -5241.8525 -2703.6812 ENERGY: 201 23380.1030 18674.3333 5716.2802 191.4188 -334751.7131 21239.1340 0.0000 0.0000 43222.4695 -222327.9742 157.2315 -265550.4437 -222100.1078 157.2315 -4546.2004 -2661.1900 921491.4634 -4546.2004 -2661.1900 ENERGY: 202 23622.8116 18850.8450 5722.5980 192.1474 -334305.3006 21243.2752 0.0000 0.0000 42432.5587 -222241.0647 154.3580 -264673.6234 -222096.8291 154.3580 -3005.0518 -2588.0013 921491.4634 -3005.0518 -2588.0013 ENERGY: 203 20743.8944 19130.0391 5729.2400 192.0764 -333501.9372 21215.8254 0.0000 0.0000 44059.6985 -222431.1634 160.2771 -266490.8619 -222093.6427 160.2771 -1046.8257 -2512.4434 921491.4634 -1046.8257 -2512.4434 ENERGY: 204 17862.6123 19486.9557 5734.1463 191.2124 -332722.2200 21188.8402 0.0000 0.0000 45629.4718 -222628.9812 165.9875 -268258.4530 -222116.7004 165.9875 452.9933 -2462.2929 921491.4634 452.9933 -2462.2929 ENERGY: 205 18189.0790 19868.9414 5735.7153 189.6741 -332398.2551 21197.9185 0.0000 0.0000 44690.7147 -222526.2119 162.5725 -267216.9267 -222099.8063 162.5725 731.8535 -2447.6353 921491.4634 731.8535 -2447.6353 ENERGY: 206 20668.8901 20170.9986 5732.9811 187.6404 -332716.3434 21241.8391 0.0000 0.0000 42439.0583 -222274.9359 154.3816 -264713.9942 -222100.3400 154.3816 -230.6568 -2488.2937 921491.4634 -230.6568 -2488.2937 ENERGY: 207 21693.8031 20338.2890 5726.5434 185.3060 -333603.9791 21289.9001 0.0000 0.0000 42143.6912 -222226.4461 153.3072 -264370.1374 -222103.0935 153.3072 -1896.3478 -2585.9683 921491.4634 -1896.3478 -2585.9683 ENERGY: 208 20293.2703 20371.8902 5718.1572 182.8654 -334789.2378 21322.2410 0.0000 0.0000 44428.6268 -222472.1869 161.6191 -266900.8137 -222122.6318 161.6191 -3669.0643 -2719.7952 921491.4634 -3669.0643 -2719.7952 ENERGY: 209 19428.8171 20325.0057 5710.3389 180.5135 -335910.2414 21349.5044 0.0000 0.0000 46273.6799 -222642.3819 168.3309 -268916.0618 -222106.7904 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 21385.1735 20194.2567 5705.3139 178.4614 -336615.7769 21385.1096 0.0000 0.0000 45251.4333 -222516.0285 164.6123 -267767.4619 -222108.2020 164.6123 -6091.3663 -2896.2627 921491.4634 -6091.3663 -2896.2627 ENERGY: 211 24099.1928 19985.8630 5704.9373 176.9105 -336667.8928 21415.1477 0.0000 0.0000 43031.7284 -222254.1132 156.5376 -265285.8416 -222106.8545 156.5376 -5900.2977 -2885.1010 921491.4634 -5900.2977 -2885.1010 ENERGY: 212 23739.2709 19730.8221 5710.0295 176.0352 -336013.6225 21412.5983 0.0000 0.0000 42995.1637 -222249.7028 156.4046 -265244.8665 -222104.2320 156.4046 -4424.1002 -2820.3210 921491.4634 -4424.1002 -2820.3210 ENERGY: 213 20150.2160 19524.5247 5720.1722 175.9508 -334874.6442 21380.5552 0.0000 0.0000 45418.7805 -222504.4449 165.2210 -267923.2253 -222097.3836 165.2210 -2174.3117 -2725.0841 921491.4634 -2174.3117 -2725.0841 ENERGY: 214 17315.5529 19421.7448 5733.3059 176.6827 -333645.3936 21358.4485 0.0000 0.0000 46958.4701 -222681.1887 170.8220 -269639.6588 -222093.7409 170.8220 -143.6685 -2626.0578 921491.4634 -143.6685 -2626.0578 ENERGY: 215 18210.5055 19441.9744 5746.5772 178.1492 -332787.3322 21379.5596 0.0000 0.0000 45302.6745 -222527.8918 164.7987 -267830.5663 -222091.0449 164.7987 784.0015 -2554.0368 921491.4634 784.0015 -2554.0368 ENERGY: 216 20973.4717 19522.5062 5756.9571 180.1770 -332560.1062 21436.4836 0.0000 0.0000 42442.1787 -222248.3320 154.3930 -264690.5106 -222073.6158 154.3930 420.9901 -2541.5429 921491.4634 420.9901 -2541.5429 ENERGY: 217 21778.3867 19581.4821 5762.2416 182.5517 -333010.6759 21497.2706 0.0000 0.0000 41983.6749 -222225.0684 152.7251 -264208.7433 -222064.4466 152.7251 -882.1700 -2598.7244 921491.4634 -882.1700 -2598.7244 ENERGY: 218 20165.9157 19540.0892 5761.2415 184.9927 -333856.1149 21546.6561 0.0000 0.0000 44178.6835 -222478.5362 160.7099 -266657.2198 -222068.8157 160.7099 -2628.0653 -2703.9747 921491.4634 -2628.0653 -2703.9747 ENERGY: 219 19429.8640 19413.3932 5754.3577 187.2447 -334778.0711 21596.8809 0.0000 0.0000 45751.9297 -222644.4009 166.4329 -268396.3306 -222073.1721 166.4329 -4457.7333 -2810.5237 921491.4634 -4457.7333 -2810.5237 TIMING: 220 CPU: 104.928, 0.471204/step Wall: 104.928, 0.471204/step, 0.0366492 hours remaining, 3221.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 21580.9144 19260.1137 5743.1672 189.1021 -335473.8434 21655.3184 0.0000 0.0000 44539.5739 -222505.6538 162.0227 -267045.2277 -222092.6292 162.0227 -5898.3511 -2876.6577 921491.4634 -5898.3511 -2876.6577 ENERGY: 221 24234.7391 19146.8279 5730.1601 190.4777 -335718.7277 21699.4244 0.0000 0.0000 42467.0189 -222250.0796 154.4833 -264717.0985 -222077.7838 154.4833 -6342.7097 -2884.3552 921491.4634 -6342.7097 -2884.3552 ENERGY: 222 23735.1223 19085.7308 5717.7679 191.2894 -335388.9915 21700.3077 0.0000 0.0000 42702.0389 -222256.7346 155.3383 -264958.7735 -222075.6641 155.3383 -5368.7278 -2838.7016 921491.4634 -5368.7278 -2838.7016 ENERGY: 223 20286.4335 19110.8426 5708.3528 191.5579 -334633.3914 21665.5242 0.0000 0.0000 45168.7531 -222501.9272 164.3115 -267670.6803 -222072.2460 164.3115 -3322.8075 -2753.9474 921491.4634 -3322.8075 -2753.9474 ENERGY: 224 17721.9817 19276.3017 5703.4616 191.3517 -333831.1559 21637.4893 0.0000 0.0000 46650.8780 -222649.6919 169.7031 -269300.5699 -222098.2849 169.7031 -1151.0969 -2650.6855 921491.4634 -1151.0969 -2650.6855 ENERGY: 225 18451.5608 19639.7348 5703.5482 190.8347 -333424.4648 21647.4588 0.0000 0.0000 45301.5804 -222489.7471 164.7947 -267791.3275 -222079.9382 164.7947 226.2573 -2563.9720 921491.4634 226.2573 -2563.9720 ENERGY: 226 20569.7732 20147.6374 5707.2430 190.0457 -333606.5694 21686.9381 0.0000 0.0000 43034.1676 -222270.7646 156.5465 -265304.9322 -222078.6806 156.5465 530.9032 -2526.3323 921491.4634 530.9032 -2526.3323 ENERGY: 227 21011.1676 20670.4531 5712.3895 189.0770 -334317.7220 21728.2284 0.0000 0.0000 42721.7943 -222284.6121 155.4101 -265006.4065 -222080.2100 155.4101 -104.6490 -2553.6074 921491.4634 -104.6490 -2553.6074 ENERGY: 228 19866.2928 21035.8342 5716.6482 188.0081 -335312.4265 21761.2924 0.0000 0.0000 44242.5384 -222501.8124 160.9422 -266744.3508 -222102.7893 160.9422 -1440.0182 -2625.9672 921491.4634 -1440.0182 -2625.9672 ENERGY: 229 19874.0813 21137.5585 5718.5477 187.0043 -336264.4466 21796.8120 0.0000 0.0000 44976.5835 -222573.8592 163.6124 -267550.4427 -222086.0490 163.6124 -3234.4608 -2710.7215 921491.4634 -3234.4608 -2710.7215 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 21999.2456 20926.2536 5717.1889 185.9786 -336838.6563 21834.6450 0.0000 0.0000 43751.0551 -222424.2895 159.1543 -266175.3446 -222088.6910 159.1543 -4902.3780 -2766.0557 921491.4634 -4902.3780 -2766.0557 ENERGY: 231 23806.6618 20470.3271 5713.0793 184.9073 -336794.0750 21849.7234 0.0000 0.0000 42506.4013 -222262.9748 154.6266 -264769.3761 -222089.4823 154.6266 -5730.6842 -2773.7615 921491.4634 -5730.6842 -2773.7615 ENERGY: 232 22812.6531 19886.6600 5707.7133 183.7520 -336072.1015 21820.0136 0.0000 0.0000 43315.5692 -222345.7403 157.5701 -265661.3095 -222098.2756 157.5701 -5301.5937 -2731.4985 921491.4634 -5301.5937 -2731.4985 ENERGY: 233 20035.6404 19318.2042 5703.4910 182.6157 -334889.2831 21760.7376 0.0000 0.0000 45350.0987 -222538.4954 164.9712 -267888.5941 -222089.6823 164.9712 -3899.2116 -2646.7386 921491.4634 -3899.2116 -2646.7386 ENERGY: 234 18553.6065 18856.0076 5702.3325 181.3395 -333642.4872 21712.9299 0.0000 0.0000 46049.0872 -222587.1841 167.5139 -268636.2713 -222086.3332 167.5139 -2187.7192 -2534.9736 921491.4634 -2187.7192 -2534.9736 ENERGY: 235 19419.0963 18603.4161 5705.8180 179.9133 -332789.1750 21702.6096 0.0000 0.0000 44750.4957 -222427.8259 162.7900 -267178.3216 -222083.1205 162.7900 -820.1735 -2429.4348 921491.4634 -820.1735 -2429.4348 ENERGY: 236 20566.0776 18629.1001 5714.2865 178.3391 -332585.8846 21721.5012 0.0000 0.0000 43477.4013 -222299.1788 158.1588 -265776.5800 -222073.0119 158.1588 -108.6481 -2371.7043 921491.4634 -108.6481 -2371.7043 ENERGY: 237 20196.0057 18940.2031 5726.8243 176.7459 -333068.3185 21749.0157 0.0000 0.0000 43898.3779 -222381.1460 159.6902 -266279.5238 -222063.3605 159.6902 -172.1587 -2373.2011 921491.4634 -172.1587 -2373.2011 ENERGY: 238 19419.4413 19404.0885 5740.6977 175.0128 -333964.3152 21778.9044 0.0000 0.0000 44901.2437 -222544.9270 163.3384 -267446.1707 -222065.9778 163.3384 -987.6013 -2425.5309 921491.4634 -987.6013 -2425.5309 ENERGY: 239 20428.8616 19846.5440 5752.8836 173.1946 -334966.8379 21816.7509 0.0000 0.0000 44416.4634 -222532.1397 161.5749 -266948.6031 -222068.9825 161.5749 -2385.1781 -2499.0795 921491.4634 -2385.1781 -2499.0795 TIMING: 240 CPU: 114.344, 0.470783/step Wall: 114.344, 0.470783/step, 0.034001 hours remaining, 3221.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 22861.0420 20119.9136 5760.6910 171.4213 -335766.3626 21854.4253 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 169.9828 -336129.3251 21865.1032 0.0000 0.0000 41957.8935 -222258.1406 152.6313 -264216.0341 -222063.9158 152.6313 -4724.4492 -2616.3453 921491.4634 -4724.4492 -2616.3453 ENERGY: 242 22110.7716 20111.8210 5758.5348 169.0441 -335904.8195 21831.0568 0.0000 0.0000 43526.8718 -222396.7194 158.3388 -265923.5912 -222063.5735 158.3388 -4623.1688 -2633.0913 921491.4634 -4623.1688 -2633.0913 ENERGY: 243 19462.3620 19969.6446 5749.3614 168.8705 -335233.7066 21770.4748 0.0000 0.0000 45537.0688 -222575.9244 165.6513 -268112.9933 -222061.6673 165.6513 -3760.4504 -2614.6992 921491.4634 -3760.4504 -2614.6992 ENERGY: 244 18822.2463 19849.3934 5737.4544 169.6534 -334482.6008 21720.5676 0.0000 0.0000 45629.1661 -222554.1195 165.9864 -268183.2856 -222078.7772 165.9864 -2667.7297 -2573.2149 921491.4634 -2667.7297 -2573.2149 ENERGY: 245 20148.2367 19811.7598 5725.7785 171.4559 -334087.5944 21701.2470 0.0000 0.0000 44168.5247 -222360.5918 160.6730 -266529.1165 -222068.6366 160.6730 -1771.6900 -2533.5454 921491.4634 -1771.6900 -2533.5454 ENERGY: 246 20878.5481 19853.7023 5716.8932 174.1558 -334213.1204 21705.0851 0.0000 0.0000 43600.4181 -222284.3179 158.6063 -265884.7360 -222067.4296 158.6063 -1173.7928 -2523.3912 921491.4634 -1173.7928 -2523.3912 ENERGY: 247 19868.5287 19979.6438 5712.7400 177.5412 -334802.1840 21719.8455 0.0000 0.0000 44912.1911 -222431.6938 163.3782 -267343.8849 -222068.1395 163.3782 -982.9999 -2552.5930 921491.4634 -982.9999 -2552.5930 ENERGY: 248 19035.4925 20164.4294 5713.8450 181.3144 -335623.1351 21746.4311 0.0000 0.0000 46185.9362 -222595.6866 168.0117 -268781.6227 -222090.3128 168.0117 -1359.1246 -2608.3065 921491.4634 -1359.1246 -2608.3065 ENERGY: 249 20484.3305 20353.6191 5719.1623 185.0800 -336433.0065 21788.9034 0.0000 0.0000 45370.8152 -222531.0959 165.0466 -267901.9112 -222082.9711 165.0466 -2308.0286 -2671.2385 921491.4634 -2308.0286 -2671.2385 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 23155.2056 20422.5255 5726.1009 188.5682 -336907.4407 21832.9289 0.0000 0.0000 43252.1659 -222329.9458 157.3395 -265582.1116 -222084.2879 157.3395 -3365.2096 -2722.3879 921491.4634 -3365.2096 -2722.3879 ENERGY: 251 24002.1398 20302.5995 5731.6572 191.5295 -336816.8446 21849.8673 0.0000 0.0000 42475.2391 -222263.8121 154.5132 -264739.0512 -222084.8990 154.5132 -3958.0339 -2753.0723 921491.4634 -3958.0339 -2753.0723 ENERGY: 252 21994.9042 20013.1599 5733.2541 193.8023 -336093.2678 21826.9295 0.0000 0.0000 43905.3719 -222425.8459 159.7157 -266331.2178 -222091.3308 159.7157 -3843.4682 -2758.0339 921491.4634 -3843.4682 -2758.0339 ENERGY: 253 19499.8637 19667.1122 5729.5496 195.2411 -334977.1809 21784.0536 0.0000 0.0000 45520.0191 -222581.3415 165.5893 -268101.3606 -222082.7208 165.5893 -3300.1273 -2735.8132 921491.4634 -3300.1273 -2735.8132 ENERGY: 254 19073.0880 19348.2297 5720.5008 195.9622 -333839.8801 21752.6524 0.0000 0.0000 45220.9195 -222528.5275 164.5013 -267749.4470 -222080.4689 164.5013 -2707.1337 -2696.1701 921491.4634 -2707.1337 -2696.1701 ENERGY: 255 20324.2310 19109.4103 5707.6062 196.0620 -333099.9236 21746.1515 0.0000 0.0000 43667.4212 -222349.0414 158.8501 -266016.4626 -222078.3979 158.8501 -2282.5425 -2662.7815 921491.4634 -2282.5425 -2662.7815 ENERGY: 256 20899.4409 18950.9579 5693.4518 195.6570 -332975.5975 21757.6847 0.0000 0.0000 43181.1612 -222297.2440 157.0812 -265478.4052 -222071.2741 157.0812 -2042.2409 -2664.5199 921491.4634 -2042.2409 -2664.5199 ENERGY: 257 20029.5654 18878.1874 5681.1759 194.7976 -333481.0042 21780.2419 0.0000 0.0000 44488.5468 -222428.4892 161.8371 -266917.0361 -222060.1685 161.8371 -2035.5362 -2692.1442 921491.4634 -2035.5362 -2692.1442 ENERGY: 258 19453.5867 18882.0667 5673.2911 193.6684 -334373.1548 21817.5077 0.0000 0.0000 45796.2578 -222556.7764 166.5942 -268353.0342 -222062.0610 166.5942 -2331.2329 -2737.1920 921491.4634 -2331.2329 -2737.1920 ENERGY: 259 20717.7708 18984.1030 5671.3007 192.3773 -335369.5280 21871.0066 0.0000 0.0000 45431.1555 -222501.8141 165.2661 -267932.9696 -222063.7308 165.2661 -2890.3671 -2780.4962 921491.4634 -2890.3671 -2780.4962 TIMING: 260 CPU: 123.75, 0.470296/step Wall: 123.75, 0.470296/step, 0.0313531 hours remaining, 3221.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 22744.9542 19188.2463 5675.1875 191.0393 -336169.7730 21924.7893 0.0000 0.0000 44083.4305 -222362.1258 160.3634 -266445.5564 -222069.6815 160.3634 -3407.4794 -2810.9878 921491.4634 -3407.4794 -2810.9878 ENERGY: 261 23215.5573 19485.4656 5683.6413 189.7700 -336523.9800 21953.3901 0.0000 0.0000 43676.0232 -222320.1325 158.8814 -265996.1557 -222052.8239 158.8814 -3555.3695 -2822.8648 921491.4634 -3555.3695 -2822.8648 ENERGY: 262 21606.2724 19814.6777 5694.0656 188.7122 -336291.7858 21947.6073 0.0000 0.0000 44601.6344 -222438.8162 162.2485 -267040.4506 -222052.4325 162.2485 -3214.7561 -2810.4637 921491.4634 -3214.7561 -2810.4637 ENERGY: 263 19781.1227 20140.5621 5703.8103 187.9445 -335614.9711 21924.4739 0.0000 0.0000 45349.7769 -222527.2806 164.9700 -267877.0576 -222051.1549 164.9700 -2647.8115 -2773.3903 921491.4634 -2647.8115 -2773.3903 ENERGY: 264 19385.2258 20436.4304 5710.6950 187.5052 -334855.9508 21907.7771 0.0000 0.0000 44751.4783 -222476.8390 162.7936 -267228.3173 -222069.1985 162.7936 -2191.1926 -2723.5294 921491.4634 -2191.1926 -2723.5294 ENERGY: 265 19946.8414 20681.9923 5713.6241 187.4392 -334395.6629 21906.0162 0.0000 0.0000 43607.6373 -222352.1123 158.6326 -265959.7496 -222054.3374 158.6326 -2038.0572 -2683.6035 921491.4634 -2038.0572 -2683.6035 ENERGY: 266 20048.7899 20788.8698 5712.1327 187.6137 -334399.4574 21914.4804 0.0000 0.0000 43399.3795 -222348.1914 157.8750 -265747.5709 -222054.3636 157.8750 -2130.7241 -2664.5956 921491.4634 -2130.7241 -2664.5956 ENERGY: 267 19648.0906 20691.2675 5707.0583 187.8501 -334831.4852 21930.8373 0.0000 0.0000 44220.2167 -222446.1648 160.8610 -266666.3814 -222055.6587 160.8610 -2435.4235 -2662.6783 921491.4634 -2435.4235 -2662.6783 ENERGY: 268 19962.9161 20375.7513 5700.1930 187.9286 -335513.7446 21959.1256 0.0000 0.0000 44823.5375 -222504.2925 163.0557 -267327.8301 -222075.9876 163.0557 -2903.2125 -2658.6181 921491.4634 -2903.2125 -2658.6181 ENERGY: 269 21396.7812 19927.1700 5694.0390 187.7639 -336221.0658 21997.2159 0.0000 0.0000 44586.5098 -222431.5859 162.1935 -267018.0957 -222066.1974 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 -336650.6771 22028.8069 0.0000 0.0000 44308.0073 -222365.2739 161.1804 -266673.2813 -222067.0435 161.1804 -3583.3634 -2617.7583 921491.4634 -3583.3634 -2617.7583 ENERGY: 271 22345.5823 19078.8064 5690.0209 186.1610 -336571.7889 22035.2500 0.0000 0.0000 44829.4470 -222406.5213 163.0772 -267235.9683 -222066.8387 163.0772 -3261.2175 -2569.2622 921491.4634 -3261.2175 -2569.2622 ENERGY: 272 21021.5584 18896.0661 5692.8269 184.9335 -335921.4612 22015.0578 0.0000 0.0000 45607.7074 -222503.3112 165.9083 -268111.0185 -222081.1574 165.9083 -2551.9684 -2501.8805 921491.4634 -2551.9684 -2501.8805 ENERGY: 273 20123.2135 18932.9081 5697.5118 183.8526 -334925.7010 21985.5295 0.0000 0.0000 45502.7159 -222499.9697 165.5264 -268002.6856 -222069.0460 165.5264 -1837.1975 -2434.6760 921491.4634 -1837.1975 -2434.6760 ENERGY: 274 20074.7414 19121.4863 5701.6806 183.0070 -333931.6256 21965.2975 0.0000 0.0000 44478.5175 -222406.8954 161.8006 -266885.4128 -222066.8030 161.8006 -1366.5213 -2384.6635 921491.4634 -1366.5213 -2384.6635 ENERGY: 275 20005.4316 19374.0681 5703.3424 182.5376 -333318.5603 21960.8298 0.0000 0.0000 43741.9682 -222350.3826 159.1213 -266092.3508 -222065.7694 159.1213 -1269.7931 -2374.8869 921491.4634 -1269.7931 -2374.8869 ENERGY: 276 19401.8502 19594.7509 5701.2546 182.4904 -333292.1280 21971.0408 0.0000 0.0000 44028.5270 -222412.2141 160.1637 -266440.7411 -222072.9395 160.1637 -1580.1300 -2417.6041 921491.4634 -1580.1300 -2417.6041 ENERGY: 277 19149.2972 19724.7161 5695.5210 182.9396 -333864.3453 21997.2385 0.0000 0.0000 44632.8110 -222481.8218 162.3619 -267114.6328 -222061.0988 162.3619 -2311.7545 -2498.0545 921491.4634 -2311.7545 -2498.0545 ENERGY: 278 20199.4576 19713.7761 5686.9122 183.6585 -334821.1003 22041.3357 0.0000 0.0000 44532.2539 -222463.7062 161.9961 -266995.9601 -222063.4131 161.9961 -3254.8157 -2593.7697 921491.4634 -3254.8157 -2593.7697 ENERGY: 279 21984.3649 19593.9432 5677.5176 184.5187 -335888.5799 22096.4198 0.0000 0.0000 43975.0879 -222376.7280 159.9693 -266351.8158 -222065.2024 159.9693 -4044.3213 -2682.8389 921491.4634 -4044.3213 -2682.8389 TIMING: 280 CPU: 133.145, 0.469772/step Wall: 133.145, 0.469772/step, 0.0287083 hours remaining, 3221.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 22859.3230 19458.4367 5670.0026 185.3899 -336752.6631 22145.1353 0.0000 0.0000 44066.7337 -222367.6419 160.3027 -266434.3756 -222073.4247 160.3027 -4286.3894 -2748.0547 921491.4634 -4286.3894 -2748.0547 ENERGY: 281 22172.5959 19445.1183 5667.0588 186.2206 -337154.6801 22172.1190 0.0000 0.0000 45063.2421 -222448.3253 163.9277 -267511.5674 -222064.8519 163.9277 -3881.2952 -2782.5902 921491.4634 -3881.2952 -2782.5902 ENERGY: 282 20943.7898 19615.5378 5669.9796 186.8360 -336942.5031 22176.7653 0.0000 0.0000 45823.3368 -222526.2578 166.6927 -268349.5946 -222063.3316 166.6927 -2992.3271 -2779.3668 921491.4634 -2992.3271 -2779.3668 ENERGY: 283 20432.1059 19966.6613 5678.8137 187.1634 -336251.9197 22171.0647 0.0000 0.0000 45328.8520 -222487.2587 164.8939 -267816.1107 -222060.8460 164.8939 -2008.7736 -2748.2306 921491.4634 -2008.7736 -2748.2306 ENERGY: 284 20506.3997 20401.8820 5692.0830 187.1346 -335412.6297 22166.2908 0.0000 0.0000 44071.4480 -222387.3916 160.3198 -266458.8396 -222061.5541 160.3198 -1267.2791 -2712.3902 921491.4634 -1267.2791 -2712.3902 ENERGY: 285 20203.3286 20789.9627 5707.3565 186.7145 -334827.1962 22167.0164 0.0000 0.0000 43418.2630 -222354.5546 157.9437 -265772.8176 -222053.5968 157.9437 -1010.8438 -2700.0820 921491.4634 -1010.8438 -2700.0820 ENERGY: 286 19396.6309 20966.5620 5721.5031 185.8230 -334658.1145 22176.6861 0.0000 0.0000 43785.6880 -222425.2213 159.2803 -266210.9093 -222054.0583 159.2803 -1306.7502 -2717.2847 921491.4634 -1306.7502 -2717.2847 ENERGY: 287 19176.1191 20856.7821 5731.9346 184.4714 -334918.1476 22200.2908 0.0000 0.0000 44282.9436 -222485.6060 161.0892 -266768.5496 -222055.7254 161.0892 -2148.9613 -2753.3344 921491.4634 -2148.9613 -2753.3344 ENERGY: 288 20263.2088 20475.2850 5736.9557 182.7335 -335468.3146 22237.9036 0.0000 0.0000 44116.9904 -222455.2377 160.4855 -266572.2281 -222066.9055 160.4855 -3310.5880 -2790.1554 921491.4634 -3310.5880 -2790.1554 ENERGY: 289 21886.4834 19928.6978 5736.1905 180.7560 -336126.9121 22279.0688 0.0000 0.0000 43733.4513 -222382.2643 159.0903 -266115.7156 -222062.2726 159.0903 -4368.9815 -2809.8750 921491.4634 -4368.9815 -2809.8750 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 22615.9845 19325.5265 5730.3279 178.6973 -336571.4573 22308.2173 0.0000 0.0000 44027.4234 -222385.2804 160.1597 -266412.7038 -222063.4685 160.1597 -4815.3287 -2796.0390 921491.4634 -4815.3287 -2796.0390 ENERGY: 291 22115.7704 18802.2909 5721.4122 176.7646 -336554.3557 22315.5628 0.0000 0.0000 44963.0864 -222459.4684 163.5634 -267422.5549 -222063.1776 163.5634 -4450.6674 -2738.1108 921491.4634 -4450.6674 -2738.1108 ENERGY: 292 21262.5910 18472.4016 5712.2431 175.1751 -335987.2700 22302.8782 0.0000 0.0000 45560.3453 -222501.6357 165.7360 -268061.9810 -222072.5163 165.7360 -3435.4156 -2639.3512 921491.4634 -3435.4156 -2639.3512 ENERGY: 293 20783.4660 18411.7343 5705.7252 174.1484 -335092.9707 22279.1180 0.0000 0.0000 45283.4161 -222455.3627 164.7286 -267738.7788 -222061.5457 164.7286 -2166.7336 -2517.2545 921491.4634 -2166.7336 -2517.2545 ENERGY: 294 20398.6127 18589.6438 5703.5791 173.8101 -334179.1788 22254.0797 0.0000 0.0000 44662.2339 -222397.2195 162.4689 -267059.4534 -222058.8853 162.4689 -1006.6042 -2405.5593 921491.4634 -1006.6042 -2405.5593 ENERGY: 295 19706.6741 18924.3585 5706.2255 174.2141 -333602.5018 22236.6566 0.0000 0.0000 44449.5913 -222404.7816 161.6954 -266854.3729 -222057.5863 161.6954 -311.5566 -2335.1539 921491.4634 -311.5566 -2335.1539 ENERGY: 296 19122.8992 19301.4535 5712.5929 175.3096 -333576.4727 22236.1187 0.0000 0.0000 44573.6028 -222454.4960 162.1465 -267028.0988 -222067.3940 162.1465 -347.2084 -2322.9741 921491.4634 -347.2084 -2322.9741 ENERGY: 297 19439.7490 19641.8020 5720.7182 176.9777 -334148.9755 22258.2523 0.0000 0.0000 44466.2677 -222445.2087 161.7561 -266911.4764 -222050.8188 161.7561 -1189.5388 -2359.0876 921491.4634 -1189.5388 -2359.0876 ENERGY: 298 20578.5046 19886.6667 5727.8935 178.9488 -335137.5240 22299.1408 0.0000 0.0000 44067.5344 -222398.8352 160.3056 -266466.3696 -222053.6277 160.3056 -2519.0814 -2427.9310 921491.4634 -2519.0814 -2427.9310 ENERGY: 299 21598.9655 20050.9662 5731.9440 180.9390 -336266.8205 22346.0656 0.0000 0.0000 43977.6322 -222380.3079 159.9785 -266357.9402 -222056.3730 159.9785 -3820.1265 -2506.2688 921491.4634 -3820.1265 -2506.2688 LDB: ============= START OF LOAD BALANCING ============== 145.398 LDB: Largest compute 200 load 0.519206 is 1.1% of average load 45.665590 LDB: Average compute 0.063988 is 0.1% of average load 45.665590 LDB: TIME 145.4 LOAD: AVG 45.6656 MAX 47.0548 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.73 MB LDB: TIME 145.401 LOAD: AVG 45.6656 MAX 47.0548 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3221.73 MB LDB: TIME 145.416 LOAD: AVG 45.6656 MAX 46.1869 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.73 MB LDB: ============== END OF LOAD BALANCING =============== 145.417 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 145.419 Info: Initial time: 4 CPUs 0.470209 s/step 5.44224 days/ns 3221.73 MB memory TIMING: 300 CPU: 142.546, 0.470029/step Wall: 142.546, 0.470029/step, 0.0261127 hours remaining, 3221.726562 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 21869.9883 20174.1890 5731.6694 182.6816 -337209.9032 22385.4778 0.0000 0.0000 44423.7996 -222442.0976 161.6016 -266865.8972 -222076.5871 161.6016 -4600.9410 -2563.6019 921491.4634 -4600.9410 -2563.6019 ENERGY: 301 21754.7699 20299.7852 5727.3852 184.0330 -337665.1001 22409.6624 0.0000 0.0000 44817.7466 -222471.7177 163.0346 -267289.4643 -222059.2471 163.0346 -4657.8465 -2584.2294 921491.4634 -4657.8465 -2584.2294 ENERGY: 302 21723.0647 20395.7906 5720.2599 184.8676 -337483.0152 22416.9290 0.0000 0.0000 44599.2670 -222442.8363 162.2399 -267042.1034 -222057.3402 162.2399 -3958.8649 -2554.2737 921491.4634 -3958.8649 -2554.2737 ENERGY: 303 21512.5327 20430.0799 5712.5286 185.2198 -336784.9549 22409.2047 0.0000 0.0000 44154.6911 -222380.6982 160.6226 -266535.3893 -222054.2091 160.6226 -2717.2719 -2487.9822 921491.4634 -2717.2719 -2487.9822 ENERGY: 304 20579.5055 20379.6042 5706.6112 185.2163 -335895.7343 22392.3085 0.0000 0.0000 44259.5533 -222392.9354 161.0041 -266652.4886 -222063.7241 161.0041 -1310.8210 -2411.5372 921491.4634 -1310.8210 -2411.5372 ENERGY: 305 19294.2488 20267.1923 5704.5649 185.0761 -335184.3674 22377.9873 0.0000 0.0000 44903.5550 -222451.7430 163.3468 -267355.2980 -222049.0633 163.3468 -285.4665 -2359.8440 921491.4634 -285.4665 -2359.8440 ENERGY: 306 18813.6234 20091.4459 5706.8791 184.8700 -334861.4711 22380.1168 0.0000 0.0000 45195.6067 -222488.9292 164.4092 -267684.5359 -222048.9457 164.4092 -34.4475 -2342.9901 921491.4634 -34.4475 -2342.9901 ENERGY: 307 19699.8290 19880.2868 5712.8835 184.6555 -334994.2778 22404.6077 0.0000 0.0000 44676.1360 -222435.8792 162.5195 -267112.0153 -222050.4568 162.5195 -686.7125 -2362.0197 921491.4634 -686.7125 -2362.0197 ENERGY: 308 21066.5787 19666.1166 5720.7563 184.4262 -335495.7173 22443.3088 0.0000 0.0000 44039.4393 -222375.0913 160.2034 -266414.5305 -222060.2283 160.2034 -1960.6041 -2406.6006 921491.4634 -1960.6041 -2406.6006 ENERGY: 309 21696.0233 19507.1877 5728.2464 184.2113 -336171.4693 22480.8019 0.0000 0.0000 44190.3407 -222384.6579 160.7523 -266574.9987 -222050.0296 160.7523 -3383.0055 -2467.8899 921491.4634 -3383.0055 -2467.8899 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 21508.7274 19421.0237 5732.7586 183.9063 -336693.8606 22505.8454 0.0000 0.0000 44871.0065 -222470.5925 163.2284 -267341.5991 -222052.4940 163.2284 -4424.6315 -2515.2222 921491.4634 -4424.6315 -2515.2222 ENERGY: 311 21459.6723 19421.2606 5732.5580 183.4896 -336798.7862 22515.0557 0.0000 0.0000 44986.9606 -222499.7894 163.6502 -267486.7500 -222053.3070 163.6502 -4795.7695 -2523.0992 921491.4634 -4795.7695 -2523.0992 ENERGY: 312 21894.2737 19475.0867 5727.0397 182.9545 -336390.8678 22507.7147 0.0000 0.0000 44171.5548 -222432.2435 160.6840 -266603.7984 -222064.5097 160.6840 -4390.5735 -2479.7747 921491.4634 -4390.5735 -2479.7747 ENERGY: 313 21935.6982 19529.7471 5717.1322 182.3602 -335633.4776 22483.0128 0.0000 0.0000 43439.9889 -222345.5382 158.0227 -265785.5271 -222050.9859 158.0227 -3324.4414 -2406.1160 921491.4634 -3324.4414 -2406.1160 ENERGY: 314 20774.0371 19507.1857 5704.6248 181.6523 -334801.1007 22445.5162 0.0000 0.0000 43813.5136 -222374.5710 159.3815 -266188.0846 -222048.2696 159.3815 -1862.2382 -2326.9767 921491.4634 -1862.2382 -2326.9767 ENERGY: 315 19161.1204 19408.2598 5692.2116 180.8666 -334233.4705 22410.8356 0.0000 0.0000 44907.4426 -222472.7340 163.3609 -267380.1766 -222046.1402 163.3609 -549.3942 -2270.2361 921491.4634 -549.3942 -2270.2361 ENERGY: 316 18669.4293 19303.6210 5682.5271 180.0732 -334172.3646 22398.3987 0.0000 0.0000 45428.4345 -222509.8808 165.2562 -267938.3152 -222062.0712 165.2562 64.5861 -2251.8060 921491.4634 64.5861 -2251.8060 ENERGY: 317 19739.5966 19309.4455 5677.5265 179.4130 -334705.9339 22416.0667 0.0000 0.0000 44959.2152 -222424.6704 163.5493 -267383.8856 -222046.6271 163.5493 -296.1489 -2282.4175 921491.4634 -296.1489 -2282.4175 ENERGY: 318 21109.3874 19471.3046 5677.4840 178.9393 -335675.6977 22454.1807 0.0000 0.0000 44425.4198 -222358.9819 161.6075 -266784.4018 -222048.7807 161.6075 -1378.4201 -2356.1402 921491.4634 -1378.4201 -2356.1402 ENERGY: 319 21567.4384 19787.0344 5681.4413 178.7485 -336801.6069 22496.5472 0.0000 0.0000 44691.1806 -222399.2164 162.5742 -267090.3971 -222051.9252 162.5742 -2725.8799 -2457.2026 921491.4634 -2725.8799 -2457.2026 TIMING: 320 CPU: 151.763, 0.460836/step Wall: 151.763, 0.460836/step, 0.0230418 hours remaining, 3221.726562 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 21393.3837 20196.2691 5687.3971 178.9168 -337738.1160 22532.5473 0.0000 0.0000 45250.4874 -222499.1147 164.6088 -267749.6021 -222076.2074 164.6088 -3895.6023 -2553.5002 921491.4634 -3895.6023 -2553.5002 ENERGY: 321 21615.1674 20628.0217 5693.0806 179.5146 -338181.7102 22557.3344 0.0000 0.0000 45018.7803 -222489.8113 163.7659 -267508.5916 -222064.2790 163.7659 -4609.2359 -2621.5363 921491.4634 -4609.2359 -2621.5363 ENERGY: 322 22179.0068 20957.0455 5696.1855 180.4970 -337965.9627 22565.0701 0.0000 0.0000 43989.5238 -222398.6340 160.0218 -266388.1578 -222063.6579 160.0218 -4596.8829 -2640.5013 921491.4634 -4596.8829 -2640.5013 ENERGY: 323 21976.7003 21085.8078 5695.4506 181.8003 -337194.0741 22550.8101 0.0000 0.0000 43361.4902 -222342.0149 157.7372 -265703.5050 -222061.4468 157.7372 -3808.3605 -2616.6944 921491.4634 -3808.3605 -2616.6944 ENERGY: 324 20558.5067 20952.0211 5690.8581 183.3007 -336170.3969 22520.5739 0.0000 0.0000 43857.2497 -222407.8866 159.5406 -266265.1363 -222068.7485 159.5406 -2506.6899 -2573.6931 921491.4634 -2506.6899 -2573.6931 ENERGY: 325 19096.1753 20584.7376 5683.7433 184.8442 -335297.0507 22494.0542 0.0000 0.0000 44763.3949 -222490.1013 162.8369 -267253.4962 -222060.9515 162.8369 -1264.0245 -2529.6546 921491.4634 -1264.0245 -2529.6546 ENERGY: 326 18959.6362 20052.8003 5675.9627 186.2078 -334820.0098 22490.4167 0.0000 0.0000 44971.8217 -222483.1645 163.5951 -267454.9862 -222059.6111 163.5951 -572.2142 -2503.0558 921491.4634 -572.2142 -2503.0558 ENERGY: 327 20020.7820 19506.2793 5669.7116 187.2139 -334851.2525 22513.0144 0.0000 0.0000 44550.7421 -222403.5092 162.0634 -266954.2513 -222059.8763 162.0634 -657.4992 -2506.5014 921491.4634 -657.4992 -2506.5014 ENERGY: 328 20934.1977 19092.0091 5666.7484 187.7399 -335303.4706 22549.7451 0.0000 0.0000 44493.2353 -222379.7951 161.8542 -266873.0304 -222061.7262 161.8542 -1393.2038 -2547.3518 921491.4634 -1393.2038 -2547.3518 ENERGY: 329 21066.6664 18910.0876 5668.0553 187.7546 -335996.4123 22586.9564 0.0000 0.0000 45124.3162 -222452.5758 164.1499 -267576.8920 -222059.3369 164.1499 -2499.2290 -2610.9952 921491.4634 -2499.2290 -2610.9952 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 21142.6835 18933.5042 5673.1988 187.2569 -336566.3114 22617.7578 0.0000 0.0000 45495.0142 -222516.8960 165.4984 -268011.9102 -222062.1154 165.4984 -3602.9589 -2673.3212 921491.4634 -3602.9589 -2673.3212 ENERGY: 331 21864.6855 19091.0591 5680.9136 186.3262 -336735.1749 22637.2713 0.0000 0.0000 44806.2160 -222468.7032 162.9927 -267274.9192 -222063.3975 162.9927 -4373.7648 -2707.8811 921491.4634 -4373.7648 -2707.8811 ENERGY: 332 22513.8605 19292.8541 5689.3391 185.0893 -336383.5021 22636.4042 0.0000 0.0000 43697.6284 -222368.3265 158.9600 -266065.9549 -222061.8465 158.9600 -4514.5071 -2704.7031 921491.4634 -4514.5071 -2704.7031 ENERGY: 333 21854.9973 19482.7898 5696.6505 183.7309 -335681.4583 22608.9728 0.0000 0.0000 43501.2418 -222353.0752 158.2456 -265854.3170 -222052.0757 158.2456 -3943.3087 -2666.2162 921491.4634 -3943.3087 -2666.2162 ENERGY: 334 20023.4849 19603.2616 5701.0454 182.3864 -334880.5303 22564.8641 0.0000 0.0000 44357.3051 -222448.1829 161.3597 -266805.4880 -222049.6964 161.3597 -2855.3039 -2607.1877 921491.4634 -2855.3039 -2607.1877 ENERGY: 335 18726.9584 19647.0450 5701.6423 181.1975 -334325.9458 22528.7344 0.0000 0.0000 45026.6263 -222513.7418 163.7945 -267540.3681 -222047.5436 163.7945 -1753.1270 -2542.6965 921491.4634 -1753.1270 -2542.6965 ENERGY: 336 19127.9135 19639.0996 5698.6021 180.2744 -334271.7859 22519.6996 0.0000 0.0000 44649.6647 -222456.5319 162.4232 -267106.1966 -222055.6205 162.4232 -1093.5006 -2488.8703 921491.4634 -1093.5006 -2488.8703 ENERGY: 337 20420.1634 19649.7064 5693.3319 179.7347 -334824.3562 22536.4221 0.0000 0.0000 43995.5998 -222349.3979 160.0439 -266344.9978 -222040.1028 160.0439 -1064.7184 -2460.5860 921491.4634 -1064.7184 -2460.5860 ENERGY: 338 21007.5746 19722.4643 5687.5590 179.5437 -335808.8624 22564.1942 0.0000 0.0000 44285.9174 -222361.6092 161.1000 -266647.5265 -222041.5961 161.1000 -1500.9499 -2462.8576 921491.4634 -1500.9499 -2462.8576 ENERGY: 339 20742.6011 19892.4865 5683.2969 179.6501 -336924.5163 22593.0216 0.0000 0.0000 45359.3480 -222474.1123 165.0048 -267833.4602 -222043.8633 165.0048 -2199.9376 -2485.1216 921491.4634 -2199.9376 -2485.1216 TIMING: 340 CPU: 160.972, 0.460493/step Wall: 160.972, 0.460493/step, 0.0204664 hours remaining, 3221.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 20898.6069 20139.5372 5681.9995 179.9655 -337821.3683 22621.7134 0.0000 0.0000 45758.5729 -222540.9729 166.4571 -268299.5458 -222070.3957 166.4571 -2966.9709 -2503.9485 921491.4634 -2966.9709 -2503.9485 ENERGY: 341 22051.8627 20407.8962 5684.3134 180.4786 -338209.1666 22646.3196 0.0000 0.0000 44797.5819 -222440.7142 162.9613 -267238.2961 -222054.5352 162.9613 -3585.3814 -2498.5443 921491.4634 -3585.3814 -2498.5443 ENERGY: 342 22895.9213 20582.1011 5689.2419 181.0293 -337942.4474 22653.2569 0.0000 0.0000 43612.4989 -222328.3980 158.6503 -265940.8969 -222054.3607 158.6503 -3711.7547 -2460.9856 921491.4634 -3711.7547 -2460.9856 ENERGY: 343 21993.5594 20596.8906 5695.1198 181.5548 -337132.3417 22633.1270 0.0000 0.0000 43686.5574 -222345.5327 158.9197 -266032.0901 -222053.2453 158.9197 -3217.8264 -2399.3477 921491.4634 -3217.8264 -2399.3477 ENERGY: 344 19898.5079 20447.2067 5699.9573 182.0106 -336095.2674 22596.5926 0.0000 0.0000 44790.9361 -222480.0563 162.9371 -267270.9924 -222071.3581 162.9371 -2338.1161 -2329.7493 921491.4634 -2338.1161 -2329.7493 ENERGY: 345 18694.7359 20199.0882 5702.3270 182.4513 -335224.1272 22568.7534 0.0000 0.0000 45351.4656 -222525.3059 164.9762 -267876.7715 -222058.0558 164.9762 -1576.2391 -2261.7961 921491.4634 -1576.2391 -2261.7961 ENERGY: 346 19350.9889 19892.9542 5701.0894 182.7368 -334783.0719 22565.1334 0.0000 0.0000 44652.5015 -222437.6676 162.4335 -267090.1692 -222056.8259 162.4335 -1239.3023 -2211.7782 921491.4634 -1239.3023 -2211.7782 ENERGY: 347 20669.8294 19583.9410 5696.3949 182.8447 -334881.4383 22581.1979 0.0000 0.0000 43831.1325 -222336.0979 159.4456 -266167.2304 -222056.9477 159.4456 -1358.8146 -2194.9213 921491.4634 -1358.8146 -2194.9213 ENERGY: 348 21062.2470 19315.9902 5689.3479 182.7918 -335425.6667 22604.2198 0.0000 0.0000 44195.9874 -222375.0825 160.7729 -266571.0699 -222064.0953 160.7729 -1766.2767 -2218.9159 921491.4634 -1766.2767 -2218.9159 ENERGY: 349 20718.9515 19143.3230 5681.9007 182.6959 -336197.3781 22630.4371 0.0000 0.0000 45349.6292 -222490.4405 164.9695 -267840.0697 -222056.3114 164.9695 -2336.6408 -2270.6251 921491.4634 -2336.6408 -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 -336836.8354 22661.9751 0.0000 0.0000 45710.0733 -222530.3110 166.2807 -268240.3843 -222058.0881 166.2807 -2896.5511 -2326.8869 921491.4634 -2896.5511 -2326.8869 ENERGY: 351 22235.3180 19085.8715 5672.3993 182.3762 -337072.3446 22693.2954 0.0000 0.0000 44770.4134 -222432.6709 162.8625 -267203.0843 -222058.6360 162.8625 -3254.0188 -2369.0509 921491.4634 -3254.0188 -2369.0509 ENERGY: 352 22912.9247 19180.1283 5672.7329 182.2243 -336794.7855 22708.6916 0.0000 0.0000 43795.3991 -222342.6845 159.3156 -266138.0835 -222059.3900 159.3156 -3190.0137 -2394.0290 921491.4634 -3190.0137 -2394.0290 ENERGY: 353 21825.9774 19344.0938 5676.6445 182.1014 -336147.6547 22699.4229 0.0000 0.0000 44043.1855 -222376.2294 160.2170 -266419.4148 -222047.6765 160.2170 -2709.1542 -2407.4664 921491.4634 -2709.1542 -2407.4664 ENERGY: 354 19814.0381 19544.5092 5682.7360 181.9868 -335375.1821 22676.8663 0.0000 0.0000 44983.0755 -222491.9702 163.6361 -267475.0457 -222046.2245 163.6361 -2040.9899 -2415.4742 921491.4634 -2040.9899 -2415.4742 ENERGY: 355 18879.8417 19773.7508 5689.2466 181.9196 -334823.9954 22664.4417 0.0000 0.0000 45120.2677 -222514.5273 164.1351 -267634.7950 -222044.8385 164.1351 -1600.3169 -2424.6827 921491.4634 -1600.3169 -2424.6827 ENERGY: 356 19622.4370 20015.8109 5694.4280 181.9402 -334758.7692 22674.4075 0.0000 0.0000 44153.0885 -222416.6570 160.6168 -266569.7456 -222053.0967 160.6168 -1622.0264 -2446.8267 921491.4634 -1622.0264 -2446.8267 ENERGY: 357 20687.2711 20255.1055 5697.1707 182.0215 -335288.0646 22700.2945 0.0000 0.0000 43438.0178 -222328.1835 158.0156 -265766.2014 -222042.2335 158.0156 -2061.3608 -2486.6664 921491.4634 -2061.3608 -2486.6664 ENERGY: 358 20785.4066 20424.8429 5696.9832 182.1295 -336225.9480 22730.2415 0.0000 0.0000 44019.5822 -222386.7621 160.1311 -266406.3443 -222043.9950 160.1311 -2636.8582 -2541.3594 921491.4634 -2636.8582 -2541.3594 ENERGY: 359 20493.6442 20484.4984 5694.4424 182.1894 -337270.5929 22762.0664 0.0000 0.0000 45152.8977 -222500.8544 164.2538 -267653.7521 -222046.1006 164.2538 -3161.2179 -2593.4282 921491.4634 -3161.2179 -2593.4282 TIMING: 360 CPU: 170.176, 0.460178/step Wall: 170.176, 0.460178/step, 0.0178958 hours remaining, 3221.726562 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 20418.0333 5690.9151 182.1442 -338077.5505 22797.1673 0.0000 0.0000 45362.4566 -222514.2525 165.0161 -267876.7091 -222065.3877 165.0161 -3505.9504 -2622.8572 921491.4634 -3505.9504 -2622.8572 ENERGY: 361 22462.8274 20259.6926 5688.3191 181.9496 -338397.1521 22827.2217 0.0000 0.0000 44580.8519 -222396.2898 162.1729 -266977.1418 -222052.4541 162.1729 -3542.5443 -2618.5019 921491.4634 -3542.5443 -2618.5019 ENERGY: 362 22808.6000 20031.2789 5688.3203 181.6679 -338079.7607 22835.7522 0.0000 0.0000 44200.9551 -222333.1863 160.7909 -266534.1414 -222051.2758 160.7909 -3087.0696 -2583.1906 921491.4634 -3087.0696 -2583.1906 ENERGY: 363 21303.6020 19794.1187 5692.1162 181.3427 -337235.0084 22818.0648 0.0000 0.0000 45033.6625 -222412.1016 163.8201 -267445.7640 -222049.5301 163.8201 -2242.6819 -2529.7064 921491.4634 -2242.6819 -2529.7064 ENERGY: 364 19323.8976 19612.6013 5699.8913 181.0103 -336175.1995 22790.5189 0.0000 0.0000 46034.3486 -222532.9316 167.4603 -268567.2802 -222068.5921 167.4603 -1420.0426 -2476.3758 921491.4634 -1420.0426 -2476.3758 ENERGY: 365 18830.5840 19548.3419 5710.7558 180.6857 -335316.0966 22775.7827 0.0000 0.0000 45760.0885 -222509.8580 166.4626 -268269.9465 -222057.4406 166.4626 -1100.2608 -2433.4824 921491.4634 -1100.2608 -2433.4824 ENERGY: 366 19854.2637 19578.5648 5722.5902 180.3919 -334923.1925 22780.3498 0.0000 0.0000 44422.2470 -222384.7852 161.5959 -266807.0321 -222057.2780 161.5959 -1392.6927 -2417.6865 921491.4634 -1392.6927 -2417.6865 ENERGY: 367 20741.0595 19662.8834 5732.9484 180.1165 -335098.3155 22794.3490 0.0000 0.0000 43662.6183 -222324.3404 158.8326 -265986.9587 -222058.3717 158.8326 -2104.1275 -2437.9270 921491.4634 -2104.1275 -2437.9270 ENERGY: 368 20561.5938 19748.2120 5739.6691 179.8275 -335728.0872 22808.6648 0.0000 0.0000 44272.8404 -222417.2796 161.0524 -266690.1201 -222068.2915 161.0524 -2928.4887 -2487.3071 921491.4634 -2928.4887 -2487.3071 ENERGY: 369 20346.9679 19812.6206 5741.6369 179.5048 -336580.3306 22825.3355 0.0000 0.0000 45155.6305 -222518.6344 164.2638 -267674.2649 -222061.1004 164.2638 -3666.9892 -2542.4574 921491.4634 -3666.9892 -2542.4574 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 21302.3706 19815.7283 5738.6028 179.1429 -337296.0553 22846.3046 0.0000 0.0000 44920.4941 -222493.4119 163.4084 -267413.9061 -222062.2629 163.4084 -4081.4436 -2576.8190 921491.4634 -4081.4436 -2576.8190 ENERGY: 371 22799.2771 19758.4808 5731.5881 178.8004 -337606.4369 22861.3507 0.0000 0.0000 43904.8961 -222372.0437 159.7139 -266276.9398 -222061.9342 159.7139 -3956.1480 -2578.2818 921491.4634 -3956.1480 -2578.2818 ENERGY: 372 22964.3596 19665.2851 5722.4283 178.5955 -337391.7866 22854.0833 0.0000 0.0000 43672.6555 -222334.3793 158.8691 -266007.0348 -222060.3197 158.8691 -3189.3382 -2552.6173 921491.4634 -3189.3382 -2552.6173 ENERGY: 373 21253.1597 19603.3417 5713.4759 178.7080 -336784.3110 22822.4877 0.0000 0.0000 44782.9950 -222430.1430 162.9082 -267213.1380 -222050.3115 162.9082 -2037.0649 -2511.6657 921491.4634 -2037.0649 -2511.6657 ENERGY: 374 19285.9366 19613.0720 5706.5680 179.1985 -336019.1231 22785.5044 0.0000 0.0000 45912.3279 -222536.5157 167.0164 -268448.8436 -222048.2691 167.0164 -983.4306 -2469.0311 921491.4634 -983.4306 -2469.0311 ENERGY: 375 18893.7028 19735.2394 5703.0316 180.0533 -335443.7682 22766.6829 0.0000 0.0000 45660.9721 -222504.0862 166.1021 -268165.0583 -222047.0945 166.1021 -539.4861 -2439.8662 921491.4634 -539.4861 -2439.8662 ENERGY: 376 19884.0273 19962.1763 5703.2010 181.1433 -335321.8629 22772.8696 0.0000 0.0000 44434.3277 -222384.1177 161.6399 -266818.4454 -222050.5531 161.6399 -874.6223 -2439.6904 921491.4634 -874.6223 -2439.6904 ENERGY: 377 20646.4609 20251.1592 5706.5521 182.3248 -335763.5800 22794.3769 0.0000 0.0000 43848.2755 -222334.4304 159.5080 -266182.7060 -222041.4014 159.5080 -1819.5859 -2472.4987 921491.4634 -1819.5859 -2472.4987 ENERGY: 378 20473.8101 20495.6594 5711.4639 183.2952 -336584.2277 22821.5832 0.0000 0.0000 44474.7537 -222423.6623 161.7869 -266898.4159 -222044.3969 161.7869 -2972.9875 -2523.3500 921491.4634 -2972.9875 -2523.3500 ENERGY: 379 20419.4578 20623.8791 5716.2160 183.8420 -337495.6095 22854.5148 0.0000 0.0000 45185.6414 -222512.0584 164.3729 -267697.6998 -222047.0131 164.3729 -3997.4174 -2563.3074 921491.4634 -3997.4174 -2563.3074 TIMING: 380 CPU: 179.371, 0.459742/step Wall: 179.371, 0.459742/step, 0.0153247 hours remaining, 3221.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 21458.1131 20605.4120 5719.3306 183.8284 -338176.3451 22892.6525 0.0000 0.0000 44833.7903 -222483.2182 163.0930 -267317.0085 -222063.6481 163.0930 -4580.2703 -2564.2102 921491.4634 -4580.2703 -2564.2102 ENERGY: 381 22824.3125 20467.0311 5720.1164 183.2929 -338395.2410 22923.6565 0.0000 0.0000 43906.3006 -222370.5309 159.7191 -266276.8315 -222053.0347 159.7191 -4470.7197 -2514.6122 921491.4634 -4470.7197 -2514.6122 ENERGY: 382 22844.1903 20220.4986 5718.3197 182.2157 -338010.6532 22930.5469 0.0000 0.0000 43766.5300 -222348.3520 159.2106 -266114.8819 -222051.0364 159.2106 -3524.7150 -2418.5489 921491.4634 -3524.7150 -2418.5489 ENERGY: 383 21263.6993 19910.9247 5714.6670 180.7420 -337128.0226 22911.2841 0.0000 0.0000 44707.9444 -222438.7612 162.6352 -267146.7056 -222048.1881 162.6352 -2023.0804 -2294.0133 921491.4634 -2023.0804 -2294.0133 ENERGY: 384 19625.4114 19596.0354 5710.5349 179.0647 -336052.0490 22884.2530 0.0000 0.0000 45539.1833 -222517.5663 165.6590 -268056.7496 -222062.0931 165.6590 -569.2381 -2166.9360 921491.4634 -569.2381 -2166.9360 ENERGY: 385 19327.8181 19356.8912 5707.7751 177.4354 -335210.6406 22871.6140 0.0000 0.0000 45299.7172 -222469.3895 164.7879 -267769.1067 -222051.0999 164.7879 215.3513 -2064.3638 921491.4634 215.3513 -2064.3638 ENERGY: 386 19981.2273 19220.9465 5707.6637 175.9384 -334865.1823 22880.7954 0.0000 0.0000 44519.8587 -222378.7521 161.9510 -266898.6109 -222051.0443 161.9510 122.6668 -2011.2430 921491.4634 122.6668 -2011.2430 ENERGY: 387 20367.2861 19202.4845 5710.9354 174.6759 -335109.8731 22905.2740 0.0000 0.0000 44377.1817 -222372.0355 161.4320 -266749.2172 -222053.0056 161.4320 -738.9587 -2019.1691 921491.4634 -738.9587 -2019.1691 ENERGY: 388 20282.3989 19280.0168 5717.2934 173.7038 -335824.1521 22938.2897 0.0000 0.0000 44972.7761 -222459.6734 163.5986 -267432.4496 -222067.4821 163.5986 -2063.8556 -2076.2823 921491.4634 -2063.8556 -2076.2823 ENERGY: 389 20685.9714 19431.2565 5725.6291 173.0778 -336772.2806 22978.5916 0.0000 0.0000 45279.3793 -222498.3749 164.7139 -267777.7542 -222059.2969 164.7139 -3501.7342 -2158.1994 921491.4634 -3501.7342 -2158.1994 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 21929.5051 19598.7449 5733.9032 172.7580 -337596.2515 23021.3359 0.0000 0.0000 44698.9839 -222441.0206 162.6026 -267140.0044 -222061.4799 162.6026 -4540.4925 -2229.7776 921491.4634 -4540.4925 -2229.7776 ENERGY: 391 22937.3142 19764.3495 5740.3107 172.7562 -338017.7279 23051.7297 0.0000 0.0000 43987.0074 -222364.2601 160.0126 -266351.2675 -222061.6925 160.0126 -4746.5208 -2270.9350 921491.4634 -4746.5208 -2270.9350 ENERGY: 392 22488.0358 19924.0528 5743.6080 173.0775 -337898.4686 23055.0070 0.0000 0.0000 44125.3370 -222389.3506 160.5158 -266514.6875 -222067.3169 160.5158 -3965.0288 -2276.9603 921491.4634 -3965.0288 -2276.9603 ENERGY: 393 20924.3595 20087.8867 5743.5041 173.6901 -337346.1127 23032.5724 0.0000 0.0000 44913.3820 -222470.7179 163.3825 -267384.0999 -222058.1711 163.3825 -2525.7427 -2257.0111 921491.4634 -2525.7427 -2257.0111 ENERGY: 394 19713.0845 20210.4902 5740.1181 174.4904 -336587.4367 23002.1141 0.0000 0.0000 45247.1174 -222500.0220 164.5966 -267747.1394 -222054.8629 164.5966 -988.4119 -2227.7234 921491.4634 -988.4119 -2227.7234 ENERGY: 395 19644.4019 20265.5067 5734.3763 175.3161 -335972.1483 22982.1018 0.0000 0.0000 44739.8939 -222430.5516 162.7514 -267170.4455 -222052.2374 162.7514 57.9321 -2215.1748 921491.4634 57.9321 -2215.1748 ENERGY: 396 20000.9211 20248.4506 5727.6303 175.9620 -335765.9672 22978.8837 0.0000 0.0000 44270.3051 -222363.8144 161.0432 -266634.1195 -222050.8951 161.0432 285.8963 -2246.0849 921491.4634 285.8963 -2246.0849 ENERGY: 397 19906.7786 20200.7711 5721.4919 176.2273 -336102.8179 22990.0374 0.0000 0.0000 44712.8673 -222394.6443 162.6531 -267107.5117 -222042.6601 162.6531 -376.0864 -2327.2103 921491.4634 -376.0864 -2327.2103 ENERGY: 398 19692.8118 20133.3592 5716.9814 176.0456 -336812.3382 23014.0584 0.0000 0.0000 45592.7320 -222486.3498 165.8538 -268079.0818 -222045.7224 165.8538 -1710.2238 -2443.6966 921491.4634 -1710.2238 -2443.6966 ENERGY: 399 20395.5108 20061.2892 5714.6367 175.4775 -337634.0287 23050.4586 0.0000 0.0000 45731.2026 -222505.4533 166.3575 -268236.6559 -222049.1605 166.3575 -3349.4393 -2564.3620 921491.4634 -3349.4393 -2564.3620 LDB: ============= START OF LOAD BALANCING ============== 191.442 LDB: Largest compute 230 load 0.526073 is 1.2% of average load 45.638775 LDB: Average compute 0.063944 is 0.1% of average load 45.638775 LDB: TIME 191.444 LOAD: AVG 45.6388 MAX 46.0235 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.73 MB LDB: TIME 191.445 LOAD: AVG 45.6388 MAX 46.0235 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.73 MB LDB: TIME 191.445 LOAD: AVG 45.6388 MAX 46.0235 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.73 MB LDB: ============== END OF LOAD BALANCING =============== 191.445 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 191.446 Info: Benchmark time: 4 CPUs 0.460178 s/step 5.32613 days/ns 3221.73 MB memory TIMING: 400 CPU: 188.568, 0.459843/step Wall: 188.568, 0.459843/step, 0.0127734 hours remaining, 3221.726562 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 21983.9556 19981.4882 5714.2278 174.7230 -338264.6728 23090.3527 0.0000 0.0000 44890.2682 -222429.6573 163.2985 -267319.9255 -222060.6833 163.2985 -4748.6078 -2656.9998 921491.4634 -4748.6078 -2656.9998 ENERGY: 401 23053.7071 19909.1478 5715.0562 174.0724 -338477.1022 23114.9567 0.0000 0.0000 44157.6677 -222352.4945 160.6335 -266510.1622 -222050.1992 160.6335 -5384.8815 -2700.1794 921491.4634 -5384.8815 -2700.1794 ENERGY: 402 22444.0479 19835.9108 5715.8942 173.8391 -338107.6286 23109.6378 0.0000 0.0000 44436.8096 -222391.4892 161.6489 -266828.2988 -222049.2228 161.6489 -4939.3794 -2681.7025 921491.4634 -4939.3794 -2681.7025 ENERGY: 403 20784.9694 19778.4827 5715.7218 174.2695 -337239.9783 23077.8402 0.0000 0.0000 45225.5960 -222483.0986 164.5183 -267708.6946 -222046.6856 164.5183 -3613.5977 -2605.7428 921491.4634 -3613.5977 -2605.7428 ENERGY: 404 19687.5952 19735.4028 5713.8114 175.5084 -336169.1140 23038.2900 0.0000 0.0000 45313.8391 -222504.6671 164.8393 -267818.5063 -222060.2373 164.8393 -1967.0747 -2494.0439 921491.4634 -1967.0747 -2494.0439 ENERGY: 405 19798.8800 19696.7724 5710.0280 177.6162 -335317.9348 23008.3948 0.0000 0.0000 44511.4434 -222414.8000 161.9204 -266926.2434 -222047.5591 161.9204 -627.4748 -2380.7863 921491.4634 -627.4748 -2380.7863 ENERGY: 406 20210.3504 19614.0442 5704.4964 180.4779 -334953.8238 22994.4763 0.0000 0.0000 43902.7662 -222347.2123 159.7062 -266249.9785 -222046.2406 159.7062 66.0353 -2300.4796 921491.4634 66.0353 -2300.4796 ENERGY: 407 20044.4890 19493.9063 5698.1032 183.8794 -335181.5233 22996.8162 0.0000 0.0000 44376.0633 -222388.2661 161.4279 -266764.3294 -222047.0772 161.4279 -41.3220 -2272.9969 921491.4634 -41.3220 -2272.9969 ENERGY: 408 19735.8472 19387.6642 5692.2151 187.5226 -335902.8217 23017.8174 0.0000 0.0000 45394.4119 -222487.3432 165.1324 -267881.7551 -222063.5312 165.1324 -920.8281 -2294.1555 921491.4634 -920.8281 -2294.1555 ENERGY: 409 20350.1188 19376.4605 5688.4775 191.1593 -336896.6845 23057.9923 0.0000 0.0000 45733.6058 -222498.8703 166.3663 -268232.4761 -222051.6704 166.3663 -2367.4920 -2346.9324 921491.4634 -2367.4920 -2346.9324 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 21850.5210 19470.1801 5687.6649 194.4179 -337813.1843 23106.2029 0.0000 0.0000 45077.0715 -222427.1260 163.9780 -267504.1975 -222054.6427 163.9780 -3838.6212 -2402.0239 921491.4634 -3838.6212 -2402.0239 ENERGY: 411 22931.8000 19651.0975 5689.8740 197.0388 -338354.2241 23140.9046 0.0000 0.0000 44380.5346 -222362.9746 161.4442 -266743.5092 -222056.2114 161.4442 -4745.1591 -2436.8800 921491.4634 -4745.1591 -2436.8800 ENERGY: 412 22535.8951 19878.8220 5694.3233 198.8205 -338356.4972 23146.2936 0.0000 0.0000 44499.5082 -222402.8344 161.8770 -266902.3426 -222068.4600 161.8770 -4717.2139 -2436.3028 921491.4634 -4717.2139 -2436.3028 ENERGY: 413 21130.1418 20138.5248 5699.9334 199.7191 -337872.5316 23125.1116 0.0000 0.0000 45113.2139 -222465.8871 164.1095 -267579.1010 -222055.3454 164.1095 -3850.6269 -2398.9549 921491.4634 -3850.6269 -2398.9549 ENERGY: 414 19987.3856 20381.5507 5705.1135 199.5118 -337122.7796 23094.4557 0.0000 0.0000 45271.6525 -222483.1099 164.6858 -267754.7623 -222052.1625 164.6858 -2501.3241 -2333.9464 921491.4634 -2501.3241 -2333.9464 ENERGY: 415 19745.2665 20572.1260 5708.7452 198.1487 -336456.1971 23071.1991 0.0000 0.0000 44733.2271 -222427.4846 162.7272 -267160.7117 -222049.0347 162.7272 -1174.6452 -2266.5615 921491.4634 -1174.6452 -2266.5615 ENERGY: 416 19942.3169 20661.9897 5710.0857 195.6953 -336157.5861 23063.1714 0.0000 0.0000 44200.2847 -222384.0424 160.7885 -266584.3271 -222052.9647 160.7885 -282.7614 -2224.6897 921491.4634 -282.7614 -2224.6897 ENERGY: 417 20031.3751 20631.3210 5709.0494 192.4696 -336373.1075 23072.1097 0.0000 0.0000 44338.4614 -222398.3213 161.2911 -266736.7827 -222044.6997 161.2911 -112.4554 -2227.1700 921491.4634 -112.4554 -2227.1700 ENERGY: 418 20154.6649 20457.0910 5705.5847 188.6536 -336970.7867 23098.6725 0.0000 0.0000 44915.1418 -222450.9782 163.3889 -267366.1200 -222046.7096 163.3889 -671.8547 -2269.9922 921491.4634 -671.8547 -2269.9922 ENERGY: 419 20790.7631 20185.5524 5700.4810 184.6054 -337717.8756 23139.8022 0.0000 0.0000 45250.3098 -222466.3617 164.6082 -267716.6714 -222049.5953 164.6082 -1783.9423 -2336.6465 921491.4634 -1783.9423 -2336.6465 TIMING: 420 CPU: 197.744, 0.458824/step Wall: 197.744, 0.458824/step, 0.0101961 hours remaining, 3221.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 21812.8758 19887.3911 5695.0415 180.6770 -338321.5507 23183.0572 0.0000 0.0000 45121.9774 -222440.5306 164.1414 -267562.5080 -222061.1149 164.1414 -3051.6030 -2402.9273 921491.4634 -3051.6030 -2402.9273 ENERGY: 421 22491.6105 19639.6136 5690.9238 177.2518 -338550.3529 23210.1382 0.0000 0.0000 44931.8957 -222408.9194 163.4499 -267340.8151 -222052.6020 163.4499 -4041.3726 -2452.8636 921491.4634 -4041.3726 -2452.8636 ENERGY: 422 22275.7614 19449.5349 5688.9976 174.4058 -338225.0308 23208.5473 0.0000 0.0000 45004.7079 -222423.0759 163.7148 -267427.7837 -222052.8451 163.7148 -4363.1152 -2465.6373 921491.4634 -4363.1152 -2465.6373 ENERGY: 423 21418.8985 19324.4272 5689.6736 172.2145 -337416.8950 23180.6038 0.0000 0.0000 45183.9709 -222447.1065 164.3669 -267631.0774 -222051.5234 164.3669 -3955.8306 -2434.9306 921491.4634 -3955.8306 -2434.9306 ENERGY: 424 20531.3308 19270.7815 5692.6542 170.6563 -336406.2759 23140.4644 0.0000 0.0000 45151.0455 -222449.3432 164.2471 -267600.3888 -222060.4129 164.2471 -3030.1608 -2370.2033 921491.4634 -3030.1608 -2370.2033 ENERGY: 425 19942.3359 19314.5606 5697.3263 169.6876 -335607.5201 23103.7918 0.0000 0.0000 44956.0480 -222423.7699 163.5377 -267379.8180 -222050.7965 163.5377 -1980.9653 -2297.0090 921491.4634 -1980.9653 -2297.0090 ENERGY: 426 19603.3347 19432.3067 5702.4947 169.0990 -335270.6873 23080.2890 0.0000 0.0000 44862.7385 -222420.4248 163.1983 -267283.1632 -222049.1091 163.1983 -1125.8051 -2237.7215 921491.4634 -1125.8051 -2237.7215 ENERGY: 427 19598.5318 19595.2895 5707.1504 168.7509 -335498.4317 23074.5004 0.0000 0.0000 44915.2775 -222438.9312 163.3894 -267354.2087 -222048.7340 163.3894 -741.9010 -2207.6355 921491.4634 -741.9010 -2207.6355 ENERGY: 428 20140.4229 19760.4167 5710.4628 168.5259 -336199.9854 23087.7675 0.0000 0.0000 44884.2596 -222448.1300 163.2766 -267332.3896 -222058.0552 163.2766 -935.5733 -2206.9585 921491.4634 -935.5733 -2206.9585 ENERGY: 429 21147.3675 19912.0616 5712.1357 168.3557 -337181.5908 23116.4519 0.0000 0.0000 44706.5247 -222418.6937 162.6300 -267125.2184 -222045.4884 162.6300 -1630.8086 -2233.4562 921491.4634 -1630.8086 -2233.4562 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 22013.9872 20024.3736 5712.1700 168.1897 -338096.9207 23149.4491 0.0000 0.0000 44626.3102 -222402.4409 162.3383 -267028.7512 -222047.3918 162.3383 -2472.2458 -2268.0465 921491.4634 -2472.2458 -2268.0465 ENERGY: 431 22204.1022 20111.4152 5711.2600 168.0704 -338644.7648 23172.3803 0.0000 0.0000 44858.4631 -222419.0735 163.1828 -267277.5366 -222048.7172 163.1828 -3116.2806 -2293.5592 921491.4634 -3116.2806 -2293.5592 ENERGY: 432 21768.3705 20188.6725 5710.3546 168.1086 -338651.2107 23176.0844 0.0000 0.0000 45177.9910 -222461.6290 164.3451 -267639.6200 -222065.9064 164.3451 -3350.2744 -2296.1499 921491.4634 -3350.2744 -2296.1499 ENERGY: 433 21200.9072 20275.9665 5710.3763 168.4633 -338164.0643 23162.2909 0.0000 0.0000 45192.9284 -222453.1317 164.3995 -267646.0600 -222052.5988 164.3995 -3187.3734 -2272.1278 921491.4634 -3187.3734 -2272.1278 ENERGY: 434 20730.3411 20338.1502 5711.6061 169.3247 -337394.2710 23140.7734 0.0000 0.0000 44883.0998 -222420.9757 163.2724 -267304.0755 -222051.1468 163.2724 -2694.3109 -2227.7887 921491.4634 -2694.3109 -2227.7887 ENERGY: 435 20235.2200 20362.4018 5714.0003 170.8455 -336680.6561 23123.4096 0.0000 0.0000 44675.9839 -222398.7950 162.5190 -267074.7789 -222049.5894 162.5190 -2061.3583 -2179.8953 921491.4634 -2061.3583 -2179.8953 ENERGY: 436 19670.9243 20349.9984 5717.2345 173.0864 -336303.8813 23119.9076 0.0000 0.0000 44847.0982 -222425.6319 163.1414 -267272.7300 -222059.6961 163.1414 -1520.6598 -2145.1617 921491.4634 -1520.6598 -2145.1617 ENERGY: 437 19434.5518 20329.5094 5720.9893 175.9827 -336411.9784 23136.3866 0.0000 0.0000 45159.2685 -222455.2902 164.2770 -267614.5587 -222050.7504 164.2770 -1319.1169 -2134.4848 921491.4634 -1319.1169 -2134.4848 ENERGY: 438 19935.1532 20278.6096 5724.6883 179.3848 -336899.4575 23173.5517 0.0000 0.0000 45148.1323 -222459.9375 164.2365 -267608.0697 -222051.5670 164.2365 -1493.0941 -2145.0881 921491.4634 -1493.0941 -2145.0881 ENERGY: 439 21052.7405 20184.4296 5727.7929 183.0561 -337561.7716 23224.7480 0.0000 0.0000 44760.8211 -222428.1834 162.8276 -267189.0045 -222052.7967 162.8276 -1936.1989 -2169.8746 921491.4634 -1936.1989 -2169.8746 TIMING: 440 CPU: 206.912, 0.458393/step Wall: 206.912, 0.458393/step, 0.00763989 hours remaining, 3221.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 22071.5682 20036.2371 5729.7527 186.7201 -338123.1803 23276.2484 0.0000 0.0000 44417.5458 -222405.1081 161.5788 -266822.6539 -222059.4775 161.5788 -2408.4613 -2197.9671 921491.4634 -2408.4613 -2197.9671 ENERGY: 441 22355.5486 19860.0407 5730.3487 190.1145 -338361.1711 23313.2043 0.0000 0.0000 44502.6961 -222409.2180 161.8886 -266911.9142 -222050.0862 161.8886 -2716.1028 -2221.5313 921491.4634 -2716.1028 -2221.5313 ENERGY: 442 21853.6118 19664.5347 5729.4854 192.9411 -338090.1528 23327.1565 0.0000 0.0000 44880.6317 -222441.7915 163.2634 -267322.4232 -222049.7757 163.2634 -2710.5576 -2229.0696 921491.4634 -2710.5576 -2229.0696 ENERGY: 443 21064.3315 19487.0719 5727.6164 194.9329 -337369.3145 23320.0155 0.0000 0.0000 45118.1106 -222457.2356 164.1273 -267575.3462 -222048.5998 164.1273 -2448.1648 -2220.3531 921491.4634 -2448.1648 -2220.3531 ENERGY: 444 20449.3361 19357.2686 5725.4095 195.8735 -336464.1918 23301.5273 0.0000 0.0000 44987.7178 -222447.0590 163.6530 -267434.7768 -222057.9799 163.6530 -2090.2098 -2206.4399 921491.4634 -2090.2098 -2206.4399 ENERGY: 445 20125.5607 19307.2513 5723.6513 195.6942 -335759.3911 23283.8136 0.0000 0.0000 44708.7157 -222414.7043 162.6380 -267123.4200 -222046.5430 162.6380 -1846.9625 -2201.6925 921491.4634 -1846.9625 -2201.6925 ENERGY: 446 19947.6807 19324.9001 5722.5429 194.3235 -335494.5707 23276.0448 0.0000 0.0000 44620.2946 -222408.7840 162.3164 -267029.0787 -222046.1622 162.3164 -1800.7518 -2216.7293 921491.4634 -1800.7518 -2216.7293 ENERGY: 447 19914.2851 19416.0206 5722.2107 191.8641 -335769.4401 23282.7455 0.0000 0.0000 44816.5089 -222425.8051 163.0301 -267242.3141 -222046.8344 163.0301 -1993.3113 -2253.0603 921491.4634 -1993.3113 -2253.0603 ENERGY: 448 20187.5923 19583.6797 5722.5764 188.5554 -336503.1805 23303.8901 0.0000 0.0000 45065.6679 -222451.2187 163.9365 -267516.8866 -222059.3482 163.9365 -2372.1880 -2303.7899 921491.4634 -2372.1880 -2303.7899 ENERGY: 449 20877.4059 19832.6984 5723.5712 184.8596 -337500.9079 23334.5921 0.0000 0.0000 45101.1685 -222446.6121 164.0657 -267547.7806 -222047.7101 164.0657 -2827.1083 -2356.1408 921491.4634 -2827.1083 -2356.1408 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 20108.1299 5724.4776 181.0898 -338419.3259 23364.6241 0.0000 0.0000 44854.3104 -222432.2088 163.1677 -267286.5192 -222048.7862 163.1677 -3116.6758 -2394.3897 921491.4634 -3116.6758 -2394.3897 ENERGY: 451 22355.5904 20357.7256 5724.7144 177.6517 -338952.0920 23381.8006 0.0000 0.0000 44542.6992 -222411.9102 162.0341 -266954.6094 -222048.8247 162.0341 -3074.2534 -2405.7798 921491.4634 -3074.2534 -2405.7798 ENERGY: 452 22246.2017 20536.0136 5723.8953 174.8859 -338927.1550 23378.0943 0.0000 0.0000 44452.9201 -222415.1440 161.7075 -266868.0641 -222059.6371 161.7075 -2659.9606 -2384.7569 921491.4634 -2659.9606 -2384.7569 ENERGY: 453 21399.8727 20641.1314 5722.2878 173.1350 -338392.7947 23354.5908 0.0000 0.0000 44683.7040 -222418.0731 162.5470 -267101.7771 -222043.5372 162.5470 -2048.3339 -2342.4669 921491.4634 -2048.3339 -2342.4669 ENERGY: 454 20248.3380 20654.1377 5720.2217 172.3637 -337567.1428 23320.6902 0.0000 0.0000 45008.1473 -222443.2442 163.7273 -267451.3915 -222041.8392 163.7273 -1453.4579 -2293.1451 921491.4634 -1453.4579 -2293.1451 ENERGY: 455 19486.7907 20584.7123 5718.4844 172.5169 -336790.6466 23290.4024 0.0000 0.0000 45086.5795 -222451.1604 164.0126 -267537.7398 -222040.8571 164.0126 -1151.8824 -2255.8572 921491.4634 -1151.8824 -2255.8572 ENERGY: 456 19493.3724 20440.6802 5717.7556 173.4249 -336350.1089 23274.9632 0.0000 0.0000 44811.4730 -222438.4397 163.0118 -267249.9127 -222055.3488 163.0118 -1305.5005 -2245.5824 921491.4634 -1305.5005 -2245.5824 ENERGY: 457 20047.4931 20251.9436 5718.5580 174.9241 -336395.8178 23277.8276 0.0000 0.0000 44521.8708 -222403.2005 161.9583 -266925.0713 -222049.4135 161.9583 -1906.4166 -2263.5014 921491.4634 -1906.4166 -2263.5014 ENERGY: 458 20585.8436 20019.2723 5720.7061 176.6081 -336835.0971 23294.7175 0.0000 0.0000 44632.7893 -222405.1601 162.3618 -267037.9495 -222051.2825 162.3618 -2684.6989 -2301.0428 921491.4634 -2684.6989 -2301.0428 ENERGY: 459 20903.4946 19784.9690 5724.0021 178.1985 -337468.1654 23318.6986 0.0000 0.0000 45113.9372 -222444.8655 164.1121 -267558.8027 -222053.1414 164.1121 -3350.5834 -2341.5797 921491.4634 -3350.5834 -2341.5797 TIMING: 460 CPU: 216.064, 0.457618/step Wall: 216.064, 0.457618/step, 0.00508464 hours remaining, 3221.726562 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 21262.6140 19597.9063 5728.0972 179.4910 -338014.3774 23341.8005 0.0000 0.0000 45423.8568 -222480.6117 165.2395 -267904.4685 -222064.6836 165.2395 -3669.8203 -2365.2412 921491.4634 -3669.8203 -2365.2412 ENERGY: 461 21862.8765 19507.1074 5732.5753 180.4333 -338251.6221 23355.3939 0.0000 0.0000 45154.6137 -222458.6219 164.2601 -267613.2357 -222058.0507 164.2601 -3556.1666 -2361.1799 921491.4634 -3556.1666 -2361.1799 ENERGY: 462 22264.2257 19487.8108 5736.4823 180.9531 -337988.7172 23351.1090 0.0000 0.0000 44559.9289 -222408.2074 162.0968 -266968.1364 -222056.7214 162.0968 -2954.8199 -2323.4250 921491.4634 -2954.8199 -2323.4250 ENERGY: 463 21821.1790 19513.9014 5738.9361 181.1160 -337284.1028 23326.9482 0.0000 0.0000 44313.4569 -222388.5652 161.2002 -266702.0222 -222054.6242 161.2002 -2012.4422 -2264.0777 921491.4634 -2012.4422 -2264.0777 ENERGY: 464 20535.2457 19559.9270 5739.2518 181.0096 -336389.3840 23291.1946 0.0000 0.0000 44654.0266 -222428.7287 162.4391 -267082.7553 -222058.5731 162.4391 -1050.9225 -2205.5268 921491.4634 -1050.9225 -2205.5268 ENERGY: 465 19322.7825 19631.8851 5737.2899 180.7155 -335701.1533 23259.7396 0.0000 0.0000 45094.5686 -222474.1722 164.0416 -267568.7408 -222052.9390 164.0416 -512.3345 -2174.4008 921491.4634 -512.3345 -2174.4008 ENERGY: 466 19088.4511 19708.3578 5733.2107 180.2808 -335443.7726 23245.0609 0.0000 0.0000 45020.7904 -222467.6208 163.7733 -267488.4113 -222052.9787 163.7733 -630.3314 -2182.6710 921491.4634 -630.3314 -2182.6710 ENERGY: 467 19841.8071 19783.1740 5727.6704 179.7757 -335721.0953 23249.4535 0.0000 0.0000 44523.6662 -222415.5484 161.9649 -266939.2146 -222054.3497 161.9649 -1393.6030 -2232.5924 921491.4634 -1393.6030 -2232.5924 ENERGY: 468 20761.8482 19845.4941 5721.5089 179.2779 -336451.5672 23265.8131 0.0000 0.0000 44291.6583 -222385.9667 161.1209 -266677.6250 -222056.3595 161.1209 -2508.6716 -2314.1340 921491.4634 -2508.6716 -2314.1340 ENERGY: 469 21236.3016 19910.2021 5715.6824 178.8504 -337458.3210 23284.3967 0.0000 0.0000 44720.3200 -222412.5678 162.6802 -267132.8878 -222046.0755 162.6802 -3596.7408 -2405.7973 921491.4634 -3596.7408 -2405.7973 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 21411.1732 19972.8935 5710.9491 178.5947 -338383.2517 23297.0678 0.0000 0.0000 45346.4571 -222466.1161 164.9579 -267812.5733 -222047.6094 164.9579 -4259.6997 -2477.6832 921491.4634 -4259.6997 -2477.6832 ENERGY: 471 21732.8680 20054.6838 5707.9626 178.5890 -338913.2462 23297.5091 0.0000 0.0000 45471.3362 -222470.2975 165.4122 -267941.6338 -222047.5364 165.4122 -4290.5684 -2504.3176 921491.4634 -4290.5684 -2504.3176 ENERGY: 472 22081.2362 20161.5555 5707.0091 178.9047 -338870.6774 23279.4497 0.0000 0.0000 45028.5293 -222433.9930 163.8014 -267462.5222 -222059.5059 163.8014 -3659.7359 -2479.9183 921491.4634 -3659.7359 -2479.9183 ENERGY: 473 21866.1361 20289.3430 5707.9843 179.6165 -338307.7199 23240.7369 0.0000 0.0000 44634.5172 -222389.3860 162.3681 -267023.9031 -222043.8540 162.3681 -2556.3614 -2408.1657 921491.4634 -2556.3614 -2408.1657 ENERGY: 474 20842.9702 20372.0990 5710.2160 180.7466 -337438.4561 23189.2353 0.0000 0.0000 44733.2307 -222409.9582 162.7272 -267143.1889 -222041.2620 162.7272 -1295.5522 -2316.2728 921491.4634 -1295.5522 -2316.2728 ENERGY: 475 19674.2080 20371.7677 5712.9876 182.2512 -336604.2323 23142.3823 0.0000 0.0000 45070.2140 -222450.4217 163.9531 -267520.6356 -222039.4531 163.9531 -344.6447 -2232.2125 921491.4634 -344.6447 -2232.2125 ENERGY: 476 19235.7863 20282.0276 5715.7683 184.0125 -336100.0916 23115.8471 0.0000 0.0000 45106.0636 -222460.5863 164.0835 -267566.6498 -222053.6139 164.0835 -92.4049 -2183.0653 921491.4634 -92.4049 -2183.0653 ENERGY: 477 19704.7252 20145.9813 5718.4976 185.9230 -336101.8803 23114.2943 0.0000 0.0000 44812.3213 -222420.1376 163.0149 -267232.4589 -222044.8413 163.0149 -667.4947 -2171.8229 921491.4634 -667.4947 -2171.8229 ENERGY: 478 20493.4778 19974.7637 5721.0254 187.7262 -336537.4051 23131.2464 0.0000 0.0000 44627.0340 -222402.1316 162.3409 -267029.1656 -222047.4108 162.3409 -1807.1606 -2198.7957 921491.4634 -1807.1606 -2198.7957 ENERGY: 479 21125.3060 19793.3954 5723.3295 189.2099 -337215.5852 23156.6775 0.0000 0.0000 44802.1586 -222425.5084 162.9779 -267227.6670 -222050.5461 162.9779 -3089.8519 -2246.7918 921491.4634 -3089.8519 -2246.7918 TIMING: 480 CPU: 225.219, 0.457737/step Wall: 225.219, 0.457737/step, 0.00254299 hours remaining, 3221.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 21624.0330 19623.1962 5725.3111 190.1900 -337854.6794 23181.5121 0.0000 0.0000 45051.6822 -222458.7549 163.8856 -267510.4371 -222064.6208 163.8856 -4077.7328 -2291.4891 921491.4634 -4077.7328 -2291.4891 ENERGY: 481 22092.4857 19510.0430 5727.0952 190.6351 -338199.2488 23196.7961 0.0000 0.0000 45041.3375 -222440.8561 163.8480 -267482.1936 -222052.5264 163.8480 -4466.2395 -2305.6733 921491.4634 -4466.2395 -2305.6733 ENERGY: 482 22186.3470 19466.6791 5728.4963 190.3597 -338044.5424 23192.7476 0.0000 0.0000 44865.8528 -222414.0598 163.2096 -267279.9126 -222051.4111 163.2096 -4059.3098 -2278.0615 921491.4634 -4059.3098 -2278.0615 ENERGY: 483 21553.1413 19511.5742 5729.5660 189.3226 -337426.2189 23165.8741 0.0000 0.0000 44861.8979 -222414.8428 163.1953 -267276.7407 -222048.7670 163.1953 -2964.1721 -2216.4116 921491.4634 -2964.1721 -2216.4116 ENERGY: 484 20460.8925 19631.1936 5730.2465 187.5455 -336590.8894 23126.1352 0.0000 0.0000 45003.6041 -222451.2721 163.7107 -267454.8762 -222059.8746 163.7107 -1565.2425 -2143.1852 921491.4634 -1565.2425 -2143.1852 ENERGY: 485 19688.7721 19800.2988 5730.5256 185.2458 -335902.5876 23092.8471 0.0000 0.0000 44955.5733 -222449.3249 163.5360 -267404.8982 -222045.9609 163.5360 -422.1570 -2086.8738 921491.4634 -422.1570 -2086.8738 ENERGY: 486 19602.5429 19954.8173 5729.7197 182.4662 -335612.3578 23080.3808 0.0000 0.0000 44645.9124 -222416.5185 162.4096 -267062.4308 -222044.6764 162.4096 87.3179 -2070.0984 921491.4634 87.3179 -2070.0984 ENERGY: 487 19881.0928 20072.0211 5727.4347 179.4360 -335846.4494 23091.0544 0.0000 0.0000 44503.3500 -222392.0603 161.8910 -266895.4103 -222045.2410 161.8910 -192.2349 -2106.8843 921491.4634 -192.2349 -2106.8843 ENERGY: 488 20125.2099 20156.1362 5723.5441 176.4338 -336552.5462 23118.8617 0.0000 0.0000 44827.0564 -222425.3041 163.0685 -267252.3606 -222057.1939 163.0685 -1145.7536 -2194.6680 921491.4634 -1145.7536 -2194.6680 ENERGY: 489 20526.8872 20236.4611 5718.5748 173.8639 -337540.4665 23156.7310 0.0000 0.0000 45266.1011 -222461.8473 164.6656 -267727.9484 -222045.6086 164.6656 -2511.2407 -2316.7067 921491.4634 -2511.2407 -2316.7067 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 21410.7491 20292.9025 5712.8912 171.8438 -338458.1371 23196.4878 0.0000 0.0000 45213.5633 -222459.6994 164.4745 -267673.2627 -222048.2208 164.4745 -3823.4041 -2437.4156 921491.4634 -3823.4041 -2437.4156 ENERGY: 491 22430.4642 20312.1366 5707.3795 170.5404 -338984.5802 23226.0937 0.0000 0.0000 44733.0091 -222404.9569 162.7264 -267137.9659 -222049.4638 162.7264 -4629.6935 -2524.6215 921491.4634 -4629.6935 -2524.6215 ENERGY: 492 22612.9548 20289.6816 5702.9944 170.0208 -338937.5823 23232.7206 0.0000 0.0000 44542.1951 -222387.0150 162.0323 -266929.2101 -222060.3860 162.0323 -4606.8524 -2557.4730 921491.4634 -4606.8524 -2557.4730 ENERGY: 493 21558.2186 20260.7379 5700.7779 170.3200 -338358.0638 23214.0537 0.0000 0.0000 45033.8231 -222420.1325 163.8207 -267453.9556 -222046.5900 163.8207 -3796.3818 -2540.0996 921491.4634 -3796.3818 -2540.0996 ENERGY: 494 20068.3364 20225.0265 5700.9806 171.2193 -337454.3839 23183.0796 0.0000 0.0000 45622.2476 -222483.4939 165.9612 -268105.7415 -222044.0867 165.9612 -2500.8990 -2482.1068 921491.4634 -2500.8990 -2482.1068 ENERGY: 495 19383.2462 20186.8303 5703.5926 172.5416 -336566.9889 23159.4627 0.0000 0.0000 45484.1231 -222477.1925 165.4587 -267961.3155 -222041.5563 165.4587 -1249.6835 -2407.3056 921491.4634 -1249.6835 -2407.3056 ENERGY: 496 19722.4834 20130.6472 5708.0350 174.0933 -335998.7157 23154.2638 0.0000 0.0000 44699.5270 -222409.6659 162.6046 -267109.1928 -222049.0669 162.6046 -478.8996 -2343.4750 921491.4634 -478.8996 -2343.4750 ENERGY: 497 20212.6669 20059.9174 5713.4613 175.7242 -335952.5043 23166.3548 0.0000 0.0000 44261.0289 -222363.3509 161.0095 -266624.3798 -222042.7499 161.0095 -421.0232 -2316.7927 921491.4634 -421.0232 -2316.7927 ENERGY: 498 20182.0165 19957.1212 5718.5597 177.2604 -336366.4935 23189.3588 0.0000 0.0000 44728.2536 -222413.9232 162.7091 -267142.1768 -222044.5218 162.7091 -993.4680 -2331.6472 921491.4634 -993.4680 -2331.6472 ENERGY: 499 20158.0680 19847.7305 5722.4090 178.6361 -337058.4827 23219.2408 0.0000 0.0000 45439.2646 -222493.1338 165.2956 -267932.3984 -222047.2061 165.2956 -2020.8689 -2376.3389 921491.4634 -2020.8689 -2376.3389 Info: Benchmark time: 4 CPUs 0.457328 s/step 5.29315 days/ns 3221.73 MB memory TIMING: 500 CPU: 234.301, 0.454076/step Wall: 234.301, 0.454076/step, 0 hours remaining, 3221.726562 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 20974.8939 19756.6580 5724.4523 179.8271 -337741.4200 23251.1013 0.0000 0.0000 45359.0780 -222495.4093 165.0039 -267854.4873 -222061.0911 165.0039 -3197.5170 -2425.4142 921491.4634 -3197.5170 -2425.4142 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500 WRITING COORDINATES TO OUTPUT FILE AT STEP 500 The last position output (seq=-2) takes 0.002 seconds, 3226.664 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 The last velocity output (seq=-2) takes 0.002 seconds, 3226.664 MB of memory in use ==================================================== WallClock: 238.061401 CPUTime: 238.061401 Memory: 3226.664062 MB [Partition 0][Node 0] End of program Application 287095 resources: utime ~940s, stime ~13s, Rss ~126376, inblocks ~66494, outblocks ~71264 [SSH] exit-status: 0 [NAMD-Run] $ /bin/sh -xe /tmp/hudson2231246416969547303.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