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 158092.jyc ['/scratch/jenkins/applications/namd/2.10'] /scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/retest : batch submitted (2) Charm++> Running on Gemini (GNI) with 4 processes Charm++> static SMSG Charm++> SMSG memory: 19.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> Cray TLB page size: 2048K Charm++> Running in non-SMP mode: numPes 4 Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.6.1-rc1-1-gba7c3c3-namd-charm-6.6.1-build-2014-Dec-08-28969 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (32-way SMP). Info: NAMD 2.10 for CRAY-XT-ugni Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60601 for gni-crayxc Info: Built Sun Apr 3 18:39:39 CDT 2016 by inca on jyc1 Info: Running on 4 processors, 4 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0066321 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/2016-04-03T21:57:02.027340/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: 1.55153 Info: TIME FOR READING PDB FILE: 0.392533 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 3.08686 s, 3127.38 MB of memory in use Info: Startup phase 0 took 0.000210234 s, 3127.38 MB of memory in use Info: ADDED 218698 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.19756 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 0.000995521 s, 3149.39 MB of memory in use Info: Startup phase 3 took 0.000114095 s, 3149.39 MB of memory in use Info: Startup phase 4 took 0.00039322 s, 3149.39 MB of memory in use Info: Startup phase 5 took 0.000111067 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 0.0447727 s, 3168.22 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 0.423724 s, 3168.22 MB of memory in use Info: Startup phase 8 took 0.00753964 s, 3176.22 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.000474128 s, 3176.22 MB of memory in use Info: CREATING 2900 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: Startup phase 10 took 0.00561191 s, 3176.22 MB of memory in use Info: Startup phase 11 took 0.000210511 s, 3176.22 MB of memory in use Info: Startup phase 12 took 0.000198141 s, 3176.22 MB of memory in use Info: Finished startup at 3.76877 s, 3176.22 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 -223172.5614 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 -223110.9488 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511 ENERGY: 14 18229.5293 21618.1813 5255.0116 219.9345 -339811.4722 28840.3575 0.0000 0.0000 43120.5707 -222527.8873 156.8608 -265648.4580 -223112.7585 156.8608 -1024.8387 -790.0064 921491.4634 -1024.8387 -790.0064 ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9011 29330.1986 0.0000 0.0000 46274.3874 -222871.0550 168.3335 -269145.4425 -223114.1848 168.3335 -276.1130 -654.0185 921491.4634 -276.1130 -654.0185 ENERGY: 16 18533.5985 21379.4766 5286.3853 177.1317 -341073.7439 29909.1296 0.0000 0.0000 43310.7888 -222477.2334 157.5527 -265788.0222 -223107.6654 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016 ENERGY: 17 24285.5816 20685.3759 5300.2791 158.0483 -342718.3077 30497.9364 0.0000 0.0000 39857.6662 -221933.4201 144.9912 -261791.0863 -223067.7883 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 42309.0085 -222164.8432 153.9085 -264473.8517 -223068.8516 153.9085 -264.8020 -408.6302 921491.4634 -264.8020 -408.6302 ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5497 31434.4322 0.0000 0.0000 47714.3022 -222798.8272 173.5715 -270513.1293 -223071.3657 173.5715 41.9015 -392.2664 921491.4634 41.9015 -392.2664 LDB: ============= START OF LOAD BALANCING ============== 13.3142 LDB: ============== END OF LOAD BALANCING =============== 13.3143 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13.3147 TIMING: 20 CPU: 10.4708, 0.475368/step Wall: 10.4708, 0.475368/step, 0.0633824 hours remaining, 3217.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 17965.5059 22054.9968 5321.8173 125.9640 -348206.1515 31862.6111 0.0000 0.0000 47960.4282 -222914.8281 174.4669 -270875.2563 -223082.7606 174.4669 -133.8115 -346.5459 921491.4634 -133.8115 -346.5459 ENERGY: 21 24039.1423 23261.1505 5329.8150 124.9653 -349366.5696 32291.6370 0.0000 0.0000 42039.3837 -222280.4758 152.9277 -264319.8595 -223063.1336 152.9277 -740.3954 -247.6204 921491.4634 -740.3954 -247.6204 ENERGY: 22 27739.0450 24128.7772 5344.8281 128.0343 -349763.5535 32625.8383 0.0000 0.0000 37948.0934 -221848.9371 138.0447 -259797.0305 -223062.3007 138.0447 -901.2300 -130.9897 921491.4634 -901.2300 -130.9897 ENERGY: 23 23247.6166 24272.4991 5370.4269 134.1642 -349332.6445 32798.0362 0.0000 0.0000 41280.9382 -222228.9632 150.1687 -263509.9015 -223063.4052 150.1687 -121.6533 -27.8473 921491.4634 -121.6533 -27.8473 ENERGY: 24 16511.8017 23459.5972 5407.7262 142.1780 -348420.3086 32880.6042 0.0000 0.0000 47144.4570 -222873.9442 171.4986 -270018.4013 -223056.8661 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533 ENERGY: 25 16917.9802 21778.2434 5454.8988 151.0023 -347594.2601 32989.6205 0.0000 0.0000 47486.3028 -222816.2121 172.7421 -270302.5150 -223053.2178 172.7421 1272.0519 195.5279 921491.4634 1272.0519 195.5279 ENERGY: 26 23581.2555 19675.3687 5506.8492 159.5877 -347249.8435 33136.3761 0.0000 0.0000 43029.5317 -222160.8745 156.5296 -265190.4062 -223051.5347 156.5296 769.4263 319.1966 921491.4634 769.4263 319.1966 ENERGY: 27 26456.6584 17946.7066 5557.4986 167.2901 -347403.8183 33225.3823 0.0000 0.0000 42147.2259 -221903.0566 153.3200 -264050.2825 -223051.1654 153.3200 220.6605 393.1595 921491.4634 220.6605 393.1595 ENERGY: 28 21041.4522 17329.1339 5601.2360 173.7564 -347813.2808 33197.2135 0.0000 0.0000 47975.5933 -222494.8956 174.5220 -270470.4888 -223001.5675 174.5220 79.1065 399.7476 921491.4634 79.1065 399.7476 ENERGY: 29 15396.3271 18061.9472 5634.3634 178.8635 -348340.9355 33114.0513 0.0000 0.0000 52817.3032 -223138.0799 192.1348 -275955.3831 -223013.8480 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 -348790.2990 33060.9284 0.0000 0.0000 48617.0317 -222863.4085 176.8554 -271480.4403 -223014.4704 176.8554 -820.6934 415.3193 921491.4634 -820.6934 415.3193 ENERGY: 31 27694.5951 21259.1820 5664.2790 184.9293 -348929.5886 33008.3021 0.0000 0.0000 39136.7131 -221981.5880 142.3686 -261118.3011 -223012.7197 142.3686 -1451.9808 460.8912 921491.4634 -1451.9808 460.8912 ENERGY: 32 30068.2853 22087.7452 5665.1959 186.2529 -348469.1899 32843.5147 0.0000 0.0000 35956.7802 -221661.4157 130.8009 -257618.1959 -222879.6158 130.8009 -898.8256 477.0667 921491.4634 -898.8256 477.0667 ENERGY: 33 21814.4412 21866.1208 5662.7076 186.8472 -347503.8045 32533.7071 0.0000 0.0000 43073.5125 -222366.4681 156.6896 -265439.9806 -222875.1213 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050 ENERGY: 34 13147.3107 20822.2764 5661.3994 187.1344 -346393.9750 32190.4000 0.0000 0.0000 51261.5111 -223123.9430 186.4753 -274385.4541 -222873.5744 186.4753 2726.2719 368.4769 921491.4634 2726.2719 368.4769 ENERGY: 35 14939.6596 19533.2380 5664.6046 187.4826 -345707.8423 31926.7433 0.0000 0.0000 50536.7216 -222919.3927 183.8387 -273456.1143 -222870.5852 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950 ENERGY: 36 23992.4071 18619.4977 5673.2513 188.1412 -345737.5537 31727.7259 0.0000 0.0000 43465.0627 -222071.4679 158.1140 -265536.5305 -222792.6598 158.1140 1784.3268 140.1452 921491.4634 1784.3268 140.1452 ENERGY: 37 27662.2271 18555.9996 5686.0165 189.1736 -346400.2317 31489.4429 0.0000 0.0000 41035.8278 -221781.5442 149.2771 -262817.3720 -222776.0508 149.2771 189.9686 -80.8845 921491.4634 189.9686 -80.8845 ENERGY: 38 21417.9357 19485.8051 5699.4394 190.5896 -347297.8751 31169.4569 0.0000 0.0000 46867.8923 -222466.7560 170.4925 -269334.6484 -222782.6200 170.4925 -1003.8464 -364.7808 921491.4634 -1003.8464 -364.7808 ENERGY: 39 14905.2240 21194.3324 5709.6116 192.2159 -348062.9364 30838.9348 0.0000 0.0000 52072.4157 -223150.2021 189.4251 -275222.6178 -222787.6444 189.4251 -2066.3976 -633.0733 921491.4634 -2066.3976 -633.0733 TIMING: 40 CPU: 19.9737, 0.475145/step Wall: 19.9737, 0.475145/step, 0.0607129 hours remaining, 3218.511719 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 -348398.4382 30569.2891 0.0000 0.0000 47793.1195 -222862.0500 173.8582 -270655.1694 -222794.4436 173.8582 -3285.9429 -815.4643 921491.4634 -3285.9429 -815.4643 ENERGY: 41 27454.8769 24388.3754 5707.1933 194.7033 -347996.2240 30319.6952 0.0000 0.0000 37998.4751 -221932.9047 138.2280 -259931.3798 -222755.1647 138.2280 -3958.3724 -910.5637 921491.4634 -3958.3724 -910.5637 ENERGY: 42 30245.9365 24360.9625 5691.6440 194.6822 -346664.6372 29990.2515 0.0000 0.0000 34554.7185 -221626.4419 125.7006 -256181.1605 -222751.8055 125.7006 -2976.0493 -957.7116 921491.4634 -2976.0493 -957.7116 ENERGY: 43 22419.9625 22840.1581 5668.3987 193.3183 -344561.3426 29565.6875 0.0000 0.0000 41572.6525 -222301.1650 151.2299 -263873.8174 -222749.5268 151.2299 -409.4029 -982.8641 921491.4634 -409.4029 -982.8641 ENERGY: 44 13688.4095 20366.1989 5642.0670 190.5057 -342301.7068 29147.7409 0.0000 0.0000 50206.1687 -223060.6160 182.6362 -273266.7847 -222789.1129 182.6362 2147.6095 -988.8248 921491.4634 2147.6095 -988.8248 ENERGY: 45 14321.4099 17966.5587 5618.8540 186.4749 -340529.7788 28826.5124 0.0000 0.0000 50723.4105 -222886.5584 184.5178 -273609.9689 -222752.6210 184.5178 3021.8265 -984.7720 921491.4634 3021.8265 -984.7720 ENERGY: 46 21810.6588 16543.1497 5604.0209 181.6747 -339671.2260 28584.9900 0.0000 0.0000 44777.2512 -222169.4806 162.8873 -266946.7319 -222751.4825 162.8873 1989.9578 -1018.5225 921491.4634 1989.9578 -1018.5225 ENERGY: 47 25437.8369 16504.7274 5601.0153 176.7222 -339657.9452 28339.0468 0.0000 0.0000 41682.3532 -221916.2434 151.6289 -263598.5966 -222754.8498 151.6289 54.8289 -1124.4910 921491.4634 54.8289 -1124.4910 ENERGY: 48 21357.5060 17642.4096 5610.4033 172.2811 -340167.0771 28053.2905 0.0000 0.0000 44880.0446 -222451.1419 163.2613 -267331.1866 -222747.8062 163.2613 -1888.5357 -1283.7456 921491.4634 -1888.5357 -1283.7456 ENERGY: 49 16985.3516 19390.5976 5630.3277 169.0122 -340784.2165 27774.0614 0.0000 0.0000 47923.0135 -222911.8525 174.3308 -270834.8661 -222725.3128 174.3308 -3676.9794 -1433.1005 921491.4634 -3676.9794 -1433.1005 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 19512.3275 21075.3037 5656.6882 167.3307 -341202.9168 27544.8543 0.0000 0.0000 44585.1128 -222661.2996 162.1884 -267246.4123 -222726.3510 162.1884 -5131.5006 -1515.5730 921491.4634 -5131.5006 -1515.5730 ENERGY: 51 25615.9433 22157.8701 5684.9275 167.4747 -341126.1281 27328.9661 0.0000 0.0000 38129.3339 -222041.6124 138.7040 -260170.9464 -222724.6098 138.7040 -5492.8749 -1521.8809 921491.4634 -5492.8749 -1521.8809 ENERGY: 52 26599.5776 22300.8007 5710.5529 169.4115 -340421.7968 27055.6870 0.0000 0.0000 36644.3526 -221941.4145 133.3021 -258585.7671 -222664.4103 133.3021 -4033.2856 -1479.3806 921491.4634 -4033.2856 -1479.3806 ENERGY: 53 20876.6367 21508.4524 5730.1472 172.8903 -339217.4843 26725.0591 0.0000 0.0000 41780.5339 -222423.7647 151.9861 -264204.2985 -222626.8755 151.9861 -1166.2842 -1403.6007 921491.4634 -1166.2842 -1403.6007 ENERGY: 54 15863.6305 20168.3229 5741.5298 177.3856 -338073.5148 26417.7964 0.0000 0.0000 46874.2686 -222830.5810 170.5157 -269704.8496 -222622.2850 170.5157 1612.1875 -1309.5972 921491.4634 1612.1875 -1309.5972 ENERGY: 55 17325.1625 18996.7298 5745.1677 182.3524 -337579.2203 26194.8264 0.0000 0.0000 46522.3671 -222612.6144 169.2356 -269134.9816 -222618.0513 169.2356 2924.0341 -1225.8965 921491.4634 2924.0341 -1225.8965 ENERGY: 56 21834.7095 18663.5591 5743.6590 187.2691 -338017.4582 26036.1975 0.0000 0.0000 43350.8709 -222201.1932 157.6986 -265552.0641 -222594.3333 157.6986 2523.1283 -1193.8778 921491.4634 2523.1283 -1193.8778 ENERGY: 57 22701.7347 19414.2156 5740.7572 191.7056 -339107.6097 25882.7605 0.0000 0.0000 42990.4501 -222185.9861 156.3874 -265176.4362 -222571.6335 156.3874 977.8011 -1232.6113 921491.4634 977.8011 -1232.6113 ENERGY: 58 19883.4031 20861.6710 5739.1627 195.2453 -340404.3081 25718.1138 0.0000 0.0000 45412.5623 -222594.1499 165.1984 -268006.7122 -222577.8452 165.1984 -1125.6285 -1313.5157 921491.4634 -1125.6285 -1313.5157 ENERGY: 59 19374.3744 22284.0260 5740.2029 197.5683 -341451.8758 25574.1727 0.0000 0.0000 45544.2648 -222737.2667 165.6775 -268281.5315 -222582.7240 165.6775 -3411.1338 -1378.9660 921491.4634 -3411.1338 -1378.9660 TIMING: 60 CPU: 29.4631, 0.47447/step Wall: 29.4631, 0.47447/step, 0.0579908 hours remaining, 3218.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 23449.5632 23017.6821 5743.3644 198.4364 -341915.2509 25462.3565 0.0000 0.0000 41666.5931 -222377.2553 151.5716 -264043.8484 -222570.6178 151.5716 -5200.1105 -1391.6025 921491.4634 -5200.1105 -1391.6025 ENERGY: 61 26674.7928 22795.6787 5746.9986 197.7625 -341507.2980 25336.2700 0.0000 0.0000 38754.3265 -222001.4689 140.9776 -260755.7954 -222554.3353 140.9776 -5512.1721 -1343.6393 921491.4634 -5512.1721 -1343.6393 ENERGY: 62 23713.3996 21736.8997 5748.3994 195.5102 -340178.4241 25148.9603 0.0000 0.0000 41422.2907 -222212.9641 150.6829 -263635.2548 -222552.0909 150.6829 -3887.3628 -1256.6182 921491.4634 -3887.3628 -1256.6182 ENERGY: 63 17514.2895 20290.2285 5745.1998 191.8569 -338254.7870 24925.5375 0.0000 0.0000 46858.5846 -222729.0903 170.4587 -269587.6748 -222547.7677 170.4587 -1126.2162 -1146.3290 921491.4634 -1126.2162 -1146.3290 ENERGY: 64 15617.7658 18981.2685 5735.7991 187.1747 -336395.9950 24738.7760 0.0000 0.0000 48293.1729 -222842.0379 175.6773 -271135.2109 -222561.4985 175.6773 1265.5618 -1044.2088 921491.4634 1265.5618 -1044.2088 ENERGY: 65 19705.6387 18234.5067 5720.3377 182.0597 -335286.5202 24621.7011 0.0000 0.0000 44429.9444 -222392.3320 161.6239 -266822.2764 -222559.5545 161.6239 2327.6924 -981.2890 921491.4634 2327.6924 -981.2890 ENERGY: 66 23379.3198 18178.8888 5700.6416 177.0884 -335167.4130 24541.0361 0.0000 0.0000 41150.1724 -222040.2658 149.6930 -263190.4382 -222559.7127 149.6930 2143.8306 -1012.9653 921491.4634 2143.8306 -1012.9653 ENERGY: 67 21519.5824 18700.7266 5680.7505 172.8625 -335835.2247 24451.2304 0.0000 0.0000 43013.1052 -222296.9670 156.4699 -265310.0722 -222563.8336 156.4699 1146.4322 -1149.3075 921491.4634 1146.4322 -1149.3075 ENERGY: 68 17680.6162 19473.4215 5665.6119 169.8446 -336816.7451 24355.0772 0.0000 0.0000 46695.1031 -222777.0706 169.8640 -269472.1737 -222563.1959 169.8640 -533.1231 -1350.2483 921491.4634 -533.1231 -1350.2483 ENERGY: 69 18842.4751 20094.5656 5659.7335 168.3399 -337777.7072 24286.5633 0.0000 0.0000 45946.9669 -222779.0628 167.1424 -268726.0298 -222564.0334 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 20195.1315 5665.1982 168.3680 -338344.4668 24244.1912 0.0000 0.0000 40895.8147 -222251.1808 148.7677 -263146.9955 -222565.8442 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 -221929.9003 139.8644 -260378.2175 -222566.4520 139.8644 -5473.5667 -1853.2190 921491.4634 -5473.5667 -1853.2190 ENERGY: 72 23727.6572 18857.6814 5706.8665 172.6037 -337528.2067 24038.3799 0.0000 0.0000 42738.3503 -222286.6678 155.4704 -265025.0180 -222525.8450 155.4704 -4315.3029 -1947.4862 921491.4634 -4315.3029 -1947.4862 ENERGY: 73 16493.2848 18282.5327 5736.5768 176.3701 -336410.7714 23875.1232 0.0000 0.0000 48993.3020 -222853.5817 178.2242 -271846.8837 -222501.3403 178.2242 -2196.1795 -1993.4479 921491.4634 -2196.1795 -1993.4479 ENERGY: 74 14920.3256 18445.5881 5765.7962 180.7323 -335459.2340 23754.9617 0.0000 0.0000 49505.8492 -222885.9809 180.0887 -272391.8300 -222496.3764 180.0887 -495.0838 -2003.1168 921491.4634 -495.0838 -2003.1168 ENERGY: 75 19899.6434 19448.4298 5789.8058 185.2404 -335174.0289 23698.7353 0.0000 0.0000 43811.0536 -222341.1206 159.3726 -266152.1741 -222492.3613 159.3726 105.3885 -2013.1492 921491.4634 105.3885 -2013.1492 ENERGY: 76 24088.0853 20909.5964 5804.9697 189.4305 -335690.6754 23665.5789 0.0000 0.0000 39065.9954 -221967.0190 142.1114 -261033.0145 -222445.7222 142.1114 -89.2494 -2070.9252 921491.4634 -89.2494 -2070.9252 ENERGY: 77 22199.2675 22223.0497 5809.9321 192.8995 -336701.6737 23613.9740 0.0000 0.0000 40464.2915 -222198.2594 147.1980 -262662.5510 -222417.3392 147.1980 -599.8258 -2169.1062 921491.4634 -599.8258 -2169.1062 ENERGY: 78 17886.0019 22851.3491 5805.4285 195.2662 -337741.3158 23553.3821 0.0000 0.0000 44753.0528 -222696.8352 162.7993 -267449.8879 -222421.1606 162.7993 -1412.5336 -2278.9367 921491.4634 -1412.5336 -2278.9367 ENERGY: 79 18108.1444 22595.1005 5794.6681 196.2478 -338412.9960 23516.3124 0.0000 0.0000 45459.4053 -222743.1175 165.3688 -268202.5228 -222423.9075 165.3688 -2660.1326 -2353.4764 921491.4634 -2660.1326 -2353.4764 TIMING: 80 CPU: 38.9425, 0.47397/step Wall: 38.9425, 0.47397/step, 0.0552965 hours remaining, 3219.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 23193.1684 21560.0611 5781.8893 195.6591 -338486.0881 23496.1344 0.0000 0.0000 41930.4061 -222328.7697 152.5313 -264259.1758 -222421.6003 152.5313 -3928.2141 -2382.1056 921491.4634 -3928.2141 -2382.1056 ENERGY: 81 26423.0615 20084.9470 5771.1022 193.5009 -337763.9086 23440.7321 0.0000 0.0000 39839.6519 -222010.9130 144.9257 -261850.5649 -222384.6118 144.9257 -4377.6861 -2356.2322 921491.4634 -4377.6861 -2356.2322 ENERGY: 82 23281.9358 18596.7907 5764.2397 189.9463 -336325.0808 23318.6737 0.0000 0.0000 42895.4653 -222278.0293 156.0419 -265173.4946 -222383.3810 156.0419 -3616.8099 -2297.6228 921491.4634 -3616.8099 -2297.6228 ENERGY: 83 17463.4115 17611.3784 5761.4800 185.4557 -334548.5449 23165.5264 0.0000 0.0000 47631.4998 -222729.7931 173.2703 -270361.2929 -222380.7999 173.2703 -2245.6201 -2209.9239 921491.4634 -2245.6201 -2209.9239 ENERGY: 84 15692.0180 17521.7593 5761.2958 180.7102 -333070.6344 23043.3534 0.0000 0.0000 48072.9174 -222798.5802 174.8761 -270871.4976 -222420.9192 174.8761 -1264.6406 -2119.1645 921491.4634 -1264.6406 -2119.1645 ENERGY: 85 19034.4748 18377.7082 5761.3316 176.5397 -332350.3363 22972.2187 0.0000 0.0000 43641.9416 -222386.1217 158.7574 -266028.0633 -222396.4598 158.7574 -1101.4911 -2031.8233 921491.4634 -1101.4911 -2031.8233 ENERGY: 86 22361.2996 19720.3241 5758.5583 173.6091 -332514.8438 22921.5212 0.0000 0.0000 39480.2342 -222099.2973 143.6182 -261579.5316 -222396.4729 143.6182 -1408.4308 -1992.0456 921491.4634 -1408.4308 -1992.0456 ENERGY: 87 21898.5873 20858.8153 5750.7775 172.4431 -333299.4429 22859.7331 0.0000 0.0000 39513.3019 -222245.7847 143.7385 -261759.0866 -222398.3222 143.7385 -1739.2135 -2002.6067 921491.4634 -1739.2135 -2002.6067 ENERGY: 88 19807.2124 21236.1263 5737.2297 173.3188 -334313.4195 22793.0785 0.0000 0.0000 42007.3339 -222559.1199 152.8111 -264566.4538 -222408.9128 152.8111 -2036.3959 -2043.8955 921491.4634 -2036.3959 -2043.8955 ENERGY: 89 20138.2922 20745.5547 5719.3133 176.3160 -335202.8323 22743.6988 0.0000 0.0000 43113.7497 -222565.9075 156.8360 -265679.6572 -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 -335712.1132 22705.2745 0.0000 0.0000 42377.6758 -222345.4870 154.1583 -264723.1628 -222389.2092 154.1583 -2670.9833 -2080.5818 921491.4634 -2670.9833 -2080.5818 ENERGY: 91 23737.5988 18627.1146 5683.0577 187.2277 -335678.4158 22643.5818 0.0000 0.0000 42539.3830 -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 -335129.0785 22543.7115 0.0000 0.0000 44665.3079 -222469.0709 162.4801 -267134.3787 -222389.6058 162.4801 -1910.9683 -2078.9076 921491.4634 -1910.9683 -2078.9076 ENERGY: 93 18788.3598 18281.5996 5671.3717 200.9119 -334319.2924 22433.7892 0.0000 0.0000 46311.8833 -222631.3770 168.4699 -268943.2603 -222367.8861 168.4699 -1385.1718 -2068.2565 921491.4634 -1385.1718 -2068.2565 ENERGY: 94 18530.9328 19242.9915 5679.4418 207.1113 -333693.3061 22351.2077 0.0000 0.0000 45144.9170 -222536.7039 164.2248 -267681.6210 -222367.0864 164.2248 -1347.2600 -2063.4575 921491.4634 -1347.2600 -2063.4575 ENERGY: 95 20040.4585 20654.3437 5695.3527 212.0383 -333603.6976 22302.2586 0.0000 0.0000 42387.6997 -222311.5462 154.1948 -264699.2459 -222367.4633 154.1948 -1793.7081 -2083.6407 921491.4634 -1793.7081 -2083.6407 ENERGY: 96 20584.1063 22050.3788 5716.0483 215.1945 -334091.8990 22265.7316 0.0000 0.0000 40970.7076 -222289.7317 149.0402 -263260.4393 -222356.3661 149.0402 -2389.6989 -2142.8256 921491.4634 -2389.6989 -2142.8256 ENERGY: 97 19809.1309 22949.2011 5737.7476 216.2279 -334886.9639 22225.8322 0.0000 0.0000 41505.2398 -222443.5845 150.9847 -263948.8243 -222346.5816 150.9847 -2891.9374 -2214.1665 921491.4634 -2891.9374 -2214.1665 ENERGY: 98 19979.7557 22958.8352 5756.3117 214.8681 -335616.8431 22188.2114 0.0000 0.0000 41993.4226 -222525.4382 152.7605 -264518.8609 -222347.6398 152.7605 -3206.5490 -2272.3421 921491.4634 -3206.5490 -2272.3421 ENERGY: 99 22029.8952 22024.0794 5768.5777 211.0972 -336009.8229 22159.4701 0.0000 0.0000 41425.1769 -222391.5264 150.6934 -263816.7032 -222348.0705 150.6934 -3235.8098 -2296.7688 921491.4634 -3235.8098 -2296.7688 LDB: ============= START OF LOAD BALANCING ============== 51.2602 LDB: Largest compute 200 load 0.429626 is 1.2% of average load 36.746155 LDB: Average compute 0.051491 is 0.1% of average load 36.746155 LDB: Partitioning computes with target load 3.674616 LDB: Increased migratable compute count from 2736 to 2736 LDB: Largest unpartitionable compute is 0.055602 LDB: ============== END OF LOAD BALANCING =============== 51.2624 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51.2633 Info: Initial time: 4 CPUs 0.474427 s/step 5.49105 days/ns 3219.33 MB memory TIMING: 100 CPU: 48.41, 0.473373/step Wall: 48.41, 0.473373/step, 0.052597 hours remaining, 3219.328125 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 23587.3021 20475.3728 5773.0376 205.1509 -335896.4622 22125.7987 0.0000 0.0000 41455.8051 -222273.9951 150.8048 -263729.8001 -222326.1726 150.8048 -2788.3920 -2294.3880 921491.4634 -2788.3920 -2294.3880 ENERGY: 101 22287.3000 18933.8500 5770.3900 197.5201 -335238.2411 22065.3980 0.0000 0.0000 43590.2956 -222393.4874 158.5695 -265983.7831 -222319.4707 158.5695 -1880.2674 -2262.6846 921491.4634 -1880.2674 -2262.6846 ENERGY: 102 19420.3335 17951.6560 5762.8059 188.8891 -334088.2232 21980.7895 0.0000 0.0000 46153.7218 -222630.0274 167.8946 -268783.7492 -222317.3982 167.8946 -924.5795 -2215.2271 921491.4634 -924.5795 -2215.2271 ENERGY: 103 18429.6588 17794.2509 5753.5002 180.0834 -332765.4443 21898.9792 0.0000 0.0000 46061.5884 -222647.3834 167.5594 -268708.9718 -222315.0115 167.5594 -521.9323 -2162.1475 921491.4634 -521.9323 -2162.1475 ENERGY: 104 20135.5161 18313.1191 5745.4365 171.9705 -331716.6191 21838.6802 0.0000 0.0000 43114.8219 -222397.0748 156.8399 -265511.8967 -222300.0343 156.8399 -904.7451 -2132.5694 921491.4634 -904.7451 -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 -222297.2862 147.9220 -1781.0302 -2140.0925 921491.4634 -1781.0302 -2140.0925 ENERGY: 106 20688.3525 19760.1603 5739.0355 160.9482 -331684.6912 21743.4748 0.0000 0.0000 41270.8908 -222321.8290 150.1322 -263592.7198 -222299.8103 150.1322 -2687.8654 -2192.8737 921491.4634 -2687.8654 -2192.8737 ENERGY: 107 18828.1851 20041.3660 5739.7936 159.1631 -332486.5661 21693.8616 0.0000 0.0000 43452.4231 -222571.7736 158.0680 -266024.1967 -222302.3924 158.0680 -3435.4056 -2264.9714 921491.4634 -3435.4056 -2264.9714 ENERGY: 108 19374.7527 19955.6335 5740.9974 160.1493 -333435.9265 21654.4582 0.0000 0.0000 43952.1728 -222597.7625 159.8859 -266549.9353 -222305.0564 159.8859 -3989.5484 -2325.7046 921491.4634 -3989.5484 -2325.7046 ENERGY: 109 22394.0522 19651.8556 5740.7059 163.7566 -334323.6679 21623.9120 0.0000 0.0000 42380.9038 -222368.4820 154.1701 -264749.3857 -222289.2483 154.1701 -4162.2878 -2354.5142 921491.4634 -4162.2878 -2354.5142 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 24310.7313 19315.3192 5736.8740 169.5643 -334907.1602 21583.6716 0.0000 0.0000 41568.0398 -222222.9599 151.2131 -263790.9997 -222288.3778 151.2131 -3608.1963 -2356.1915 921491.4634 -3608.1963 -2356.1915 ENERGY: 111 22660.5937 19186.3868 5728.6091 176.9885 -335028.8261 21518.8536 0.0000 0.0000 43385.4035 -222371.9910 157.8242 -265757.3945 -222286.8996 157.8242 -2331.3778 -2338.2312 921491.4634 -2331.3778 -2338.2312 ENERGY: 112 19381.8200 19463.5170 5716.4074 185.3624 -334677.6375 21440.9489 0.0000 0.0000 45860.8185 -222628.7634 166.8291 -268489.5819 -222302.4569 166.8291 -894.2293 -2309.1964 921491.4634 -894.2293 -2309.1964 ENERGY: 113 18216.1581 20180.8084 5702.4491 194.0323 -334046.4825 21376.2231 0.0000 0.0000 45761.5815 -222615.2300 166.4681 -268376.8115 -222273.7401 166.4681 -55.6424 -2273.8625 921491.4634 -55.6424 -2273.8625 ENERGY: 114 19843.9972 21062.4095 5689.3793 202.2945 -333472.4289 21337.7637 0.0000 0.0000 42964.6870 -222371.8977 156.2937 -265336.5848 -222272.2453 156.2937 -128.5963 -2261.6571 921491.4634 -128.5963 -2261.6571 ENERGY: 115 21448.4485 21679.6562 5680.2429 209.5308 -333239.9680 21316.4507 0.0000 0.0000 40710.1056 -222195.5332 148.0922 -262905.6389 -222272.7007 148.0922 -905.3247 -2296.5621 921491.4634 -905.3247 -2296.5621 ENERGY: 116 20838.2582 21694.4196 5677.2615 215.2237 -333429.0366 21301.4964 0.0000 0.0000 41385.0931 -222317.2841 150.5476 -263702.3772 -222276.5256 150.5476 -2000.5239 -2380.1423 921491.4634 -2000.5239 -2380.1423 ENERGY: 117 19309.7303 21105.1712 5681.4214 219.0426 -333858.2252 21295.0741 0.0000 0.0000 43733.0003 -222514.7853 159.0886 -266247.7856 -222254.7024 159.0886 -3196.9893 -2479.5443 921491.4634 -3196.9893 -2479.5443 ENERGY: 118 19488.7486 20180.1711 5691.5867 220.7069 -334305.8416 21303.6951 0.0000 0.0000 44852.5144 -222568.4189 163.1611 -267420.9333 -222257.5956 163.1611 -4287.8518 -2560.8626 921491.4634 -4287.8518 -2560.8626 ENERGY: 119 21608.8170 19327.4368 5705.7183 220.1523 -334582.5765 21318.6507 0.0000 0.0000 43971.5398 -222430.2616 159.9564 -266401.8013 -222258.7218 159.9564 -4948.0952 -2603.4635 921491.4634 -4948.0952 -2603.4635 LDB: ============= START OF LOAD BALANCING ============== 60.7136 LDB: ============== END OF LOAD BALANCING =============== 60.7137 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60.7142 TIMING: 120 CPU: 57.8588, 0.472441/step Wall: 57.8588, 0.472441/step, 0.0498687 hours remaining, 3219.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 23278.7483 18843.5008 5721.1111 217.5091 -334559.3218 21317.8986 0.0000 0.0000 42838.0030 -222342.5509 155.8329 -265180.5539 -222260.9692 155.8329 -4802.3839 -2609.8232 921491.4634 -4802.3839 -2609.8232 ENERGY: 121 22753.8286 18833.9839 5735.1155 213.1885 -334109.3885 21287.1663 0.0000 0.0000 42902.9082 -222383.1975 156.0690 -265286.1057 -222238.8454 156.0690 -3789.7329 -2573.0323 921491.4634 -3789.7329 -2573.0323 ENERGY: 122 20911.3204 19183.7910 5744.9150 207.6395 -333246.0908 21235.0875 0.0000 0.0000 43471.2678 -222492.0697 158.1365 -265963.3375 -222236.2047 158.1365 -2259.2350 -2503.9465 921491.4634 -2259.2350 -2503.9465 ENERGY: 123 19716.6566 19702.2260 5748.9495 201.5075 -332195.6662 21181.3172 0.0000 0.0000 43159.1486 -222485.8608 157.0011 -265645.0094 -222233.3015 157.0011 -827.7757 -2423.1751 921491.4634 -827.7757 -2423.1751 ENERGY: 124 19701.7330 20151.8502 5747.1965 195.4812 -331340.9823 21138.0467 0.0000 0.0000 42008.6529 -222398.0218 152.8159 -264406.6747 -222234.8509 152.8159 8.3516 -2371.2952 921491.4634 8.3516 -2371.2952 ENERGY: 125 19961.8490 20319.7042 5741.5018 190.2907 -331002.3874 21106.9631 0.0000 0.0000 41347.6159 -222334.4629 150.4113 -263682.0788 -222218.5352 150.4113 16.1240 -2370.5229 921491.4634 16.1240 -2370.5229 ENERGY: 126 19913.8781 20060.3740 5734.4100 186.3237 -331257.3387 21089.4917 0.0000 0.0000 41888.6055 -222384.2557 152.3792 -264272.8612 -222220.0405 152.3792 -757.3346 -2430.8872 921491.4634 -757.3346 -2430.8872 ENERGY: 127 20034.1248 19457.5519 5728.8730 183.8513 -331985.2681 21088.4979 0.0000 0.0000 43047.2720 -222445.0973 156.5941 -265492.3693 -222223.2518 156.5941 -2122.5054 -2533.3235 921491.4634 -2122.5054 -2533.3235 ENERGY: 128 20681.9269 18818.3079 5727.0308 182.9174 -332977.2828 21101.0436 0.0000 0.0000 44006.3124 -222459.7437 160.0829 -266466.0562 -222232.5707 160.0829 -3698.9566 -2655.1908 921491.4634 -3698.9566 -2655.1908 ENERGY: 129 21368.2886 18554.7977 5729.8505 183.4688 -333997.8250 21115.0501 0.0000 0.0000 44607.0893 -222439.2801 162.2683 -267046.3694 -222215.2565 162.2683 -4993.9821 -2763.9222 921491.4634 -4993.9821 -2763.9222 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 21553.6088 18898.7762 5736.4508 185.0194 -334776.0137 21118.0422 0.0000 0.0000 44811.1497 -222472.9667 163.0106 -267284.1163 -222216.5364 163.0106 -5536.0555 -2842.3154 921491.4634 -5536.0555 -2842.3154 ENERGY: 131 21530.9956 19804.6628 5745.0872 187.0957 -335083.2644 21105.7069 0.0000 0.0000 44221.5102 -222488.2059 160.8657 -266709.7161 -222215.1804 160.8657 -5164.7863 -2872.9597 921491.4634 -5164.7863 -2872.9597 ENERGY: 132 21696.5184 20951.9797 5753.4447 189.2233 -334841.7367 21081.3851 0.0000 0.0000 42732.1266 -222437.0590 155.4477 -265169.1856 -222222.8146 155.4477 -4015.6410 -2856.5553 921491.4634 -4015.6410 -2856.5553 ENERGY: 133 21569.7010 21939.4305 5759.4053 191.1377 -334187.7137 21049.8506 0.0000 0.0000 41346.5715 -222331.6171 150.4075 -263678.1886 -222209.0242 150.4075 -2436.6193 -2806.2333 921491.4634 -2436.6193 -2806.2333 ENERGY: 134 20380.1719 22407.7421 5761.0449 192.4922 -333420.8523 21018.0949 0.0000 0.0000 41320.1609 -222341.1455 150.3114 -263661.3063 -222206.0447 150.3114 -846.9780 -2759.4267 921491.4634 -846.9780 -2759.4267 ENERGY: 135 18735.1492 22221.9400 5757.7067 193.2251 -332860.3439 20999.0422 0.0000 0.0000 42497.1277 -222456.1530 154.5929 -264953.2806 -222204.4870 154.5929 191.9084 -2745.1432 921491.4634 191.9084 -2745.1432 ENERGY: 136 18381.4539 21453.0791 5750.0867 193.4037 -332655.7484 21006.3295 0.0000 0.0000 43348.3540 -222523.0416 157.6894 -265871.3956 -222211.0691 157.6894 198.1852 -2776.3542 921491.4634 198.1852 -2776.3542 ENERGY: 137 19975.5716 20347.8312 5740.3098 193.2572 -332832.5915 21040.1067 0.0000 0.0000 43092.4469 -222443.0681 156.7585 -265535.5150 -222209.8935 156.7585 -927.2502 -2841.0684 921491.4634 -927.2502 -2841.0684 ENERGY: 138 21874.8525 19195.4801 5730.8549 192.8766 -333203.4340 21083.5324 0.0000 0.0000 42784.9639 -222340.8737 155.6399 -265125.8376 -222213.1813 155.6399 -2704.7054 -2927.3524 921491.4634 -2704.7054 -2927.3524 ENERGY: 139 22116.0296 18330.1124 5724.2506 192.4679 -333575.3360 21115.6333 0.0000 0.0000 43705.6789 -222391.1633 158.9892 -266096.8422 -222217.3486 158.9892 -4443.4107 -3015.1527 921491.4634 -4443.4107 -3015.1527 TIMING: 140 CPU: 67.2994, 0.472031/step Wall: 67.2994, 0.472031/step, 0.0472031 hours remaining, 3219.640625 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 -333726.9442 21127.4061 0.0000 0.0000 45144.2513 -222551.1434 164.2224 -267695.3947 -222224.0362 164.2224 -5617.7627 -3080.3638 921491.4634 -5617.7627 -3080.3638 ENERGY: 141 20605.2148 18251.9195 5725.3083 192.2642 -333525.1325 21120.3061 0.0000 0.0000 45039.8864 -222590.2332 163.8427 -267630.1196 -222215.3921 163.8427 -6017.5038 -3087.0005 921491.4634 -6017.5038 -3087.0005 ENERGY: 142 21702.7400 18860.4298 5732.9228 192.6003 -332879.0281 21093.2714 0.0000 0.0000 42868.0674 -222428.9963 155.9422 -265297.0638 -222213.3921 155.9422 -5532.0376 -3029.5546 921491.4634 -5532.0376 -3029.5546 ENERGY: 143 22457.6180 19468.7636 5743.5741 193.1827 -331957.5933 21040.0378 0.0000 0.0000 40797.9948 -222256.4224 148.4119 -263054.4172 -222209.6224 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 41087.3103 -222301.8363 149.4643 -263389.1466 -222194.0939 149.4643 -2265.2407 -2825.3503 921491.4634 -2265.2407 -2825.3503 ENERGY: 145 18390.7600 19760.7603 5765.7577 194.6436 -330692.1921 20892.9233 0.0000 0.0000 43191.0818 -222496.2654 157.1173 -265687.3472 -222180.9591 157.1173 -495.5029 -2742.5238 921491.4634 -495.5029 -2742.5238 ENERGY: 146 17494.3905 19517.0965 5773.0763 195.1974 -330883.4474 20850.7305 0.0000 0.0000 44468.0627 -222584.8935 161.7626 -267052.9562 -222180.0851 161.7626 380.5832 -2698.3695 921491.4634 380.5832 -2698.3695 ENERGY: 147 19349.0815 19284.4053 5776.1299 195.3841 -331633.2790 20843.7953 0.0000 0.0000 43729.9297 -222454.5532 159.0775 -266184.4830 -222180.7854 159.0775 12.4495 -2697.6200 921491.4634 12.4495 -2697.6200 ENERGY: 148 21731.1609 19240.1453 5775.1361 195.0156 -332748.3461 20852.0477 0.0000 0.0000 42647.1433 -222307.6972 155.1386 -264954.8405 -222173.9042 155.1386 -1313.5162 -2742.2255 921491.4634 -1313.5162 -2742.2255 ENERGY: 149 22154.0982 19476.6234 5771.6403 193.9272 -333952.9657 20853.5364 0.0000 0.0000 43165.2619 -222337.8785 157.0234 -265503.1404 -222149.8012 157.0234 -2998.4812 -2814.2281 921491.4634 -2998.4812 -2814.2281 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 21015.8993 19956.3836 5767.3089 192.0924 -334899.3755 20845.5771 0.0000 0.0000 44606.5896 -222515.5246 162.2665 -267122.1142 -222153.2667 162.2665 -4472.9374 -2881.9211 921491.4634 -4472.9374 -2881.9211 ENERGY: 151 20656.1100 20586.9277 5763.7530 189.5631 -335303.4338 20835.7247 0.0000 0.0000 44710.6378 -222560.7177 162.6450 -267271.3554 -222155.1380 162.6450 -5407.8406 -2907.6330 921491.4634 -5407.8406 -2907.6330 ENERGY: 152 21757.0223 21203.4203 5761.8055 186.4838 -335072.1086 20820.7501 0.0000 0.0000 42914.6704 -222427.9563 156.1118 -265342.6266 -222175.0514 156.1118 -5552.0271 -2878.0875 921491.4634 -5552.0271 -2878.0875 ENERGY: 153 22396.4537 21618.6022 5761.5688 183.0547 -334307.6858 20787.1624 0.0000 0.0000 41296.2809 -222264.5631 150.2245 -263560.8440 -222152.0203 150.2245 -4765.4776 -2800.4121 921491.4634 -4765.4776 -2800.4121 ENERGY: 154 20952.1344 21640.3345 5761.9239 179.5647 -333344.9133 20735.3659 0.0000 0.0000 41746.1291 -222329.4608 151.8609 -264075.5899 -222148.7914 151.8609 -3178.1874 -2707.3605 921491.4634 -3178.1874 -2707.3605 ENERGY: 155 18734.5491 21249.5938 5761.4992 176.3183 -332564.0953 20691.4723 0.0000 0.0000 43448.4574 -222502.2050 158.0535 -265950.6624 -222145.9853 158.0535 -1408.3064 -2623.9032 921491.4634 -1408.3064 -2623.9032 ENERGY: 156 18312.4484 20599.9071 5758.8570 173.6449 -332218.9144 20684.3829 0.0000 0.0000 44137.5522 -222552.1218 160.5603 -266689.6740 -222166.8047 160.5603 -219.5096 -2571.5313 921491.4634 -219.5096 -2571.5313 ENERGY: 157 20043.0837 19943.2664 5753.0946 171.8900 -332363.0656 20715.7864 0.0000 0.0000 43325.6933 -222410.2510 157.6070 -265735.9444 -222155.5009 157.6070 -38.8543 -2554.7665 921491.4634 -38.8543 -2554.7665 ENERGY: 158 21695.0846 19425.3237 5743.5666 171.3409 -332829.8099 20761.5805 0.0000 0.0000 42713.6820 -222319.2315 155.3806 -265032.9135 -222157.3220 155.3806 -715.5936 -2586.7969 921491.4634 -715.5936 -2586.7969 ENERGY: 159 21695.6536 19084.6408 5730.9315 172.1899 -333376.4004 20800.7929 0.0000 0.0000 43483.6004 -222408.5913 158.1814 -265892.1917 -222160.0969 158.1814 -1882.1013 -2660.7875 921491.4634 -1882.1013 -2660.7875 TIMING: 160 CPU: 76.7288, 0.471467/step Wall: 76.7288, 0.471467/step, 0.0445274 hours remaining, 3219.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 21093.2843 18859.3045 5717.0749 174.4915 -333735.9153 20833.5471 0.0000 0.0000 44515.8596 -222542.3533 161.9365 -267058.2129 -222175.6786 161.9365 -3202.8705 -2752.7604 921491.4634 -3202.8705 -2752.7604 ENERGY: 161 21561.6002 18685.5959 5704.9781 178.2042 -333710.7596 20865.7132 0.0000 0.0000 44220.7114 -222493.9566 160.8628 -266714.6680 -222160.9738 160.8628 -4385.1102 -2823.4851 921491.4634 -4385.1102 -2823.4851 ENERGY: 162 22512.8125 18508.1493 5697.2826 183.0024 -333202.6496 20887.8856 0.0000 0.0000 43070.6067 -222342.9104 156.6790 -265413.5171 -222161.4906 156.6790 -5004.1554 -2859.8871 921491.4634 -5004.1554 -2859.8871 ENERGY: 163 21937.9852 18346.8657 5696.1509 188.4544 -332368.8225 20884.6195 0.0000 0.0000 43005.6962 -222309.0504 156.4429 -265314.7467 -222160.7801 156.4429 -4776.8220 -2868.7270 921491.4634 -4776.8220 -2868.7270 ENERGY: 164 19652.8066 18261.0401 5702.5306 194.0206 -331567.4470 20861.9109 0.0000 0.0000 44426.5345 -222468.6037 161.6115 -266895.1382 -222170.9033 161.6115 -3836.1733 -2870.4449 921491.4634 -3836.1733 -2870.4449 ENERGY: 165 18074.0951 18343.8151 5716.1638 199.2019 -331183.0467 20849.6742 0.0000 0.0000 45425.8565 -222574.2400 165.2468 -268000.0964 -222153.1697 165.2468 -2737.5186 -2867.1447 921491.4634 -2737.5186 -2867.1447 ENERGY: 166 18979.7069 18650.1655 5734.9735 203.3281 -331407.1003 20870.8939 0.0000 0.0000 44483.6889 -222484.3434 161.8194 -266968.0324 -222151.2326 161.8194 -1964.3636 -2870.3840 921491.4634 -1964.3636 -2870.3840 ENERGY: 167 21026.8306 19216.2869 5755.9248 205.8794 -332212.1861 20917.6388 0.0000 0.0000 42775.8062 -222313.8194 155.6066 -265089.6256 -222150.5297 155.6066 -1671.2499 -2889.5868 921491.4634 -1671.2499 -2889.5868 ENERGY: 168 21619.4181 19999.6891 5775.3367 206.4584 -333382.4927 20963.4338 0.0000 0.0000 42492.3350 -222325.8217 154.5754 -264818.1567 -222149.7708 154.5754 -1735.9905 -2933.5976 921491.4634 -1735.9905 -2933.5976 ENERGY: 169 20648.4665 20870.4070 5789.9166 204.9287 -334596.5071 20994.5723 0.0000 0.0000 43600.1909 -222488.0252 158.6055 -266088.2161 -222133.5316 158.6055 -2095.8776 -2988.7947 921491.4634 -2095.8776 -2988.7947 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 20485.0013 21574.3801 5797.0542 201.1981 -335480.2502 21017.8094 0.0000 0.0000 43834.2688 -222570.5383 159.4570 -266404.8071 -222135.2421 159.4570 -2696.1967 -3030.4960 921491.4634 -2696.1967 -3030.4960 ENERGY: 171 22225.3641 21884.1726 5796.1347 195.5169 -335757.0015 21036.7488 0.0000 0.0000 42205.8539 -222413.2105 153.5333 -264619.0644 -222135.5893 153.5333 -3373.1625 -3035.3578 921491.4634 -3373.1625 -3035.3578 ENERGY: 172 23612.5241 21689.2904 5788.4217 188.3823 -335345.7506 21036.2039 0.0000 0.0000 40787.7256 -222243.2026 148.3745 -263030.9282 -222132.3042 148.3745 -3754.4379 -3004.4812 921491.4634 -3754.4379 -3004.4812 ENERGY: 173 22089.5491 21081.4670 5776.7002 180.5475 -334414.6775 21003.0505 0.0000 0.0000 41986.3986 -222296.9646 152.7350 -264283.3632 -222121.1461 152.7350 -3608.5985 -2944.3813 921491.4634 -3608.5985 -2944.3813 ENERGY: 174 18699.8472 20250.6915 5763.7521 172.7179 -333314.9339 20954.5022 0.0000 0.0000 44924.4953 -222548.9278 163.4230 -267473.4231 -222120.6679 163.4230 -3086.0087 -2871.4630 921491.4634 -3086.0087 -2871.4630 ENERGY: 175 17219.9375 19455.5734 5752.1494 165.6559 -332464.6994 20928.3118 0.0000 0.0000 46291.0145 -222652.0570 168.3940 -268943.0714 -222120.1886 168.3940 -2676.4054 -2794.4451 921491.4634 -2676.4054 -2794.4451 ENERGY: 176 19195.1038 18891.7628 5743.5896 160.0071 -332124.2127 20943.2095 0.0000 0.0000 44722.5120 -222468.0278 162.6882 -267190.5398 -222127.3370 162.6882 -2658.3220 -2727.5043 921491.4634 -2658.3220 -2727.5043 ENERGY: 177 21863.3195 18664.1734 5738.9484 156.2659 -332371.2411 20981.6518 0.0000 0.0000 42714.2624 -222252.6196 155.3827 -264966.8820 -222125.5137 155.3827 -2870.6845 -2681.8089 921491.4634 -2870.6845 -2681.8089 ENERGY: 178 21917.7899 18733.9558 5737.6245 154.5770 -332975.2974 21015.2133 0.0000 0.0000 43101.1545 -222314.9825 156.7902 -265416.1369 -222126.1322 156.7902 -2936.2255 -2665.7682 921491.4634 -2936.2255 -2665.7682 ENERGY: 179 20058.5719 19018.0838 5738.2698 154.9022 -333648.1817 21038.3004 0.0000 0.0000 45070.9165 -222569.1372 163.9556 -267640.0537 -222127.1794 163.9556 -2805.2707 -2668.3444 921491.4634 -2805.2707 -2668.3444 TIMING: 180 CPU: 86.1468, 0.4709/step Wall: 86.1468, 0.4709/step, 0.0418578 hours remaining, 3219.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 19770.2942 19384.7963 5738.8341 156.9935 -334084.3525 21065.2916 0.0000 0.0000 45324.2215 -222643.9213 164.8771 -267968.1427 -222142.6345 164.8771 -2684.8629 -2671.3561 921491.4634 -2684.8629 -2671.3561 ENERGY: 181 22122.8095 19693.8082 5737.3498 160.4696 -334134.1969 21097.1423 0.0000 0.0000 42906.0430 -222416.5746 156.0804 -265322.6176 -222134.4683 156.0804 -2655.0378 -2656.7563 921491.4634 -2655.0378 -2656.7563 ENERGY: 182 23922.3457 19800.0772 5732.0748 164.8150 -333691.2985 21109.5294 0.0000 0.0000 40770.0180 -222192.4385 148.3101 -262962.4564 -222132.7635 148.3101 -2461.5987 -2635.7203 921491.4634 -2461.5987 -2635.7203 ENERGY: 183 22149.3487 19677.1534 5722.7616 169.5349 -332921.8740 21084.4911 0.0000 0.0000 41834.8235 -222283.7608 152.1836 -264118.5842 -222131.2591 152.1836 -1990.8047 -2626.5158 921491.4634 -1990.8047 -2626.5158 ENERGY: 184 18376.8756 19424.9916 5710.5468 174.1844 -332181.9083 21042.4479 0.0000 0.0000 44880.5528 -222572.3091 163.2631 -267452.8619 -222144.6142 163.2631 -1576.6177 -2645.2274 921491.4634 -1576.6177 -2645.2274 ENERGY: 185 16957.7744 19234.6874 5697.7241 178.4155 -331895.6964 21023.9443 0.0000 0.0000 46149.4988 -222653.6518 167.8792 -268803.1507 -222128.1656 167.8792 -1752.9884 -2679.2077 921491.4634 -1752.9884 -2679.2077 ENERGY: 186 19266.0406 19234.9572 5686.4352 181.9571 -332240.0939 21043.7459 0.0000 0.0000 44391.5887 -222435.3692 161.4844 -266826.9578 -222129.2888 161.4844 -2596.4733 -2731.4264 921491.4634 -2596.4733 -2731.4264 ENERGY: 187 22073.2968 19471.4305 5678.7398 184.6336 -333156.1128 21076.9265 0.0000 0.0000 42449.0055 -222222.0801 154.4178 -264671.0857 -222130.9080 154.4178 -3641.8536 -2802.0867 921491.4634 -3641.8536 -2802.0867 ENERGY: 188 22101.1830 19886.6774 5676.0120 186.3502 -334382.7610 21093.9044 0.0000 0.0000 43113.1615 -222325.4726 156.8338 -265438.6340 -222135.3907 156.8338 -4316.2655 -2887.0591 921491.4634 -4316.2655 -2887.0591 ENERGY: 189 20394.2461 20391.8602 5678.8863 187.1154 -335558.5039 21096.5840 0.0000 0.0000 45245.6387 -222564.1731 164.5912 -267809.8118 -222116.4323 164.5912 -4451.6369 -2950.0786 921491.4634 -4451.6369 -2950.0786 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 20342.0725 20848.4448 5686.3597 187.0164 -336318.7430 21106.5487 0.0000 0.0000 45533.2634 -222615.0374 165.6375 -268148.3008 -222116.1590 165.6375 -4141.9210 -2962.8209 921491.4634 -4141.9210 -2962.8209 ENERGY: 191 22534.8505 21157.2825 5696.5257 186.2614 -336419.5248 21124.8644 0.0000 0.0000 43330.7336 -222389.0066 157.6253 -265719.7402 -222114.1140 157.6253 -3471.5976 -2915.5481 921491.4634 -3471.5976 -2915.5481 ENERGY: 192 23768.4831 21244.3746 5706.8010 185.1520 -335814.4788 21125.1404 0.0000 0.0000 41560.2536 -222224.2740 151.1848 -263784.5277 -222108.6417 151.1848 -2412.4655 -2830.7902 921491.4634 -2412.4655 -2830.7902 ENERGY: 193 21710.8595 21097.1071 5714.9848 184.0569 -334711.3255 21092.9042 0.0000 0.0000 42578.8347 -222332.5782 154.8901 -264911.4129 -222093.8902 154.8901 -1181.4695 -2735.1546 921491.4634 -1181.4695 -2735.1546 ENERGY: 194 18383.3649 20711.5281 5719.3482 183.2863 -333492.4628 21054.1040 0.0000 0.0000 44867.8135 -222573.0179 163.2168 -267440.8314 -222092.1688 163.2168 -314.8316 -2651.4482 921491.4634 -314.8316 -2651.4482 ENERGY: 195 17581.7011 20169.9815 5719.7968 183.0839 -332603.8306 21048.2209 0.0000 0.0000 45307.7484 -222593.2979 164.8171 -267901.0464 -222091.6060 164.8171 -398.0878 -2592.7756 921491.4634 -398.0878 -2592.7756 ENERGY: 196 19755.8662 19594.9319 5717.4229 183.5644 -332319.6950 21082.8579 0.0000 0.0000 43603.6154 -222381.4363 158.6180 -265985.0517 -222096.3129 158.6180 -1480.5941 -2574.8092 921491.4634 -1480.5941 -2574.8092 ENERGY: 197 21700.3670 19122.7579 5714.1451 184.7200 -332668.2731 21129.4588 0.0000 0.0000 42574.3653 -222242.4589 154.8738 -264816.8242 -222086.7182 154.8738 -3040.7437 -2596.5495 921491.4634 -3040.7437 -2596.5495 ENERGY: 198 21224.0060 18800.3005 5711.3574 186.3640 -333385.4998 21161.1533 0.0000 0.0000 43911.2863 -222391.0322 159.7372 -266302.3185 -222090.4393 159.7372 -4381.6808 -2646.7680 921491.4634 -4381.6808 -2646.7680 ENERGY: 199 20113.4047 18634.4039 5710.3429 188.2374 -334151.8587 21182.1777 0.0000 0.0000 45722.9589 -222600.3332 166.3276 -268323.2921 -222093.2752 166.3276 -5152.2285 -2691.5412 921491.4634 -5152.2285 -2691.5412 LDB: ============= START OF LOAD BALANCING ============== 98.4214 LDB: Largest compute 200 load 0.424055 is 1.2% of average load 36.562907 LDB: Average compute 0.051233 is 0.1% of average load 36.562907 LDB: TIME 98.4233 LOAD: AVG 36.5629 MAX 37.7072 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.28 MB LDB: TIME 98.4254 LOAD: AVG 36.5629 MAX 37.4994 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.28 MB LDB: ============== END OF LOAD BALANCING =============== 98.4273 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.4304 Info: Initial time: 4 CPUs 0.471503 s/step 5.45721 days/ns 3221.52 MB memory TIMING: 200 CPU: 95.5701, 0.471167/step Wall: 95.5701, 0.471167/step, 0.0392639 hours remaining, 3221.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 21073.6836 18595.6349 5711.8747 190.0258 -334670.2811 21209.9247 0.0000 0.0000 45319.1601 -222569.9772 164.8586 -267889.1374 -222114.5245 164.8586 -5241.8525 -2703.6813 921491.4634 -5241.8525 -2703.6813 ENERGY: 201 23380.1030 18674.3333 5716.2802 191.4189 -334751.7132 21239.1340 0.0000 0.0000 43222.4696 -222327.9743 157.2315 -265550.4438 -222100.1079 157.2315 -4546.2004 -2661.1901 921491.4634 -4546.2004 -2661.1901 ENERGY: 202 23622.8117 18850.8450 5722.5980 192.1474 -334305.3008 21243.2752 0.0000 0.0000 42432.5588 -222241.0647 154.3580 -264673.6235 -222096.8291 154.3580 -3005.0519 -2588.0014 921491.4634 -3005.0519 -2588.0014 ENERGY: 203 20743.8946 19130.0391 5729.2400 192.0764 -333501.9374 21215.8254 0.0000 0.0000 44059.6986 -222431.1634 160.2771 -266490.8621 -222093.6427 160.2771 -1046.8258 -2512.4435 921491.4634 -1046.8258 -2512.4435 ENERGY: 204 17862.6124 19486.9557 5734.1463 191.2124 -332722.2201 21188.8403 0.0000 0.0000 45629.4719 -222628.9811 165.9875 -268258.4530 -222116.7003 165.9875 452.9932 -2462.2930 921491.4634 452.9932 -2462.2930 ENERGY: 205 18189.0791 19868.9415 5735.7153 189.6741 -332398.2552 21197.9185 0.0000 0.0000 44690.7149 -222526.2118 162.5725 -267216.9267 -222099.8062 162.5725 731.8534 -2447.6353 921491.4634 731.8534 -2447.6353 ENERGY: 206 20668.8901 20170.9986 5732.9811 187.6404 -332716.3435 21241.8391 0.0000 0.0000 42439.0584 -222274.9358 154.3816 -264713.9941 -222100.3399 154.3816 -230.6569 -2488.2937 921491.4634 -230.6569 -2488.2937 ENERGY: 207 21693.8032 20338.2891 5726.5434 185.3060 -333603.9791 21289.9001 0.0000 0.0000 42143.6913 -222226.4460 153.3072 -264370.1373 -222103.0934 153.3072 -1896.3478 -2585.9683 921491.4634 -1896.3478 -2585.9683 ENERGY: 208 20293.2702 20371.8903 5718.1572 182.8654 -334789.2376 21322.2410 0.0000 0.0000 44428.6270 -222472.1865 161.6191 -266900.8135 -222122.6314 161.6191 -3669.0641 -2719.7952 921491.4634 -3669.0641 -2719.7952 ENERGY: 209 19428.8170 20325.0057 5710.3389 180.5135 -335910.2411 21349.5044 0.0000 0.0000 46273.6801 -222642.3815 168.3309 -268916.0616 -222106.7900 168.3309 -5197.7273 -2836.6306 921491.4634 -5197.7273 -2836.6306 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 21385.1734 20194.2567 5705.3139 178.4614 -336615.7766 21385.1095 0.0000 0.0000 45251.4335 -222516.0281 164.6123 -267767.4616 -222108.2016 164.6123 -6091.3662 -2896.2627 921491.4634 -6091.3662 -2896.2627 ENERGY: 211 24099.1928 19985.8630 5704.9373 176.9105 -336667.8925 21415.1477 0.0000 0.0000 43031.7285 -222254.1128 156.5376 -265285.8413 -222106.8541 156.5376 -5900.2977 -2885.1010 921491.4634 -5900.2977 -2885.1010 ENERGY: 212 23739.2710 19730.8220 5710.0295 176.0352 -336013.6227 21412.5983 0.0000 0.0000 42995.1638 -222249.7028 156.4046 -265244.8666 -222104.2320 156.4046 -4424.1003 -2820.3211 921491.4634 -4424.1003 -2820.3211 ENERGY: 213 20150.2161 19524.5247 5720.1722 175.9508 -334874.6443 21380.5552 0.0000 0.0000 45418.7805 -222504.4449 165.2210 -267923.2254 -222097.3837 165.2210 -2174.3118 -2725.0841 921491.4634 -2174.3118 -2725.0841 ENERGY: 214 17315.5529 19421.7446 5733.3059 176.6827 -333645.3936 21358.4485 0.0000 0.0000 46958.4702 -222681.1887 170.8220 -269639.6589 -222093.7409 170.8220 -143.6686 -2626.0579 921491.4634 -143.6686 -2626.0579 ENERGY: 215 18210.5055 19441.9742 5746.5772 178.1492 -332787.3322 21379.5596 0.0000 0.0000 45302.6746 -222527.8919 164.7987 -267830.5665 -222091.0449 164.7987 784.0014 -2554.0368 921491.4634 784.0014 -2554.0368 ENERGY: 216 20973.4717 19522.5060 5756.9571 180.1770 -332560.1060 21436.4836 0.0000 0.0000 42442.1788 -222248.3318 154.3930 -264690.5106 -222073.6156 154.3930 420.9902 -2541.5428 921491.4634 420.9902 -2541.5428 ENERGY: 217 21778.3867 19581.4819 5762.2416 182.5517 -333010.6757 21497.2705 0.0000 0.0000 41983.6750 -222225.0683 152.7251 -264208.7433 -222064.4465 152.7251 -882.1699 -2598.7243 921491.4634 -882.1699 -2598.7243 ENERGY: 218 20165.9157 19540.0890 5761.2415 184.9927 -333856.1147 21546.6561 0.0000 0.0000 44178.6837 -222478.5361 160.7099 -266657.2198 -222068.8155 160.7099 -2628.0652 -2703.9746 921491.4634 -2628.0652 -2703.9746 ENERGY: 219 19429.8640 19413.3931 5754.3577 187.2447 -334778.0710 21596.8808 0.0000 0.0000 45751.9299 -222644.4008 166.4329 -268396.3306 -222073.1720 166.4329 -4457.7332 -2810.5237 921491.4634 -4457.7332 -2810.5237 TIMING: 220 CPU: 104.977, 0.47034/step Wall: 104.977, 0.47034/step, 0.036582 hours remaining, 3221.515625 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 19260.1136 5743.1672 189.1021 -335473.8433 21655.3184 0.0000 0.0000 44539.5740 -222505.6536 162.0227 -267045.2276 -222092.6289 162.0227 -5898.3512 -2876.6577 921491.4634 -5898.3512 -2876.6577 ENERGY: 221 24234.7392 19146.8279 5730.1601 190.4777 -335718.7277 21699.4244 0.0000 0.0000 42467.0190 -222250.0793 154.4833 -264717.0984 -222077.7835 154.4833 -6342.7098 -2884.3552 921491.4634 -6342.7098 -2884.3552 ENERGY: 222 23735.1225 19085.7309 5717.7679 191.2894 -335388.9916 21700.3077 0.0000 0.0000 42702.0390 -222256.7343 155.3383 -264958.7733 -222075.6638 155.3383 -5368.7279 -2838.7017 921491.4634 -5368.7279 -2838.7017 ENERGY: 223 20286.4337 19110.8427 5708.3528 191.5579 -334633.3915 21665.5242 0.0000 0.0000 45168.7533 -222501.9270 164.3115 -267670.6802 -222072.2457 164.3115 -3322.8076 -2753.9475 921491.4634 -3322.8076 -2753.9475 ENERGY: 224 17721.9818 19276.3018 5703.4615 191.3517 -333831.1560 21637.4893 0.0000 0.0000 46650.8782 -222649.6916 169.7031 -269300.5698 -222098.2846 169.7031 -1151.0970 -2650.6855 921491.4634 -1151.0970 -2650.6855 ENERGY: 225 18451.5608 19639.7349 5703.5482 190.8347 -333424.4649 21647.4588 0.0000 0.0000 45301.5806 -222489.7468 164.7947 -267791.3274 -222079.9379 164.7947 226.2573 -2563.9720 921491.4634 226.2573 -2563.9720 ENERGY: 226 20569.7732 20147.6375 5707.2430 190.0457 -333606.5695 21686.9380 0.0000 0.0000 43034.1678 -222270.7643 156.5465 -265304.9321 -222078.6803 156.5465 530.9032 -2526.3323 921491.4634 530.9032 -2526.3323 ENERGY: 227 21011.1677 20670.4532 5712.3895 189.0769 -334317.7220 21728.2283 0.0000 0.0000 42721.7945 -222284.6119 155.4101 -265006.4064 -222080.2097 155.4101 -104.6490 -2553.6074 921491.4634 -104.6490 -2553.6074 ENERGY: 228 19866.2929 21035.8343 5716.6482 188.0080 -335312.4266 21761.2923 0.0000 0.0000 44242.5385 -222501.8123 160.9422 -266744.3508 -222102.7892 160.9422 -1440.0182 -2625.9673 921491.4634 -1440.0182 -2625.9673 ENERGY: 229 19874.0813 21137.5586 5718.5477 187.0043 -336264.4466 21796.8120 0.0000 0.0000 44976.5837 -222573.8590 163.6124 -267550.4427 -222086.0489 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 -336838.6562 21834.6450 0.0000 0.0000 43751.0552 -222424.2893 159.1543 -266175.3445 -222088.6908 159.1543 -4902.3780 -2766.0557 921491.4634 -4902.3780 -2766.0557 ENERGY: 231 23806.6618 20470.3271 5713.0793 184.9073 -336794.0749 21849.7233 0.0000 0.0000 42506.4014 -222262.9746 154.6266 -264769.3760 -222089.4821 154.6266 -5730.6842 -2773.7615 921491.4634 -5730.6842 -2773.7615 ENERGY: 232 22812.6532 19886.6600 5707.7133 183.7520 -336072.1015 21820.0135 0.0000 0.0000 43315.5693 -222345.7403 157.5701 -265661.3095 -222098.2756 157.5701 -5301.5936 -2731.4985 921491.4634 -5301.5936 -2731.4985 ENERGY: 233 20035.6404 19318.2041 5703.4910 182.6157 -334889.2831 21760.7376 0.0000 0.0000 45350.0987 -222538.4954 164.9712 -267888.5942 -222089.6823 164.9712 -3899.2116 -2646.7386 921491.4634 -3899.2116 -2646.7386 ENERGY: 234 18553.6066 18856.0074 5702.3325 181.3395 -333642.4872 21712.9298 0.0000 0.0000 46049.0873 -222587.1841 167.5139 -268636.2714 -222086.3331 167.5139 -2187.7192 -2534.9736 921491.4634 -2187.7192 -2534.9736 ENERGY: 235 19419.0965 18603.4159 5705.8180 179.9133 -332789.1750 21702.6096 0.0000 0.0000 44750.4958 -222427.8259 162.7900 -267178.3217 -222083.1205 162.7900 -820.1736 -2429.4348 921491.4634 -820.1736 -2429.4348 ENERGY: 236 20566.0778 18629.1000 5714.2865 178.3391 -332585.8848 21721.5012 0.0000 0.0000 43477.4013 -222299.1788 158.1588 -265776.5802 -222073.0120 158.1588 -108.6482 -2371.7044 921491.4634 -108.6482 -2371.7044 ENERGY: 237 20196.0058 18940.2030 5726.8243 176.7459 -333068.3187 21749.0156 0.0000 0.0000 43898.3780 -222381.1460 159.6902 -266279.5240 -222063.3606 159.6902 -172.1588 -2373.2012 921491.4634 -172.1588 -2373.2012 ENERGY: 238 19419.4413 19404.0884 5740.6977 175.0128 -333964.3154 21778.9043 0.0000 0.0000 44901.2437 -222544.9271 163.3384 -267446.1708 -222065.9779 163.3384 -987.6013 -2425.5310 921491.4634 -987.6013 -2425.5310 ENERGY: 239 20428.8616 19846.5440 5752.8836 173.1946 -334966.8380 21816.7509 0.0000 0.0000 44416.4634 -222532.1398 161.5749 -266948.6033 -222068.9826 161.5749 -2385.1781 -2499.0796 921491.4634 -2385.1781 -2499.0796 TIMING: 240 CPU: 114.376, 0.469963/step Wall: 114.376, 0.469963/step, 0.0339418 hours remaining, 3221.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 22861.0421 20119.9136 5760.6910 171.4213 -335766.3626 21854.4253 0.0000 0.0000 42641.4776 -222357.3918 155.1180 -264998.8694 -222074.0952 155.1180 -3844.9085 -2568.3896 921491.4634 -3844.9085 -2568.3896 ENERGY: 241 23920.0054 20195.4874 5762.7124 169.9828 -336129.3253 21865.1032 0.0000 0.0000 41957.8935 -222258.1406 152.6313 -264216.0341 -222063.9157 152.6313 -4724.4491 -2616.3453 921491.4634 -4724.4491 -2616.3453 ENERGY: 242 22110.7717 20111.8210 5758.5348 169.0441 -335904.8196 21831.0568 0.0000 0.0000 43526.8719 -222396.7194 158.3388 -265923.5913 -222063.5735 158.3388 -4623.1688 -2633.0913 921491.4634 -4623.1688 -2633.0913 ENERGY: 243 19462.3620 19969.6447 5749.3614 168.8705 -335233.7068 21770.4748 0.0000 0.0000 45537.0689 -222575.9244 165.6513 -268112.9933 -222061.6673 165.6513 -3760.4504 -2614.6992 921491.4634 -3760.4504 -2614.6992 ENERGY: 244 18822.2464 19849.3935 5737.4544 169.6534 -334482.6010 21720.5677 0.0000 0.0000 45629.1662 -222554.1193 165.9864 -268183.2855 -222078.7770 165.9864 -2667.7298 -2573.2149 921491.4634 -2667.7298 -2573.2149 ENERGY: 245 20148.2368 19811.7600 5725.7785 171.4559 -334087.5946 21701.2471 0.0000 0.0000 44168.5247 -222360.5916 160.6730 -266529.1163 -222068.6365 160.6730 -1771.6900 -2533.5454 921491.4634 -1771.6900 -2533.5454 ENERGY: 246 20878.5481 19853.7024 5716.8932 174.1558 -334213.1204 21705.0851 0.0000 0.0000 43600.4181 -222284.3177 158.6063 -265884.7358 -222067.4295 158.6063 -1173.7929 -2523.3912 921491.4634 -1173.7929 -2523.3912 ENERGY: 247 19868.5287 19979.6438 5712.7400 177.5412 -334802.1840 21719.8455 0.0000 0.0000 44912.1911 -222431.6936 163.3782 -267343.8848 -222068.1393 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 -222595.6865 168.0117 -268781.6227 -222090.3126 168.0117 -1359.1246 -2608.3065 921491.4634 -1359.1246 -2608.3065 ENERGY: 249 20484.3305 20353.6190 5719.1623 185.0800 -336433.0064 21788.9034 0.0000 0.0000 45370.8153 -222531.0958 165.0466 -267901.9111 -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 23155.2057 20422.5253 5726.1009 188.5682 -336907.4407 21832.9290 0.0000 0.0000 43252.1659 -222329.9457 157.3395 -265582.1116 -222084.2878 157.3395 -3365.2095 -2722.3879 921491.4634 -3365.2095 -2722.3879 ENERGY: 251 24002.1399 20302.5993 5731.6573 191.5295 -336816.8445 21849.8674 0.0000 0.0000 42475.2392 -222263.8120 154.5132 -264739.0512 -222084.8989 154.5132 -3958.0339 -2753.0723 921491.4634 -3958.0339 -2753.0723 ENERGY: 252 21994.9042 20013.1596 5733.2541 193.8023 -336093.2675 21826.9296 0.0000 0.0000 43905.3720 -222425.8457 159.7157 -266331.2177 -222091.3306 159.7157 -3843.4682 -2758.0338 921491.4634 -3843.4682 -2758.0338 ENERGY: 253 19499.8638 19667.1120 5729.5496 195.2411 -334977.1806 21784.0537 0.0000 0.0000 45520.0192 -222581.3413 165.5893 -268101.3605 -222082.7206 165.5893 -3300.1273 -2735.8132 921491.4634 -3300.1273 -2735.8132 ENERGY: 254 19073.0881 19348.2294 5720.5008 195.9622 -333839.8798 21752.6525 0.0000 0.0000 45220.9196 -222528.5272 164.5013 -267749.4468 -222080.4687 164.5013 -2707.1337 -2696.1701 921491.4634 -2707.1337 -2696.1701 ENERGY: 255 20324.2311 19109.4101 5707.6062 196.0620 -333099.9234 21746.1516 0.0000 0.0000 43667.4212 -222349.0411 158.8501 -266016.4623 -222078.3976 158.8501 -2282.5424 -2662.7814 921491.4634 -2282.5424 -2662.7814 ENERGY: 256 20899.4410 18950.9578 5693.4518 195.6570 -332975.5972 21757.6848 0.0000 0.0000 43181.1612 -222297.2436 157.0812 -265478.4049 -222071.2738 157.0812 -2042.2408 -2664.5199 921491.4634 -2042.2408 -2664.5199 ENERGY: 257 20029.5654 18878.1874 5681.1759 194.7976 -333481.0040 21780.2420 0.0000 0.0000 44488.5469 -222428.4889 161.8371 -266917.0358 -222060.1682 161.8371 -2035.5362 -2692.1442 921491.4634 -2035.5362 -2692.1442 ENERGY: 258 19453.5867 18882.0667 5673.2911 193.6684 -334373.1546 21817.5078 0.0000 0.0000 45796.2579 -222556.7760 166.5942 -268353.0339 -222062.0606 166.5942 -2331.2328 -2737.1920 921491.4634 -2331.2328 -2737.1920 ENERGY: 259 20717.7709 18984.1031 5671.3007 192.3773 -335369.5279 21871.0066 0.0000 0.0000 45431.1555 -222501.8137 165.2661 -267932.9693 -222063.7305 165.2661 -2890.3670 -2780.4961 921491.4634 -2890.3670 -2780.4961 TIMING: 260 CPU: 123.766, 0.469512/step Wall: 123.766, 0.469512/step, 0.0313008 hours remaining, 3221.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 22744.9543 19188.2464 5675.1875 191.0393 -336169.7730 21924.7893 0.0000 0.0000 44083.4306 -222362.1255 160.3634 -266445.5560 -222069.6811 160.3634 -3407.4793 -2810.9878 921491.4634 -3407.4793 -2810.9878 ENERGY: 261 23215.5574 19485.4657 5683.6413 189.7700 -336523.9801 21953.3902 0.0000 0.0000 43676.0233 -222320.1321 158.8814 -265996.1554 -222052.8235 158.8814 -3555.3695 -2822.8648 921491.4634 -3555.3695 -2822.8648 ENERGY: 262 21606.2725 19814.6779 5694.0656 188.7122 -336291.7859 21947.6074 0.0000 0.0000 44601.6345 -222438.8158 162.2485 -267040.4504 -222052.4321 162.2485 -3214.7561 -2810.4637 921491.4634 -3214.7561 -2810.4637 ENERGY: 263 19781.1228 20140.5623 5703.8103 187.9445 -335614.9712 21924.4740 0.0000 0.0000 45349.7771 -222527.2802 164.9700 -267877.0573 -222051.1545 164.9700 -2647.8115 -2773.3903 921491.4634 -2647.8115 -2773.3903 ENERGY: 264 19385.2259 20436.4305 5710.6950 187.5052 -334855.9510 21907.7772 0.0000 0.0000 44751.4784 -222476.8388 162.7936 -267228.3171 -222069.1982 162.7936 -2191.1926 -2723.5294 921491.4634 -2191.1926 -2723.5294 ENERGY: 265 19946.8415 20681.9924 5713.6241 187.4392 -334395.6629 21906.0163 0.0000 0.0000 43607.6374 -222352.1120 158.6326 -265959.7493 -222054.3371 158.6326 -2038.0572 -2683.6034 921491.4634 -2038.0572 -2683.6034 ENERGY: 266 20048.7899 20788.8698 5712.1327 187.6137 -334399.4573 21914.4804 0.0000 0.0000 43399.3796 -222348.1911 157.8750 -265747.5707 -222054.3633 157.8750 -2130.7240 -2664.5956 921491.4634 -2130.7240 -2664.5956 ENERGY: 267 19648.0905 20691.2676 5707.0583 187.8501 -334831.4851 21930.8374 0.0000 0.0000 44220.2168 -222446.1645 160.8610 -266666.3813 -222055.6584 160.8610 -2435.4234 -2662.6783 921491.4634 -2435.4234 -2662.6783 ENERGY: 268 19962.9160 20375.7512 5700.1930 187.9286 -335513.7445 21959.1257 0.0000 0.0000 44823.5377 -222504.2923 163.0557 -267327.8300 -222075.9874 163.0557 -2903.2124 -2658.6180 921491.4634 -2903.2124 -2658.6180 ENERGY: 269 21396.7813 19927.1699 5694.0390 187.7639 -336221.0657 21997.2160 0.0000 0.0000 44586.5099 -222431.5857 162.1935 -267018.0956 -222066.1972 162.1935 -3401.4128 -2647.2949 921491.4634 -3401.4128 -2647.2949 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 22620.1933 19450.9165 5690.3173 187.1618 -336650.6771 22028.8070 0.0000 0.0000 44308.0075 -222365.2737 161.1804 -266673.2812 -222067.0433 161.1804 -3583.3634 -2617.7583 921491.4634 -3583.3634 -2617.7583 ENERGY: 271 22345.5824 19078.8063 5690.0209 186.1610 -336571.7889 22035.2500 0.0000 0.0000 44829.4472 -222406.5211 163.0772 -267235.9683 -222066.8385 163.0772 -3261.2174 -2569.2622 921491.4634 -3261.2174 -2569.2622 ENERGY: 272 21021.5585 18896.0660 5692.8269 184.9335 -335921.4610 22015.0579 0.0000 0.0000 45607.7076 -222503.3107 165.9083 -268111.0183 -222081.1569 165.9083 -2551.9684 -2501.8805 921491.4634 -2551.9684 -2501.8805 ENERGY: 273 20123.2136 18932.9079 5697.5118 183.8526 -334925.7009 21985.5295 0.0000 0.0000 45502.7162 -222499.9692 165.5264 -268002.6854 -222069.0456 165.5264 -1837.1976 -2434.6760 921491.4634 -1837.1976 -2434.6760 ENERGY: 274 20074.7416 19121.4862 5701.6806 183.0070 -333931.6255 21965.2975 0.0000 0.0000 44478.5177 -222406.8949 161.8006 -266885.4126 -222066.8025 161.8006 -1366.5213 -2384.6634 921491.4634 -1366.5213 -2384.6634 ENERGY: 275 20005.4317 19374.0680 5703.3424 182.5376 -333318.5602 21960.8298 0.0000 0.0000 43741.9684 -222350.3821 159.1213 -266092.3506 -222065.7689 159.1213 -1269.7931 -2374.8869 921491.4634 -1269.7931 -2374.8869 ENERGY: 276 19401.8502 19594.7509 5701.2547 182.4904 -333292.1280 21971.0408 0.0000 0.0000 44028.5273 -222412.2137 160.1637 -266440.7411 -222072.9392 160.1637 -1580.1300 -2417.6041 921491.4634 -1580.1300 -2417.6041 ENERGY: 277 19149.2972 19724.7161 5695.5210 182.9396 -333864.3453 21997.2386 0.0000 0.0000 44632.8114 -222481.8215 162.3619 -267114.6328 -222061.0985 162.3619 -2311.7545 -2498.0545 921491.4634 -2311.7545 -2498.0545 ENERGY: 278 20199.4577 19713.7762 5686.9122 183.6585 -334821.1003 22041.3358 0.0000 0.0000 44532.2542 -222463.7058 161.9961 -266995.9601 -222063.4128 161.9961 -3254.8157 -2593.7697 921491.4634 -3254.8157 -2593.7697 ENERGY: 279 21984.3649 19593.9433 5677.5176 184.5187 -335888.5801 22096.4198 0.0000 0.0000 43975.0882 -222376.7276 159.9693 -266351.8158 -222065.2020 159.9693 -4044.3213 -2682.8390 921491.4634 -4044.3213 -2682.8390 TIMING: 280 CPU: 133.145, 0.468932/step Wall: 133.145, 0.468932/step, 0.0286569 hours remaining, 3221.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 22859.3231 19458.4369 5670.0026 185.3899 -336752.6636 22145.1353 0.0000 0.0000 44066.7339 -222367.6418 160.3027 -266434.3758 -222073.4246 160.3027 -4286.3894 -2748.0547 921491.4634 -4286.3894 -2748.0547 ENERGY: 281 22172.5960 19445.1185 5667.0588 186.2206 -337154.6806 22172.1191 0.0000 0.0000 45063.2424 -222448.3252 163.9277 -267511.5676 -222064.8518 163.9277 -3881.2952 -2782.5903 921491.4634 -3881.2952 -2782.5903 ENERGY: 282 20943.7899 19615.5380 5669.9796 186.8360 -336942.5036 22176.7653 0.0000 0.0000 45823.3371 -222526.2577 166.6927 -268349.5948 -222063.3315 166.6927 -2992.3272 -2779.3669 921491.4634 -2992.3272 -2779.3669 ENERGY: 283 20432.1060 19966.6615 5678.8137 187.1634 -336251.9202 22171.0647 0.0000 0.0000 45328.8522 -222487.2586 164.8939 -267816.1108 -222060.8459 164.8939 -2008.7737 -2748.2307 921491.4634 -2008.7737 -2748.2307 ENERGY: 284 20506.3998 20401.8821 5692.0830 187.1346 -335412.6298 22166.2909 0.0000 0.0000 44071.4482 -222387.3912 160.3198 -266458.8394 -222061.5538 160.3198 -1267.2791 -2712.3902 921491.4634 -1267.2791 -2712.3902 ENERGY: 285 20203.3287 20789.9627 5707.3565 186.7145 -334827.1962 22167.0165 0.0000 0.0000 43418.2631 -222354.5543 157.9437 -265772.8174 -222053.5965 157.9437 -1010.8437 -2700.0820 921491.4634 -1010.8437 -2700.0820 ENERGY: 286 19396.6309 20966.5619 5721.5031 185.8229 -334658.1144 22176.6862 0.0000 0.0000 43785.6882 -222425.2210 159.2803 -266210.9092 -222054.0580 159.2803 -1306.7502 -2717.2847 921491.4634 -1306.7502 -2717.2847 ENERGY: 287 19176.1190 20856.7820 5731.9346 184.4714 -334918.1475 22200.2910 0.0000 0.0000 44282.9438 -222485.6057 161.0892 -266768.5495 -222055.7251 161.0892 -2148.9612 -2753.3344 921491.4634 -2148.9612 -2753.3344 ENERGY: 288 20263.2087 20475.2848 5736.9557 182.7335 -335468.3143 22237.9037 0.0000 0.0000 44116.9904 -222455.2374 160.4855 -266572.2278 -222066.9051 160.4855 -3310.5878 -2790.1553 921491.4634 -3310.5878 -2790.1553 ENERGY: 289 21886.4834 19928.6976 5736.1905 180.7560 -336126.9117 22279.0690 0.0000 0.0000 43733.4512 -222382.2640 159.0903 -266115.7152 -222062.2723 159.0903 -4368.9814 -2809.8749 921491.4634 -4368.9814 -2809.8749 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 22615.9845 19325.5264 5730.3279 178.6973 -336571.4569 22308.2174 0.0000 0.0000 44027.4232 -222385.2801 160.1597 -266412.7034 -222063.4682 160.1597 -4815.3286 -2796.0389 921491.4634 -4815.3286 -2796.0389 ENERGY: 291 22115.7703 18802.2907 5721.4122 176.7646 -336554.3553 22315.5630 0.0000 0.0000 44963.0863 -222459.4681 163.5634 -267422.5544 -222063.1773 163.5634 -4450.6673 -2738.1107 921491.4634 -4450.6673 -2738.1107 ENERGY: 292 21262.5910 18472.4014 5712.2431 175.1751 -335987.2696 22302.8784 0.0000 0.0000 45560.3452 -222501.6354 165.7360 -268061.9805 -222072.5160 165.7360 -3435.4155 -2639.3511 921491.4634 -3435.4155 -2639.3511 ENERGY: 293 20783.4660 18411.7342 5705.7252 174.1484 -335092.9703 22279.1182 0.0000 0.0000 45283.4159 -222455.3624 164.7286 -267738.7783 -222061.5453 164.7286 -2166.7336 -2517.2544 921491.4634 -2166.7336 -2517.2544 ENERGY: 294 20398.6127 18589.6437 5703.5791 173.8101 -334179.1784 22254.0800 0.0000 0.0000 44662.2337 -222397.2192 162.4689 -267059.4529 -222058.8850 162.4689 -1006.6042 -2405.5592 921491.4634 -1006.6042 -2405.5592 ENERGY: 295 19706.6742 18924.3584 5706.2255 174.2141 -333602.5014 22236.6569 0.0000 0.0000 44449.5910 -222404.7813 161.6954 -266854.3723 -222057.5860 161.6954 -311.5566 -2335.1538 921491.4634 -311.5566 -2335.1538 ENERGY: 296 19122.8992 19301.4535 5712.5929 175.3096 -333576.4724 22236.1189 0.0000 0.0000 44573.6027 -222454.4957 162.1465 -267028.0983 -222067.3936 162.1465 -347.2083 -2322.9739 921491.4634 -347.2083 -2322.9739 ENERGY: 297 19439.7489 19641.8021 5720.7182 176.9777 -334148.9753 22258.2525 0.0000 0.0000 44466.2676 -222445.2083 161.7561 -266911.4759 -222050.8184 161.7561 -1189.5387 -2359.0875 921491.4634 -1189.5387 -2359.0875 ENERGY: 298 20578.5045 19886.6668 5727.8935 178.9488 -335137.5238 22299.1411 0.0000 0.0000 44067.5343 -222398.8348 160.3056 -266466.3691 -222053.6272 160.3056 -2519.0813 -2427.9309 921491.4634 -2519.0813 -2427.9309 ENERGY: 299 21598.9655 20050.9664 5731.9440 180.9390 -336266.8203 22346.0658 0.0000 0.0000 43977.6320 -222380.3075 159.9785 -266357.9395 -222056.3725 159.9785 -3820.1263 -2506.2687 921491.4634 -3820.1263 -2506.2687 LDB: ============= START OF LOAD BALANCING ============== 145.401 LDB: Largest compute 200 load 0.517681 is 1.1% of average load 45.692869 LDB: Average compute 0.064024 is 0.1% of average load 45.692869 LDB: TIME 145.402 LOAD: AVG 45.6929 MAX 46.97 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.02 MB LDB: TIME 145.403 LOAD: AVG 45.6929 MAX 46.97 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3222.02 MB LDB: TIME 145.419 LOAD: AVG 45.6929 MAX 46.2034 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3222.02 MB LDB: ============== END OF LOAD BALANCING =============== 145.42 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 145.422 Info: Initial time: 4 CPUs 0.469436 s/step 5.43329 days/ns 3222.02 MB memory TIMING: 300 CPU: 142.535, 0.469501/step Wall: 142.535, 0.469501/step, 0.0260834 hours remaining, 3222.019531 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 20174.1892 5731.6695 182.6816 -337209.9033 22385.4780 0.0000 0.0000 44423.7995 -222442.0973 161.6016 -266865.8967 -222076.5869 161.6016 -4600.9408 -2563.6018 921491.4634 -4600.9408 -2563.6018 ENERGY: 301 21754.7699 20299.7854 5727.3852 184.0330 -337665.1002 22409.6627 0.0000 0.0000 44817.7465 -222471.7174 163.0346 -267289.4639 -222059.2469 163.0346 -4657.8463 -2584.2292 921491.4634 -4657.8463 -2584.2292 ENERGY: 302 21723.0647 20395.7908 5720.2599 184.8676 -337483.0152 22416.9292 0.0000 0.0000 44599.2670 -222442.8361 162.2399 -267042.1030 -222057.3399 162.2399 -3958.8648 -2554.2735 921491.4634 -3958.8648 -2554.2735 ENERGY: 303 21512.5326 20430.0800 5712.5286 185.2198 -336784.9549 22409.2049 0.0000 0.0000 44154.6911 -222380.6979 160.6226 -266535.3890 -222054.2088 160.6226 -2717.2717 -2487.9821 921491.4634 -2717.2717 -2487.9821 ENERGY: 304 20579.5055 20379.6042 5706.6112 185.2163 -335895.7341 22392.3088 0.0000 0.0000 44259.5532 -222392.9350 161.0041 -266652.4882 -222063.7237 161.0041 -1310.8209 -2411.5370 921491.4634 -1310.8209 -2411.5370 ENERGY: 305 19294.2489 20267.1922 5704.5649 185.0761 -335184.3672 22377.9876 0.0000 0.0000 44903.5550 -222451.7426 163.3468 -267355.2975 -222049.0629 163.3468 -285.4665 -2359.8438 921491.4634 -285.4665 -2359.8438 ENERGY: 306 18813.6235 20091.4458 5706.8791 184.8700 -334861.4709 22380.1170 0.0000 0.0000 45195.6067 -222488.9288 164.4092 -267684.5355 -222048.9453 164.4092 -34.4474 -2342.9900 921491.4634 -34.4474 -2342.9900 ENERGY: 307 19699.8291 19880.2867 5712.8835 184.6555 -334994.2775 22404.6079 0.0000 0.0000 44676.1361 -222435.8788 162.5195 -267112.0149 -222050.4564 162.5195 -686.7125 -2362.0195 921491.4634 -686.7125 -2362.0195 ENERGY: 308 21066.5788 19666.1165 5720.7564 184.4262 -335495.7171 22443.3090 0.0000 0.0000 44039.4392 -222375.0910 160.2034 -266414.5302 -222060.2280 160.2034 -1960.6041 -2406.6006 921491.4634 -1960.6041 -2406.6006 ENERGY: 309 21696.0234 19507.1876 5728.2464 184.2113 -336171.4690 22480.8021 0.0000 0.0000 44190.3406 -222384.6577 160.7523 -266574.9982 -222050.0294 160.7523 -3383.0055 -2467.8898 921491.4634 -3383.0055 -2467.8898 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 21508.7275 19421.0236 5732.7586 183.9063 -336693.8603 22505.8456 0.0000 0.0000 44871.0064 -222470.5923 163.2284 -267341.5986 -222052.4937 163.2284 -4424.6314 -2515.2222 921491.4634 -4424.6314 -2515.2222 ENERGY: 311 21459.6723 19421.2605 5732.5580 183.4896 -336798.7859 22515.0559 0.0000 0.0000 44986.9605 -222499.7891 163.6502 -267486.7496 -222053.3067 163.6502 -4795.7694 -2523.0992 921491.4634 -4795.7694 -2523.0992 ENERGY: 312 21894.2736 19475.0866 5727.0398 182.9545 -336390.8673 22507.7149 0.0000 0.0000 44171.5548 -222432.2431 160.6840 -266603.7979 -222064.5093 160.6840 -4390.5734 -2479.7746 921491.4634 -4390.5734 -2479.7746 ENERGY: 313 21935.6982 19529.7470 5717.1323 182.3602 -335633.4773 22483.0129 0.0000 0.0000 43439.9889 -222345.5378 158.0227 -265785.5267 -222050.9854 158.0227 -3324.4413 -2406.1159 921491.4634 -3324.4413 -2406.1159 ENERGY: 314 20774.0372 19507.1857 5704.6248 181.6523 -334801.1005 22445.5164 0.0000 0.0000 43813.5136 -222374.5706 159.3815 -266188.0841 -222048.2692 159.3815 -1862.2382 -2326.9766 921491.4634 -1862.2382 -2326.9766 ENERGY: 315 19161.1204 19408.2597 5692.2116 180.8666 -334233.4703 22410.8357 0.0000 0.0000 44907.4426 -222472.7336 163.3609 -267380.1762 -222046.1398 163.3609 -549.3942 -2270.2360 921491.4634 -549.3942 -2270.2360 ENERGY: 316 18669.4293 19303.6210 5682.5270 180.0732 -334172.3647 22398.3989 0.0000 0.0000 45428.4346 -222509.8806 165.2562 -267938.3152 -222062.0710 165.2562 64.5861 -2251.8059 921491.4634 64.5861 -2251.8059 ENERGY: 317 19739.5966 19309.4456 5677.5265 179.4130 -334705.9341 22416.0669 0.0000 0.0000 44959.2153 -222424.6702 163.5493 -267383.8855 -222046.6270 163.5493 -296.1489 -2282.4174 921491.4634 -296.1489 -2282.4174 ENERGY: 318 21109.3875 19471.3047 5677.4840 178.9393 -335675.6979 22454.1809 0.0000 0.0000 44425.4198 -222358.9818 161.6075 -266784.4016 -222048.7806 161.6075 -1378.4200 -2356.1402 921491.4634 -1378.4200 -2356.1402 ENERGY: 319 21567.4384 19787.0346 5681.4413 178.7485 -336801.6070 22496.5473 0.0000 0.0000 44691.1806 -222399.2163 162.5742 -267090.3969 -222051.9251 162.5742 -2725.8797 -2457.2025 921491.4634 -2725.8797 -2457.2025 TIMING: 320 CPU: 151.741, 0.460298/step Wall: 151.741, 0.460298/step, 0.0230149 hours remaining, 3222.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 21393.3836 20196.2692 5687.3971 178.9168 -337738.1157 22532.5474 0.0000 0.0000 45250.4874 -222499.1142 164.6088 -267749.6016 -222076.2069 164.6088 -3895.6020 -2553.5001 921491.4634 -3895.6020 -2553.5001 ENERGY: 321 21615.1672 20628.0218 5693.0806 179.5146 -338181.7099 22557.3345 0.0000 0.0000 45018.7804 -222489.8108 163.7660 -267508.5912 -222064.2785 163.7660 -4609.2357 -2621.5362 921491.4634 -4609.2357 -2621.5362 ENERGY: 322 22179.0067 20957.0455 5696.1855 180.4970 -337965.9624 22565.0702 0.0000 0.0000 43989.5239 -222398.6335 160.0218 -266388.1574 -222063.6574 160.0218 -4596.8827 -2640.5011 921491.4634 -4596.8827 -2640.5011 ENERGY: 323 21976.7003 21085.8077 5695.4506 181.8003 -337194.0738 22550.8102 0.0000 0.0000 43361.4903 -222342.0144 157.7372 -265703.5047 -222061.4463 157.7372 -3808.3604 -2616.6942 921491.4634 -3808.3604 -2616.6942 ENERGY: 324 20558.5068 20952.0210 5690.8581 183.3007 -336170.3969 22520.5740 0.0000 0.0000 43857.2498 -222407.8863 159.5406 -266265.1362 -222068.7482 159.5406 -2506.6900 -2573.6930 921491.4634 -2506.6900 -2573.6930 ENERGY: 325 19096.1753 20584.7374 5683.7433 184.8441 -335297.0506 22494.0543 0.0000 0.0000 44763.3951 -222490.1011 162.8369 -267253.4962 -222060.9513 162.8369 -1264.0245 -2529.6545 921491.4634 -1264.0245 -2529.6545 ENERGY: 326 18959.6362 20052.8000 5675.9627 186.2078 -334820.0098 22490.4168 0.0000 0.0000 44971.8220 -222483.1643 163.5951 -267454.9863 -222059.6109 163.5951 -572.2142 -2503.0557 921491.4634 -572.2142 -2503.0557 ENERGY: 327 20020.7820 19506.2791 5669.7116 187.2139 -334851.2524 22513.0144 0.0000 0.0000 44550.7423 -222403.5090 162.0634 -266954.2513 -222059.8761 162.0634 -657.4991 -2506.5013 921491.4634 -657.4991 -2506.5013 ENERGY: 328 20934.1978 19092.0089 5666.7484 187.7399 -335303.4701 22549.7452 0.0000 0.0000 44493.2354 -222379.7946 161.8542 -266873.0300 -222061.7257 161.8542 -1393.2037 -2547.3517 921491.4634 -1393.2037 -2547.3517 ENERGY: 329 21066.6665 18910.0874 5668.0553 187.7546 -335996.4118 22586.9565 0.0000 0.0000 45124.3162 -222452.5753 164.1499 -267576.8915 -222059.3364 164.1499 -2499.2289 -2610.9951 921491.4634 -2499.2289 -2610.9951 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 21142.6834 18933.5041 5673.1988 187.2569 -336566.3109 22617.7578 0.0000 0.0000 45495.0143 -222516.8955 165.4984 -268011.9098 -222062.1148 165.4984 -3602.9588 -2673.3211 921491.4634 -3602.9588 -2673.3211 ENERGY: 331 21864.6854 19091.0590 5680.9136 186.3262 -336735.1743 22637.2714 0.0000 0.0000 44806.2162 -222468.7026 162.9927 -267274.9188 -222063.3969 162.9927 -4373.7646 -2707.8810 921491.4634 -4373.7646 -2707.8810 ENERGY: 332 22513.8604 19292.8540 5689.3391 185.0893 -336383.5018 22636.4043 0.0000 0.0000 43697.6286 -222368.3261 158.9600 -266065.9547 -222061.8460 158.9600 -4514.5070 -2704.7030 921491.4634 -4514.5070 -2704.7030 ENERGY: 333 21854.9974 19482.7898 5696.6505 183.7309 -335681.4580 22608.9728 0.0000 0.0000 43501.2418 -222353.0747 158.2456 -265854.3166 -222052.0751 158.2456 -3943.3087 -2666.2161 921491.4634 -3943.3087 -2666.2161 ENERGY: 334 20023.4851 19603.2616 5701.0454 182.3864 -334880.5300 22564.8641 0.0000 0.0000 44357.3050 -222448.1824 161.3597 -266805.4874 -222049.6959 161.3597 -2855.3039 -2607.1877 921491.4634 -2855.3039 -2607.1877 ENERGY: 335 18726.9585 19647.0451 5701.6423 181.1975 -334325.9455 22528.7344 0.0000 0.0000 45026.6263 -222513.7413 163.7945 -267540.3676 -222047.5431 163.7945 -1753.1270 -2542.6964 921491.4634 -1753.1270 -2542.6964 ENERGY: 336 19127.9134 19639.0997 5698.6022 180.2744 -334271.7857 22519.6996 0.0000 0.0000 44649.6648 -222456.5316 162.4232 -267106.1963 -222055.6201 162.4232 -1093.5007 -2488.8703 921491.4634 -1093.5007 -2488.8703 ENERGY: 337 20420.1633 19649.7066 5693.3319 179.7347 -334824.3559 22536.4221 0.0000 0.0000 43995.5997 -222349.3977 160.0439 -266344.9974 -222040.1025 160.0439 -1064.7184 -2460.5860 921491.4634 -1064.7184 -2460.5860 ENERGY: 338 21007.5745 19722.4645 5687.5590 179.5437 -335808.8620 22564.1943 0.0000 0.0000 44285.9171 -222361.6089 161.1000 -266647.5260 -222041.5958 161.1000 -1500.9499 -2462.8576 921491.4634 -1500.9499 -2462.8576 ENERGY: 339 20742.6010 19892.4866 5683.2969 179.6501 -336924.5159 22593.0216 0.0000 0.0000 45359.3477 -222474.1120 165.0048 -267833.4597 -222043.8630 165.0048 -2199.9375 -2485.1215 921491.4634 -2199.9375 -2485.1215 TIMING: 340 CPU: 160.943, 0.460089/step Wall: 160.943, 0.460089/step, 0.0204484 hours remaining, 3222.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 20898.6067 20139.5372 5681.9995 179.9655 -337821.3678 22621.7135 0.0000 0.0000 45758.5728 -222540.9725 166.4571 -268299.5453 -222070.3953 166.4571 -2966.9707 -2503.9484 921491.4634 -2966.9707 -2503.9484 ENERGY: 341 22051.8625 20407.8962 5684.3134 180.4786 -338209.1661 22646.3197 0.0000 0.0000 44797.5820 -222440.7138 162.9613 -267238.2958 -222054.5348 162.9613 -3585.3812 -2498.5442 921491.4634 -3585.3812 -2498.5442 ENERGY: 342 22895.9212 20582.1009 5689.2420 181.0293 -337942.4470 22653.2570 0.0000 0.0000 43612.4990 -222328.3976 158.6503 -265940.8966 -222054.3602 158.6503 -3711.7546 -2460.9855 921491.4634 -3711.7546 -2460.9855 ENERGY: 343 21993.5595 20596.8904 5695.1198 181.5548 -337132.3414 22633.1271 0.0000 0.0000 43686.5574 -222345.5323 158.9197 -266032.0897 -222053.2449 158.9197 -3217.8263 -2399.3475 921491.4634 -3217.8263 -2399.3475 ENERGY: 344 19898.5082 20447.2065 5699.9573 182.0106 -336095.2671 22596.5927 0.0000 0.0000 44790.9361 -222480.0557 162.9371 -267270.9919 -222071.3576 162.9371 -2338.1161 -2329.7492 921491.4634 -2338.1161 -2329.7492 ENERGY: 345 18694.7360 20199.0879 5702.3270 182.4513 -335224.1270 22568.7535 0.0000 0.0000 45351.4658 -222525.3054 164.9762 -267876.7711 -222058.0553 164.9762 -1576.2391 -2261.7959 921491.4634 -1576.2391 -2261.7959 ENERGY: 346 19350.9890 19892.9540 5701.0894 182.7368 -334783.0717 22565.1336 0.0000 0.0000 44652.5018 -222437.6671 162.4335 -267090.1689 -222056.8254 162.4335 -1239.3022 -2211.7780 921491.4634 -1239.3022 -2211.7780 ENERGY: 347 20669.8295 19583.9408 5696.3950 182.8447 -334881.4381 22581.1981 0.0000 0.0000 43831.1328 -222336.0974 159.4456 -266167.2301 -222056.9472 159.4456 -1358.8145 -2194.9211 921491.4634 -1358.8145 -2194.9211 ENERGY: 348 21062.2471 19315.9901 5689.3479 182.7918 -335425.6666 22604.2200 0.0000 0.0000 44195.9876 -222375.0821 160.7729 -266571.0697 -222064.0949 160.7729 -1766.2765 -2218.9157 921491.4634 -1766.2765 -2218.9157 ENERGY: 349 20718.9515 19143.3229 5681.9008 182.6959 -336197.3781 22630.4374 0.0000 0.0000 45349.6295 -222490.4401 164.9695 -267840.0696 -222056.3110 164.9695 -2336.6405 -2270.6249 921491.4634 -2336.6405 -2270.6249 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 21009.3450 19066.8674 5675.7227 182.5405 -336836.8355 22661.9754 0.0000 0.0000 45710.0737 -222530.3107 166.2807 -268240.3844 -222058.0878 166.2807 -2896.5507 -2326.8867 921491.4634 -2896.5507 -2326.8867 ENERGY: 351 22235.3178 19085.8714 5672.3994 182.3762 -337072.3448 22693.2957 0.0000 0.0000 44770.4139 -222432.6705 162.8625 -267203.0844 -222058.6357 162.8625 -3254.0185 -2369.0507 921491.4634 -3254.0185 -2369.0507 ENERGY: 352 22912.9247 19180.1283 5672.7329 182.2243 -336794.7860 22708.6919 0.0000 0.0000 43795.3995 -222342.6843 159.3156 -266138.0838 -222059.3899 159.3156 -3190.0136 -2394.0290 921491.4634 -3190.0136 -2394.0290 ENERGY: 353 21825.9775 19344.0939 5676.6445 182.1014 -336147.6554 22699.4232 0.0000 0.0000 44043.1857 -222376.2293 160.2170 -266419.4149 -222047.6764 160.2170 -2709.1542 -2407.4664 921491.4634 -2709.1542 -2407.4664 ENERGY: 354 19814.0383 19544.5094 5682.7360 181.9868 -335375.1829 22676.8666 0.0000 0.0000 44983.0757 -222491.9701 163.6361 -267475.0458 -222046.2244 163.6361 -2040.9900 -2415.4742 921491.4634 -2040.9900 -2415.4742 ENERGY: 355 18879.8419 19773.7511 5689.2466 181.9196 -334823.9963 22664.4420 0.0000 0.0000 45120.2679 -222514.5272 164.1351 -267634.7951 -222044.8384 164.1351 -1600.3171 -2424.6827 921491.4634 -1600.3171 -2424.6827 ENERGY: 356 19622.4371 20015.8111 5694.4280 181.9402 -334758.7697 22674.4078 0.0000 0.0000 44153.0887 -222416.6567 160.6168 -266569.7453 -222053.0963 160.6168 -1622.0265 -2446.8266 921491.4634 -1622.0265 -2446.8266 ENERGY: 357 20687.2712 20255.1057 5697.1708 182.0215 -335288.0649 22700.2948 0.0000 0.0000 43438.0179 -222328.1832 158.0156 -265766.2010 -222042.2331 158.0156 -2061.3608 -2486.6663 921491.4634 -2061.3608 -2486.6663 ENERGY: 358 20785.4067 20424.8430 5696.9833 182.1295 -336225.9480 22730.2417 0.0000 0.0000 44019.5822 -222386.7617 160.1311 -266406.3438 -222043.9946 160.1311 -2636.8580 -2541.3593 921491.4634 -2636.8580 -2541.3593 ENERGY: 359 20493.6442 20484.4984 5694.4425 182.1894 -337270.5927 22762.0666 0.0000 0.0000 45152.8977 -222500.8541 164.2538 -267653.7517 -222046.1002 164.2538 -3161.2176 -2593.4281 921491.4634 -3161.2176 -2593.4281 TIMING: 360 CPU: 170.14, 0.459877/step Wall: 170.14, 0.459877/step, 0.0178841 hours remaining, 3222.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 21112.5811 20418.0333 5690.9152 182.1442 -338077.5501 22797.1676 0.0000 0.0000 45362.4567 -222514.2522 165.0161 -267876.7089 -222065.3874 165.0161 -3505.9500 -2622.8571 921491.4634 -3505.9500 -2622.8571 ENERGY: 361 22462.8272 20259.6925 5688.3192 181.9496 -338397.1517 22827.2219 0.0000 0.0000 44580.8519 -222396.2895 162.1729 -266977.1414 -222052.4538 162.1729 -3542.5440 -2618.5018 921491.4634 -3542.5440 -2618.5018 ENERGY: 362 22808.6000 20031.2788 5688.3204 181.6678 -338079.7603 22835.7524 0.0000 0.0000 44200.9548 -222333.1859 160.7909 -266534.1408 -222051.2755 160.7909 -3087.0695 -2583.1905 921491.4634 -3087.0695 -2583.1905 ENERGY: 363 21303.6022 19794.1186 5692.1162 181.3427 -337235.0080 22818.0650 0.0000 0.0000 45033.6620 -222412.1012 163.8201 -267445.7632 -222049.5298 163.8201 -2242.6818 -2529.7063 921491.4634 -2242.6818 -2529.7063 ENERGY: 364 19323.8978 19612.6012 5699.8913 181.0103 -336175.1991 22790.5191 0.0000 0.0000 46034.3481 -222532.9312 167.4603 -268567.2793 -222068.5917 167.4603 -1420.0427 -2476.3756 921491.4634 -1420.0427 -2476.3756 ENERGY: 365 18830.5840 19548.3418 5710.7559 180.6857 -335316.0960 22775.7829 0.0000 0.0000 45760.0882 -222509.8576 166.4626 -268269.9458 -222057.4402 166.4626 -1100.2608 -2433.4822 921491.4634 -1100.2608 -2433.4822 ENERGY: 366 19854.2637 19578.5646 5722.5903 180.3919 -334923.1919 22780.3500 0.0000 0.0000 44422.2467 -222384.7848 161.5959 -266807.0315 -222057.2776 161.5959 -1392.6926 -2417.6863 921491.4634 -1392.6926 -2417.6863 ENERGY: 367 20741.0595 19662.8831 5732.9484 180.1165 -335098.3148 22794.3492 0.0000 0.0000 43662.6180 -222324.3400 158.8326 -265986.9579 -222058.3712 158.8326 -2104.1273 -2437.9268 921491.4634 -2104.1273 -2437.9268 ENERGY: 368 20561.5938 19748.2117 5739.6691 179.8275 -335728.0864 22808.6650 0.0000 0.0000 44272.8400 -222417.2792 161.0524 -266690.1192 -222068.2911 161.0524 -2928.4884 -2487.3069 921491.4634 -2928.4884 -2487.3069 ENERGY: 369 20346.9678 19812.6204 5741.6370 179.5048 -336580.3298 22825.3357 0.0000 0.0000 45155.6303 -222518.6339 164.2638 -267674.2641 -222061.0999 164.2638 -3666.9888 -2542.4572 921491.4634 -3666.9888 -2542.4572 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 21302.3704 19815.7283 5738.6028 179.1429 -337296.0546 22846.3047 0.0000 0.0000 44920.4940 -222493.4115 163.4084 -267413.9055 -222062.2624 163.4084 -4081.4432 -2576.8188 921491.4634 -4081.4432 -2576.8188 ENERGY: 371 22799.2768 19758.4809 5731.5881 178.8004 -337606.4362 22861.3508 0.0000 0.0000 43904.8959 -222372.0432 159.7139 -266276.9391 -222061.9337 159.7139 -3956.1477 -2578.2816 921491.4634 -3956.1477 -2578.2816 ENERGY: 372 22964.3596 19665.2852 5722.4284 178.5955 -337391.7867 22854.0834 0.0000 0.0000 43672.6552 -222334.3793 158.8691 -266007.0346 -222060.3197 158.8691 -3189.3382 -2552.6174 921491.4634 -3189.3382 -2552.6174 ENERGY: 373 21253.1600 19603.3419 5713.4759 178.7080 -336784.3111 22822.4878 0.0000 0.0000 44782.9946 -222430.1430 162.9082 -267213.1375 -222050.3115 162.9082 -2037.0651 -2511.6657 921491.4634 -2037.0651 -2511.6657 ENERGY: 374 19285.9368 19613.0722 5706.5680 179.1985 -336019.1233 22785.5045 0.0000 0.0000 45912.3275 -222536.5157 167.0164 -268448.8432 -222048.2691 167.0164 -983.4309 -2469.0311 921491.4634 -983.4309 -2469.0311 ENERGY: 375 18893.7029 19735.2395 5703.0316 180.0533 -335443.7684 22766.6830 0.0000 0.0000 45660.9719 -222504.0862 166.1021 -268165.0581 -222047.0945 166.1021 -539.4863 -2439.8662 921491.4634 -539.4863 -2439.8662 ENERGY: 376 19884.0272 19962.1764 5703.2011 181.1433 -335321.8626 22772.8697 0.0000 0.0000 44434.3275 -222384.1174 161.6399 -266818.4449 -222050.5528 161.6399 -874.6223 -2439.6903 921491.4634 -874.6223 -2439.6903 ENERGY: 377 20646.4608 20251.1592 5706.5522 182.3248 -335763.5794 22794.3770 0.0000 0.0000 43848.2753 -222334.4301 159.5080 -266182.7054 -222041.4011 159.5080 -1819.5857 -2472.4986 921491.4634 -1819.5857 -2472.4986 ENERGY: 378 20473.8101 20495.6593 5711.4639 183.2952 -336584.2270 22821.5833 0.0000 0.0000 44474.7533 -222423.6619 161.7869 -266898.4152 -222044.3966 161.7869 -2972.9872 -2523.3499 921491.4634 -2972.9872 -2523.3499 ENERGY: 379 20419.4577 20623.8790 5716.2160 183.8420 -337495.6086 22854.5149 0.0000 0.0000 45185.6410 -222512.0580 164.3729 -267697.6991 -222047.0127 164.3729 -3997.4170 -2563.3072 921491.4634 -3997.4170 -2563.3072 TIMING: 380 CPU: 179.33, 0.459496/step Wall: 179.33, 0.459496/step, 0.0153165 hours remaining, 3222.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 21458.1129 20605.4118 5719.3306 183.8284 -338176.3444 22892.6525 0.0000 0.0000 44833.7900 -222483.2182 163.0930 -267317.0081 -222063.6480 163.0930 -4580.2700 -2564.2101 921491.4634 -4580.2700 -2564.2101 ENERGY: 381 22824.3124 20467.0309 5720.1164 183.2929 -338395.2403 22923.6565 0.0000 0.0000 43906.3003 -222370.5309 159.7191 -266276.8312 -222053.0347 159.7191 -4470.7194 -2514.6121 921491.4634 -4470.7194 -2514.6121 ENERGY: 382 22844.1903 20220.4984 5718.3197 182.2157 -338010.6525 22930.5468 0.0000 0.0000 43766.5295 -222348.3519 159.2106 -266114.8815 -222051.0363 159.2106 -3524.7149 -2418.5489 921491.4634 -3524.7149 -2418.5489 ENERGY: 383 21263.6995 19910.9243 5714.6670 180.7420 -337128.0219 22911.2840 0.0000 0.0000 44707.9439 -222438.7611 162.6352 -267146.7050 -222048.1880 162.6352 -2023.0804 -2294.0132 921491.4634 -2023.0804 -2294.0132 ENERGY: 384 19625.4116 19596.0350 5710.5350 179.0647 -336052.0478 22884.2529 0.0000 0.0000 45539.1829 -222517.5658 165.6590 -268056.7486 -222062.0926 165.6590 -569.2383 -2166.9359 921491.4634 -569.2383 -2166.9359 ENERGY: 385 19327.8182 19356.8908 5707.7752 177.4354 -335210.6393 22871.6138 0.0000 0.0000 45299.7170 -222469.3890 164.7879 -267769.1059 -222051.0993 164.7879 215.3511 -2064.3638 921491.4634 215.3511 -2064.3638 ENERGY: 386 19981.2273 19220.9460 5707.6638 175.9385 -334865.1810 22880.7952 0.0000 0.0000 44519.8586 -222378.7516 161.9510 -266898.6102 -222051.0437 161.9510 122.6667 -2011.2429 921491.4634 122.6667 -2011.2429 ENERGY: 387 20367.2861 19202.4840 5710.9355 174.6759 -335109.8718 22905.2738 0.0000 0.0000 44377.1815 -222372.0349 161.4320 -266749.2165 -222053.0050 161.4320 -738.9587 -2019.1690 921491.4634 -738.9587 -2019.1690 ENERGY: 388 20282.3988 19280.0164 5717.2935 173.7038 -335824.1510 22938.2894 0.0000 0.0000 44972.7760 -222459.6731 163.5986 -267432.4490 -222067.4817 163.5986 -2063.8555 -2076.2823 921491.4634 -2063.8555 -2076.2823 ENERGY: 389 20685.9713 19431.2562 5725.6291 173.0778 -336772.2795 22978.5913 0.0000 0.0000 45279.3793 -222498.3745 164.7139 -267777.7538 -222059.2965 164.7139 -3501.7340 -2158.1994 921491.4634 -3501.7340 -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 21929.5049 19598.7447 5733.9032 172.7580 -337596.2505 23021.3356 0.0000 0.0000 44698.9839 -222441.0202 162.6026 -267140.0041 -222061.4795 162.6026 -4540.4923 -2229.7777 921491.4634 -4540.4923 -2229.7777 ENERGY: 391 22937.3141 19764.3496 5740.3108 172.7562 -338017.7271 23051.7293 0.0000 0.0000 43987.0074 -222364.2597 160.0126 -266351.2672 -222061.6921 160.0126 -4746.5207 -2270.9351 921491.4634 -4746.5207 -2270.9351 ENERGY: 392 22488.0359 19924.0530 5743.6080 173.0775 -337898.4682 23055.0066 0.0000 0.0000 44125.3369 -222389.3503 160.5158 -266514.6873 -222067.3167 160.5158 -3965.0289 -2276.9605 921491.4634 -3965.0289 -2276.9605 ENERGY: 393 20924.3598 20087.8869 5743.5041 173.6901 -337346.1124 23032.5719 0.0000 0.0000 44913.3819 -222470.7177 163.3825 -267384.0996 -222058.1708 163.3825 -2525.7430 -2257.0113 921491.4634 -2525.7430 -2257.0113 ENERGY: 394 19713.0847 20210.4904 5740.1181 174.4904 -336587.4364 23002.1136 0.0000 0.0000 45247.1174 -222500.0218 164.5966 -267747.1393 -222054.8627 164.5966 -988.4123 -2227.7236 921491.4634 -988.4123 -2227.7236 ENERGY: 395 19644.4019 20265.5068 5734.3763 175.3161 -335972.1479 22982.1012 0.0000 0.0000 44739.8941 -222430.5514 162.7514 -267170.4455 -222052.2372 162.7514 57.9316 -2215.1751 921491.4634 57.9316 -2215.1751 ENERGY: 396 20000.9210 20248.4506 5727.6303 175.9620 -335765.9667 22978.8830 0.0000 0.0000 44270.3056 -222363.8142 161.0432 -266634.1198 -222050.8949 161.0432 285.8959 -2246.0852 921491.4634 285.8959 -2246.0852 ENERGY: 397 19906.7785 20200.7710 5721.4919 176.2273 -336102.8172 22990.0366 0.0000 0.0000 44712.8678 -222394.6441 162.6531 -267107.5119 -222042.6599 162.6531 -376.0867 -2327.2105 921491.4634 -376.0867 -2327.2105 ENERGY: 398 19692.8117 20133.3590 5716.9814 176.0456 -336812.3374 23014.0576 0.0000 0.0000 45592.7324 -222486.3496 165.8538 -268079.0820 -222045.7222 165.8538 -1710.2240 -2443.6968 921491.4634 -1710.2240 -2443.6968 ENERGY: 399 20395.5107 20061.2889 5714.6368 175.4775 -337634.0277 23050.4577 0.0000 0.0000 45731.2030 -222505.4531 166.3575 -268236.6562 -222049.1603 166.3575 -3349.4394 -2564.3623 921491.4634 -3349.4394 -2564.3623 LDB: ============= START OF LOAD BALANCING ============== 191.413 LDB: Largest compute 230 load 0.523781 is 1.1% of average load 45.572127 LDB: Average compute 0.063841 is 0.1% of average load 45.572127 LDB: TIME 191.415 LOAD: AVG 45.5721 MAX 45.991 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.02 MB LDB: TIME 191.415 LOAD: AVG 45.5721 MAX 45.991 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3222.02 MB LDB: TIME 191.415 LOAD: AVG 45.5721 MAX 45.991 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3222.02 MB LDB: ============== END OF LOAD BALANCING =============== 191.416 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 191.417 Info: Benchmark time: 4 CPUs 0.459854 s/step 5.32238 days/ns 3222.02 MB memory TIMING: 400 CPU: 188.524, 0.459712/step Wall: 188.524, 0.459712/step, 0.0127698 hours remaining, 3222.019531 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 21983.9554 19981.4880 5714.2278 174.7230 -338264.6717 23090.3518 0.0000 0.0000 44890.2687 -222429.6570 163.2985 -267319.9257 -222060.6830 163.2985 -4748.6078 -2657.0001 921491.4634 -4748.6078 -2657.0001 ENERGY: 401 23053.7070 19909.1475 5715.0562 174.0724 -338477.1012 23114.9557 0.0000 0.0000 44157.6682 -222352.4943 160.6335 -266510.1625 -222050.1989 160.6335 -5384.8816 -2700.1796 921491.4634 -5384.8816 -2700.1796 ENERGY: 402 22444.0480 19835.9106 5715.8942 173.8391 -338107.6277 23109.6368 0.0000 0.0000 44436.8100 -222391.4889 161.6489 -266828.2989 -222049.2225 161.6489 -4939.3797 -2681.7027 921491.4634 -4939.3797 -2681.7027 ENERGY: 403 20784.9697 19778.4825 5715.7218 174.2695 -337239.9775 23077.8393 0.0000 0.0000 45225.5963 -222483.0983 164.5183 -267708.6947 -222046.6853 164.5183 -3613.5982 -2605.7431 921491.4634 -3613.5982 -2605.7431 ENERGY: 404 19687.5955 19735.4026 5713.8114 175.5084 -336169.1134 23038.2890 0.0000 0.0000 45313.8395 -222504.6669 164.8393 -267818.5064 -222060.2371 164.8393 -1967.0752 -2494.0442 921491.4634 -1967.0752 -2494.0442 ENERGY: 405 19798.8802 19696.7723 5710.0281 177.6162 -335317.9341 23008.3938 0.0000 0.0000 44511.4439 -222414.7997 161.9204 -266926.2436 -222047.5589 161.9204 -627.4753 -2380.7866 921491.4634 -627.4753 -2380.7866 ENERGY: 406 20210.3504 19614.0442 5704.4965 180.4779 -334953.8229 22994.4753 0.0000 0.0000 43902.7666 -222347.2121 159.7062 -266249.9787 -222046.2404 159.7062 66.0349 -2300.4798 921491.4634 66.0349 -2300.4798 ENERGY: 407 20044.4889 19493.9064 5698.1032 183.8794 -335181.5224 22996.8151 0.0000 0.0000 44376.0635 -222388.2659 161.4279 -266764.3294 -222047.0770 161.4279 -41.3222 -2272.9972 921491.4634 -41.3222 -2272.9972 ENERGY: 408 19735.8471 19387.6644 5692.2152 187.5226 -335902.8208 23017.8164 0.0000 0.0000 45394.4120 -222487.3431 165.1324 -267881.7551 -222063.5311 165.1324 -920.8283 -2294.1558 921491.4634 -920.8283 -2294.1558 ENERGY: 409 20350.1187 19376.4608 5688.4775 191.1593 -336896.6836 23057.9913 0.0000 0.0000 45733.6058 -222498.8702 166.3663 -268232.4761 -222051.6703 166.3663 -2367.4920 -2346.9327 921491.4634 -2367.4920 -2346.9327 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 21850.5208 19470.1803 5687.6650 194.4179 -337813.1835 23106.2019 0.0000 0.0000 45077.0717 -222427.1259 163.9780 -267504.1976 -222054.6426 163.9780 -3838.6212 -2402.0242 921491.4634 -3838.6212 -2402.0242 ENERGY: 411 22931.8000 19651.0976 5689.8741 197.0388 -338354.2235 23140.9037 0.0000 0.0000 44380.5349 -222362.9745 161.4442 -266743.5094 -222056.2113 161.4442 -4745.1592 -2436.8803 921491.4634 -4745.1592 -2436.8803 ENERGY: 412 22535.8952 19878.8220 5694.3234 198.8205 -338356.4967 23146.2927 0.0000 0.0000 44499.5085 -222402.8343 161.8770 -266902.3429 -222068.4599 161.8770 -4717.2142 -2436.3030 921491.4634 -4717.2142 -2436.3030 ENERGY: 413 21130.1420 20138.5247 5699.9334 199.7191 -337872.5312 23125.1107 0.0000 0.0000 45113.2142 -222465.8870 164.1095 -267579.1012 -222055.3454 164.1095 -3850.6273 -2398.9551 921491.4634 -3850.6273 -2398.9551 ENERGY: 414 19987.3858 20381.5504 5705.1135 199.5118 -337122.7791 23094.4549 0.0000 0.0000 45271.6528 -222483.1098 164.6858 -267754.7626 -222052.1624 164.6858 -2501.3245 -2333.9466 921491.4634 -2501.3245 -2333.9466 ENERGY: 415 19745.2666 20572.1256 5708.7452 198.1487 -336456.1965 23071.1983 0.0000 0.0000 44733.2275 -222427.4846 162.7272 -267160.7121 -222049.0347 162.7272 -1174.6456 -2266.5617 921491.4634 -1174.6456 -2266.5617 ENERGY: 416 19942.3169 20661.9893 5710.0857 195.6953 -336157.5850 23063.1707 0.0000 0.0000 44200.2851 -222384.0420 160.7885 -266584.3270 -222052.9643 160.7885 -282.7616 -2224.6898 921491.4634 -282.7616 -2224.6898 ENERGY: 417 20031.3750 20631.3206 5709.0494 192.4696 -336373.1062 23072.1090 0.0000 0.0000 44338.4617 -222398.3208 161.2911 -266736.7825 -222044.6992 161.2911 -112.4555 -2227.1701 921491.4634 -112.4555 -2227.1701 ENERGY: 418 20154.6649 20457.0906 5705.5848 188.6536 -336970.7853 23098.6718 0.0000 0.0000 44915.1419 -222450.9777 163.3889 -267366.1196 -222046.7091 163.3889 -671.8547 -2269.9923 921491.4634 -671.8547 -2269.9923 ENERGY: 419 20790.7630 20185.5520 5700.4811 184.6054 -337717.8742 23139.8015 0.0000 0.0000 45250.3099 -222466.3612 164.6082 -267716.6710 -222049.5949 164.6082 -1783.9422 -2336.6466 921491.4634 -1783.9422 -2336.6466 TIMING: 420 CPU: 197.687, 0.458103/step Wall: 197.687, 0.458103/step, 0.0101801 hours remaining, 3222.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 21812.8757 19887.3907 5695.0415 180.6770 -338321.5499 23183.0566 0.0000 0.0000 45121.9777 -222440.5306 164.1414 -267562.5082 -222061.1149 164.1414 -3051.6030 -2402.9275 921491.4634 -3051.6030 -2402.9275 ENERGY: 421 22491.6104 19639.6133 5690.9238 177.2518 -338550.3523 23210.1376 0.0000 0.0000 44931.8960 -222408.9194 163.4499 -267340.8154 -222052.6020 163.4499 -4041.3727 -2452.8638 921491.4634 -4041.3727 -2452.8638 ENERGY: 422 22275.7614 19449.5347 5688.9977 174.4058 -338225.0304 23208.5468 0.0000 0.0000 45004.7081 -222423.0759 163.7148 -267427.7840 -222052.8451 163.7148 -4363.1154 -2465.6375 921491.4634 -4363.1154 -2465.6375 ENERGY: 423 21418.8988 19324.4272 5689.6737 172.2145 -337416.8947 23180.6032 0.0000 0.0000 45183.9709 -222447.1064 164.3669 -267631.0773 -222051.5234 164.3669 -3955.8310 -2434.9308 921491.4634 -3955.8310 -2434.9308 ENERGY: 424 20531.3311 19270.7816 5692.6543 170.6563 -336406.2755 23140.4638 0.0000 0.0000 45151.0453 -222449.3431 164.2471 -267600.3884 -222060.4128 164.2471 -3030.1612 -2370.2036 921491.4634 -3030.1612 -2370.2036 ENERGY: 425 19942.3361 19314.5610 5697.3263 169.6876 -335607.5197 23103.7912 0.0000 0.0000 44956.0477 -222423.7698 163.5377 -267379.8175 -222050.7963 163.5377 -1980.9657 -2297.0092 921491.4634 -1980.9657 -2297.0092 ENERGY: 426 19603.3346 19432.3072 5702.4947 169.0990 -335270.6867 23080.2884 0.0000 0.0000 44862.7381 -222420.4247 163.1983 -267283.1627 -222049.1090 163.1983 -1125.8054 -2237.7217 921491.4634 -1125.8054 -2237.7217 ENERGY: 427 19598.5316 19595.2901 5707.1505 168.7509 -335498.4309 23074.4998 0.0000 0.0000 44915.2769 -222438.9310 163.3894 -267354.2080 -222048.7338 163.3894 -741.9012 -2207.6357 921491.4634 -741.9012 -2207.6357 ENERGY: 428 20140.4228 19760.4173 5710.4629 168.5259 -336199.9841 23087.7668 0.0000 0.0000 44884.2588 -222448.1296 163.2766 -267332.3884 -222058.0549 163.2766 -935.5734 -2206.9586 921491.4634 -935.5734 -2206.9586 ENERGY: 429 21147.3675 19912.0621 5712.1358 168.3557 -337181.5893 23116.4511 0.0000 0.0000 44706.5238 -222418.6934 162.6300 -267125.2172 -222045.4881 162.6300 -1630.8086 -2233.4564 921491.4634 -1630.8086 -2233.4564 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 22013.9869 20024.3739 5712.1700 168.1897 -338096.9190 23149.4484 0.0000 0.0000 44626.3095 -222402.4406 162.3382 -267028.7501 -222047.3915 162.3382 -2472.2457 -2268.0467 921491.4634 -2472.2457 -2268.0467 ENERGY: 431 22204.1019 20111.4153 5711.2600 168.0704 -338644.7630 23172.3795 0.0000 0.0000 44858.4627 -222419.0732 163.1828 -267277.5359 -222048.7169 163.1828 -3116.2806 -2293.5593 921491.4634 -3116.2806 -2293.5593 ENERGY: 432 21768.3703 20188.6723 5710.3547 168.1086 -338651.2088 23176.0837 0.0000 0.0000 45177.9906 -222461.6286 164.3451 -267639.6192 -222065.9059 164.3451 -3350.2744 -2296.1500 921491.4634 -3350.2744 -2296.1500 ENERGY: 433 21200.9073 20275.9662 5710.3763 168.4633 -338164.0624 23162.2902 0.0000 0.0000 45192.9279 -222453.1312 164.3995 -267646.0591 -222052.5983 164.3995 -3187.3736 -2272.1278 921491.4634 -3187.3736 -2272.1278 ENERGY: 434 20730.3413 20338.1497 5711.6061 169.3247 -337394.2690 23140.7727 0.0000 0.0000 44883.0993 -222420.9752 163.2724 -267304.0746 -222051.1463 163.2724 -2694.3111 -2227.7887 921491.4634 -2694.3111 -2227.7887 ENERGY: 435 20235.2201 20362.4013 5714.0003 170.8455 -336680.6541 23123.4089 0.0000 0.0000 44675.9835 -222398.7945 162.5189 -267074.7781 -222049.5890 162.5189 -2061.3586 -2179.8953 921491.4634 -2061.3586 -2179.8953 ENERGY: 436 19670.9243 20349.9979 5717.2346 173.0864 -336303.8796 23119.9070 0.0000 0.0000 44847.0979 -222425.6316 163.1414 -267272.7295 -222059.6958 163.1414 -1520.6599 -2145.1617 921491.4634 -1520.6599 -2145.1617 ENERGY: 437 19434.5518 20329.5090 5720.9894 175.9827 -336411.9769 23136.3860 0.0000 0.0000 45159.2682 -222455.2899 164.2770 -267614.5581 -222050.7501 164.2770 -1319.1170 -2134.4849 921491.4634 -1319.1170 -2134.4849 ENERGY: 438 19935.1533 20278.6094 5724.6884 179.3848 -336899.4561 23173.5512 0.0000 0.0000 45148.1318 -222459.9372 164.2365 -267608.0690 -222051.5667 164.2365 -1493.0941 -2145.0881 921491.4634 -1493.0941 -2145.0881 ENERGY: 439 21052.7406 20184.4295 5727.7929 183.0561 -337561.7704 23224.7475 0.0000 0.0000 44760.8208 -222428.1831 162.8276 -267189.0039 -222052.7964 162.8276 -1936.1987 -2169.8747 921491.4634 -1936.1987 -2169.8747 TIMING: 440 CPU: 206.849, 0.45811/step Wall: 206.849, 0.45811/step, 0.00763517 hours remaining, 3222.019531 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 22071.5681 20036.2370 5729.7527 186.7201 -338123.1791 23276.2479 0.0000 0.0000 44417.5457 -222405.1075 161.5788 -266822.6533 -222059.4769 161.5788 -2408.4611 -2197.9671 921491.4634 -2408.4611 -2197.9671 ENERGY: 441 22355.5484 19860.0408 5730.3488 190.1145 -338361.1702 23313.2039 0.0000 0.0000 44502.6962 -222409.2175 161.8886 -266911.9137 -222050.0856 161.8886 -2716.1026 -2221.5313 921491.4634 -2716.1026 -2221.5313 ENERGY: 442 21853.6118 19664.5349 5729.4855 192.9411 -338090.1521 23327.1562 0.0000 0.0000 44880.6316 -222441.7910 163.2634 -267322.4226 -222049.7751 163.2634 -2710.5576 -2229.0696 921491.4634 -2710.5576 -2229.0696 ENERGY: 443 21064.3317 19487.0723 5727.6165 194.9329 -337369.3139 23320.0152 0.0000 0.0000 45118.1103 -222457.2350 164.1273 -267575.3453 -222048.5992 164.1273 -2448.1649 -2220.3531 921491.4634 -2448.1649 -2220.3531 ENERGY: 444 20449.3364 19357.2691 5725.4095 195.8735 -336464.1916 23301.5271 0.0000 0.0000 44987.7174 -222447.0587 163.6530 -267434.7761 -222057.9797 163.6530 -2090.2102 -2206.4400 921491.4634 -2090.2102 -2206.4400 ENERGY: 445 20125.5608 19307.2518 5723.6513 195.6942 -335759.3909 23283.8133 0.0000 0.0000 44708.7153 -222414.7041 162.6380 -267123.4194 -222046.5427 162.6380 -1846.9629 -2201.6927 921491.4634 -1846.9629 -2201.6927 ENERGY: 446 19947.6806 19324.9006 5722.5430 194.3235 -335494.5704 23276.0446 0.0000 0.0000 44620.2943 -222408.7838 162.3164 -267029.0781 -222046.1619 162.3164 -1800.7520 -2216.7295 921491.4634 -1800.7520 -2216.7295 ENERGY: 447 19914.2850 19416.0210 5722.2107 191.8641 -335769.4395 23282.7453 0.0000 0.0000 44816.5085 -222425.8049 163.0301 -267242.3133 -222046.8342 163.0301 -1993.3114 -2253.0604 921491.4634 -1993.3114 -2253.0604 ENERGY: 448 20187.5923 19583.6799 5722.5765 188.5554 -336503.1795 23303.8899 0.0000 0.0000 45065.6672 -222451.2184 163.9365 -267516.8856 -222059.3480 163.9365 -2372.1879 -2303.7899 921491.4634 -2372.1879 -2303.7899 ENERGY: 449 20877.4058 19832.6984 5723.5713 184.8596 -337500.9066 23334.5918 0.0000 0.0000 45101.1678 -222446.6119 164.0657 -267547.7796 -222047.7099 164.0657 -2827.1080 -2356.1408 921491.4634 -2827.1080 -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 21754.4850 20108.1297 5724.4776 181.0898 -338419.3243 23364.6238 0.0000 0.0000 44854.3098 -222432.2086 163.1677 -267286.5184 -222048.7860 163.1677 -3116.6755 -2394.3897 921491.4634 -3116.6755 -2394.3897 ENERGY: 451 22355.5899 20357.7252 5724.7144 177.6517 -338952.0902 23381.8002 0.0000 0.0000 44542.6988 -222411.9100 162.0341 -266954.6088 -222048.8245 162.0341 -3074.2533 -2405.7798 921491.4634 -3074.2533 -2405.7798 ENERGY: 452 22246.2015 20536.0131 5723.8953 174.8859 -338927.1535 23378.0939 0.0000 0.0000 44452.9196 -222415.1442 161.7075 -266868.0637 -222059.6373 161.7075 -2659.9607 -2384.7570 921491.4634 -2659.9607 -2384.7570 ENERGY: 453 21399.8728 20641.1308 5722.2879 173.1350 -338392.7932 23354.5903 0.0000 0.0000 44683.7032 -222418.0732 162.5470 -267101.7765 -222043.5374 162.5470 -2048.3341 -2342.4670 921491.4634 -2048.3341 -2342.4670 ENERGY: 454 20248.3382 20654.1371 5720.2218 172.3637 -337567.1414 23320.6897 0.0000 0.0000 45008.1465 -222443.2444 163.7273 -267451.3909 -222041.8394 163.7273 -1453.4582 -2293.1452 921491.4634 -1453.4582 -2293.1452 ENERGY: 455 19486.7907 20584.7118 5718.4844 172.5169 -336790.6453 23290.4019 0.0000 0.0000 45086.5790 -222451.1606 164.0126 -267537.7395 -222040.8572 164.0126 -1151.8827 -2255.8573 921491.4634 -1151.8827 -2255.8573 ENERGY: 456 19493.3722 20440.6798 5717.7556 173.4249 -336350.1073 23274.9627 0.0000 0.0000 44811.4726 -222438.4395 163.0118 -267249.9121 -222055.3485 163.0118 -1305.5006 -2245.5824 921491.4634 -1305.5006 -2245.5824 ENERGY: 457 20047.4931 20251.9432 5718.5580 174.9241 -336395.8162 23277.8271 0.0000 0.0000 44521.8705 -222403.2002 161.9583 -266925.0707 -222049.4132 161.9583 -1906.4166 -2263.5014 921491.4634 -1906.4166 -2263.5014 ENERGY: 458 20585.8436 20019.2721 5720.7061 176.6081 -336835.0956 23294.7169 0.0000 0.0000 44632.7889 -222405.1599 162.3618 -267037.9488 -222051.2822 162.3618 -2684.6988 -2301.0428 921491.4634 -2684.6988 -2301.0428 ENERGY: 459 20903.4944 19784.9688 5724.0022 178.1985 -337468.1641 23318.6980 0.0000 0.0000 45113.9370 -222444.8652 164.1121 -267558.8022 -222053.1411 164.1121 -3350.5832 -2341.5797 921491.4634 -3350.5832 -2341.5797 TIMING: 460 CPU: 216.006, 0.457862/step Wall: 216.006, 0.457862/step, 0.00508735 hours remaining, 3222.019531 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 21262.6136 19597.9063 5728.0972 179.4910 -338014.3765 23341.7998 0.0000 0.0000 45423.8569 -222480.6116 165.2395 -267904.4686 -222064.6836 165.2395 -3669.8201 -2365.2413 921491.4634 -3669.8201 -2365.2413 ENERGY: 461 21862.8762 19507.1076 5732.5753 180.4333 -338251.6215 23355.3932 0.0000 0.0000 45154.6140 -222458.6219 164.2601 -267613.2359 -222058.0507 164.2601 -3556.1666 -2361.1801 921491.4634 -3556.1666 -2361.1801 ENERGY: 462 22264.2258 19487.8111 5736.4823 180.9531 -337988.7170 23351.1083 0.0000 0.0000 44559.9290 -222408.2074 162.0968 -266968.1364 -222056.7214 162.0968 -2954.8201 -2323.4252 921491.4634 -2954.8201 -2323.4252 ENERGY: 463 21821.1795 19513.9018 5738.9361 181.1160 -337284.1029 23326.9475 0.0000 0.0000 44313.4568 -222388.5652 161.2002 -266702.0220 -222054.6242 161.2002 -2012.4426 -2264.0779 921491.4634 -2012.4426 -2264.0779 ENERGY: 464 20535.2462 19559.9275 5739.2518 181.0096 -336389.3839 23291.1939 0.0000 0.0000 44654.0266 -222428.7283 162.4391 -267082.7548 -222058.5727 162.4391 -1050.9228 -2205.5268 921491.4634 -1050.9228 -2205.5268 ENERGY: 465 19322.7827 19631.8856 5737.2899 180.7155 -335701.1531 23259.7389 0.0000 0.0000 45094.5688 -222474.1718 164.0416 -267568.7406 -222052.9386 164.0416 -512.3347 -2174.4008 921491.4634 -512.3347 -2174.4008 ENERGY: 466 19088.4511 19708.3581 5733.2107 180.2808 -335443.7721 23245.0602 0.0000 0.0000 45020.7907 -222467.6204 163.7733 -267488.4112 -222052.9783 163.7733 -630.3315 -2182.6710 921491.4634 -630.3315 -2182.6710 ENERGY: 467 19841.8071 19783.1740 5727.6704 179.7757 -335721.0944 23249.4528 0.0000 0.0000 44523.6664 -222415.5480 161.9649 -266939.2144 -222054.3493 161.9649 -1393.6029 -2232.5923 921491.4634 -1393.6029 -2232.5923 ENERGY: 468 20761.8482 19845.4939 5721.5090 179.2779 -336451.5658 23265.8124 0.0000 0.0000 44291.6584 -222385.9662 161.1209 -266677.6246 -222056.3590 161.1209 -2508.6713 -2314.1340 921491.4634 -2508.6713 -2314.1340 ENERGY: 469 21236.3013 19910.2016 5715.6824 178.8504 -337458.3192 23284.3960 0.0000 0.0000 44720.3202 -222412.5672 162.6802 -267132.8874 -222046.0749 162.6802 -3596.7405 -2405.7972 921491.4634 -3596.7405 -2405.7972 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 21411.1728 19972.8929 5710.9491 178.5947 -338383.2497 23297.0671 0.0000 0.0000 45346.4575 -222466.1156 164.9579 -267812.5731 -222047.6088 164.9579 -4259.6994 -2477.6831 921491.4634 -4259.6994 -2477.6831 ENERGY: 471 21732.8677 20054.6829 5707.9627 178.5890 -338913.2441 23297.5083 0.0000 0.0000 45471.3366 -222470.2970 165.4122 -267941.6336 -222047.5358 165.4122 -4290.5683 -2504.3175 921491.4634 -4290.5683 -2504.3175 ENERGY: 472 22081.2363 20161.5546 5707.0091 178.9047 -338870.6760 23279.4490 0.0000 0.0000 45028.5294 -222433.9930 163.8014 -267462.5224 -222059.5059 163.8014 -3659.7361 -2479.9184 921491.4634 -3659.7361 -2479.9184 ENERGY: 473 21866.1365 20289.3420 5707.9843 179.6165 -338307.7185 23240.7362 0.0000 0.0000 44634.5171 -222389.3860 162.3681 -267023.9031 -222043.8540 162.3681 -2556.3617 -2408.1658 921491.4634 -2556.3617 -2408.1658 ENERGY: 474 20842.9705 20372.0980 5710.2161 180.7466 -337438.4548 23189.2347 0.0000 0.0000 44733.2306 -222409.9583 162.7272 -267143.1889 -222041.2620 162.7272 -1295.5526 -2316.2728 921491.4634 -1295.5526 -2316.2728 ENERGY: 475 19674.2081 20371.7668 5712.9876 182.2512 -336604.2310 23142.3817 0.0000 0.0000 45070.2139 -222450.4217 163.9531 -267520.6357 -222039.4531 163.9531 -344.6451 -2232.2126 921491.4634 -344.6451 -2232.2126 ENERGY: 476 19235.7863 20282.0270 5715.7683 184.0125 -336100.0901 23115.8465 0.0000 0.0000 45106.0634 -222460.5862 164.0835 -267566.6495 -222053.6138 164.0835 -92.4051 -2183.0653 921491.4634 -92.4051 -2183.0653 ENERGY: 477 19704.7251 20145.9810 5718.4976 185.9230 -336101.8789 23114.2938 0.0000 0.0000 44812.3208 -222420.1375 163.0149 -267232.4583 -222044.8412 163.0149 -667.4946 -2171.8229 921491.4634 -667.4946 -2171.8229 ENERGY: 478 20493.4777 19974.7636 5721.0254 187.7262 -336537.4036 23131.2458 0.0000 0.0000 44627.0334 -222402.1315 162.3409 -267029.1649 -222047.4107 162.3409 -1807.1604 -2198.7957 921491.4634 -1807.1604 -2198.7957 ENERGY: 479 21125.3056 19793.3956 5723.3295 189.2099 -337215.5839 23156.6770 0.0000 0.0000 44802.1580 -222425.5083 162.9779 -267227.6664 -222050.5460 162.9779 -3089.8515 -2246.7918 921491.4634 -3089.8515 -2246.7918 TIMING: 480 CPU: 225.155, 0.457458/step Wall: 225.155, 0.457458/step, 0.00254143 hours remaining, 3222.019531 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 21624.0325 19623.1966 5725.3111 190.1901 -337854.6789 23181.5116 0.0000 0.0000 45051.6818 -222458.7553 163.8856 -267510.4371 -222064.6212 163.8856 -4077.7327 -2291.4894 921491.4634 -4077.7327 -2291.4894 ENERGY: 481 22092.4854 19510.0435 5727.0953 190.6351 -338199.2485 23196.7956 0.0000 0.0000 45041.3371 -222440.8566 163.8480 -267482.1936 -222052.5268 163.8480 -4466.2396 -2305.6735 921491.4634 -4466.2396 -2305.6735 ENERGY: 482 22186.3470 19466.6796 5728.4964 190.3598 -338044.5424 23192.7471 0.0000 0.0000 44865.8522 -222414.0603 163.2096 -267279.9125 -222051.4115 163.2096 -4059.3101 -2278.0618 921491.4634 -4059.3101 -2278.0618 ENERGY: 483 21553.1416 19511.5746 5729.5660 189.3227 -337426.2192 23165.8737 0.0000 0.0000 44861.8973 -222414.8432 163.1953 -267276.7406 -222048.7675 163.1953 -2964.1726 -2216.4119 921491.4634 -2964.1726 -2216.4119 ENERGY: 484 20460.8927 19631.1939 5730.2465 187.5455 -336590.8888 23126.1348 0.0000 0.0000 45003.6037 -222451.2717 163.7107 -267454.8754 -222059.8741 163.7107 -1565.2426 -2143.1850 921491.4634 -1565.2426 -2143.1850 ENERGY: 485 19688.7722 19800.2990 5730.5256 185.2458 -335902.5868 23092.8467 0.0000 0.0000 44955.5730 -222449.3246 163.5360 -267404.8976 -222045.9606 163.5360 -422.1571 -2086.8736 921491.4634 -422.1571 -2086.8736 ENERGY: 486 19602.5429 19954.8173 5729.7198 182.4662 -335612.3568 23080.3804 0.0000 0.0000 44645.9121 -222416.5181 162.4096 -267062.4303 -222044.6760 162.4096 87.3179 -2070.0983 921491.4634 87.3179 -2070.0983 ENERGY: 487 19881.0927 20072.0209 5727.4348 179.4360 -335846.4480 23091.0540 0.0000 0.0000 44503.3498 -222392.0599 161.8910 -266895.4097 -222045.2407 161.8910 -192.2347 -2106.8841 921491.4634 -192.2347 -2106.8841 ENERGY: 488 20125.2098 20156.1357 5723.5441 176.4338 -336552.5449 23118.8613 0.0000 0.0000 44827.0562 -222425.3041 163.0685 -267252.3603 -222057.1938 163.0685 -1145.7533 -2194.6680 921491.4634 -1145.7533 -2194.6680 ENERGY: 489 20526.8869 20236.4604 5718.5749 173.8639 -337540.4651 23156.7307 0.0000 0.0000 45266.1010 -222461.8473 164.6656 -267727.9483 -222045.6086 164.6656 -2511.2403 -2316.7066 921491.4634 -2511.2403 -2316.7066 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 21410.7487 20292.9017 5712.8912 171.8438 -338458.1357 23196.4875 0.0000 0.0000 45213.5634 -222459.6994 164.4745 -267673.2628 -222048.2208 164.4745 -3823.4037 -2437.4154 921491.4634 -3823.4037 -2437.4154 ENERGY: 491 22430.4640 20312.1356 5707.3795 170.5404 -338984.5791 23226.0935 0.0000 0.0000 44733.0092 -222404.9568 162.7264 -267137.9661 -222049.4638 162.7264 -4629.6933 -2524.6214 921491.4634 -4629.6933 -2524.6214 ENERGY: 492 22612.9549 20289.6807 5702.9944 170.0207 -338937.5815 23232.7204 0.0000 0.0000 44542.1953 -222387.0150 162.0323 -266929.2103 -222060.3860 162.0323 -4606.8524 -2557.4729 921491.4634 -4606.8524 -2557.4729 ENERGY: 493 21558.2189 20260.7372 5700.7779 170.3200 -338358.0634 23214.0536 0.0000 0.0000 45033.8232 -222420.1326 163.8207 -267453.9558 -222046.5900 163.8207 -3796.3820 -2540.0996 921491.4634 -3796.3820 -2540.0996 ENERGY: 494 20068.3367 20225.0260 5700.9806 171.2193 -337454.3838 23183.0795 0.0000 0.0000 45622.2479 -222483.4939 165.9612 -268105.7418 -222044.0867 165.9612 -2500.8994 -2482.1068 921491.4634 -2500.8994 -2482.1068 ENERGY: 495 19383.2464 20186.8301 5703.5926 172.5416 -336566.9890 23159.4625 0.0000 0.0000 45484.1233 -222477.1925 165.4587 -267961.3158 -222041.5563 165.4587 -1249.6839 -2407.3055 921491.4634 -1249.6839 -2407.3055 ENERGY: 496 19722.4836 20130.6474 5708.0350 174.0933 -335998.7156 23154.2636 0.0000 0.0000 44699.5269 -222409.6657 162.6046 -267109.1926 -222049.0667 162.6046 -478.8997 -2343.4749 921491.4634 -478.8997 -2343.4749 ENERGY: 497 20212.6670 20059.9179 5713.4613 175.7242 -335952.5041 23166.3546 0.0000 0.0000 44261.0285 -222363.3507 161.0095 -266624.3792 -222042.7497 161.0095 -421.0231 -2316.7926 921491.4634 -421.0231 -2316.7926 ENERGY: 498 20182.0164 19957.1220 5718.5597 177.2604 -336366.4931 23189.3586 0.0000 0.0000 44728.2530 -222413.9230 162.7091 -267142.1761 -222044.5217 162.7091 -993.4676 -2331.6470 921491.4634 -993.4676 -2331.6470 ENERGY: 499 20158.0674 19847.7314 5722.4090 178.6361 -337058.4821 23219.2405 0.0000 0.0000 45439.2641 -222493.1336 165.2956 -267932.3977 -222047.2059 165.2956 -2020.8683 -2376.3388 921491.4634 -2020.8683 -2376.3388 Info: Benchmark time: 4 CPUs 0.457077 s/step 5.29024 days/ns 3222.02 MB memory TIMING: 500 CPU: 234.232, 0.453857/step Wall: 234.232, 0.453857/step, 0 hours remaining, 3222.019531 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 20974.8932 19756.6589 5724.4523 179.8271 -337741.4193 23251.1010 0.0000 0.0000 45359.0774 -222495.4092 165.0039 -267854.4867 -222061.0910 165.0039 -3197.5165 -2425.4141 921491.4634 -3197.5165 -2425.4141 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500 WRITING COORDINATES TO OUTPUT FILE AT STEP 500 The last position output (seq=-2) takes 0.002 seconds, 3227.469 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 The last velocity output (seq=-2) takes 0.002 seconds, 3227.469 MB of memory in use ==================================================== WallClock: 238.011047 CPUTime: 238.011047 Memory: 3227.468750 MB [Partition 0][Node 0] End of program Application 287065 resources: utime ~939s, stime ~14s, Rss ~126944, inblocks ~66494, outblocks ~71264 [SSH] exit-status: 0 [NAMD-Run] $ /bin/sh -xe /tmp/hudson280823038294547979.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