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 158095.jyc ['/scratch/jenkins/applications/namd/2.10'] /scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/retest : batch submitted (2) Charm++> Running on Gemini (GNI) with 4 processes Charm++> static SMSG Charm++> SMSG memory: 19.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> Cray TLB page size: 2048K Charm++> Running in non-SMP mode: numPes 4 Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.6.1-rc1-1-gba7c3c3-namd-charm-6.6.1-build-2014-Dec-08-28969 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (32-way SMP). Info: NAMD 2.10 for CRAY-XT-ugni Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60601 for gni-crayxc Info: Built Sun Apr 3 22:39:39 CDT 2016 by inca on jyc1 Info: Running on 4 processors, 4 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.006233 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/2016-04-03T23:57:02.040736/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: 1.49057 Info: TIME FOR READING PDB FILE: 0.339684 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 92224 ATOMS Info: 70660 BONDS Info: 74136 ANGLES Info: 74130 DIHEDRALS Info: 1402 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 1568 DIHEDRALS WITH MULTIPLE PERIODICITY (BASED ON PSF FILE) Info: 276669 DEGREES OF FREEDOM Info: 32992 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 32992 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 553785 amu Info: TOTAL CHARGE = -14 e Info: MASS DENSITY = 0.997951 g/cm^3 Info: ATOM DENSITY = 0.100081 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 2.78533 s, 3127.38 MB of memory in use Info: Startup phase 0 took 0.000180882 s, 3127.38 MB of memory in use Info: ADDED 218698 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.196511 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 0.000993454 s, 3149.39 MB of memory in use Info: Startup phase 3 took 0.00011146 s, 3149.39 MB of memory in use Info: Startup phase 4 took 0.000376663 s, 3149.39 MB of memory in use Info: Startup phase 5 took 0.000103985 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 0.0450365 s, 3168.38 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 0.424567 s, 3168.38 MB of memory in use Info: Startup phase 8 took 0.00753831 s, 3176.38 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.000483782 s, 3176.38 MB of memory in use Info: CREATING 2900 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: Startup phase 10 took 0.00562603 s, 3176.38 MB of memory in use Info: Startup phase 11 took 0.000193067 s, 3176.38 MB of memory in use Info: Startup phase 12 took 0.000204727 s, 3176.38 MB of memory in use Info: Finished startup at 3.46726 s, 3176.38 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 -355303.8941 24849.5776 0.0000 0.0000 58070.8721 -222575.0716 211.2459 -280645.9437 -223447.0523 211.2459 -3364.1641 -3048.1295 921491.4634 -3364.1641 -3048.1295 ENERGY: 5 13036.3492 26178.7950 4962.9626 158.6498 -352372.2979 25088.6262 0.0000 0.0000 59867.7844 -223079.1307 217.7825 -282946.9151 -223360.7370 217.7825 -2383.2338 -2851.6449 921491.4634 -2383.2338 -2851.6449 ENERGY: 6 18385.4956 25630.3461 5063.5878 191.5051 -349783.2221 25459.6294 0.0000 0.0000 52507.9934 -222544.6647 191.0096 -275052.6580 -223356.7151 191.0096 -2314.8217 -2605.9946 921491.4634 -2314.8217 -2605.9946 ENERGY: 7 27980.6007 23734.7915 5141.9525 220.6179 -347598.0128 25887.6534 0.0000 0.0000 42953.1287 -221679.2682 156.2517 -264632.3968 -223352.8553 156.2517 -2593.7691 -2341.6010 921491.4634 -2593.7691 -2341.6010 ENERGY: 8 28660.4003 21173.3706 5194.4399 243.5492 -345793.3011 26266.0174 0.0000 0.0000 42465.0707 -221790.4530 154.4763 -264255.5237 -223296.4332 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011 ENERGY: 9 20060.8538 18806.4011 5223.1938 258.7496 -344109.9404 26591.7245 0.0000 0.0000 50541.8171 -222627.2006 183.8572 -273169.0177 -223230.8088 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 14350.7487 17395.0176 5234.2194 265.4605 -342745.2673 26963.6414 0.0000 0.0000 55373.6415 -223162.5383 201.4341 -278536.1797 -223232.0105 201.4341 -586.8335 -1656.6310 921491.4634 -586.8335 -1656.6310 ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0268 27435.0793 0.0000 0.0000 49899.6949 -222651.4171 181.5214 -272551.1120 -223231.3830 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296 ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2134 27945.8074 0.0000 0.0000 40727.6954 -221906.7862 148.1562 -262634.4816 -223172.5614 148.1562 -1887.2027 -1155.3187 921491.4634 -1887.2027 -1155.3187 ENERGY: 13 25810.1550 20340.2227 5243.3633 239.3557 -340247.5484 28408.4744 0.0000 0.0000 38364.5171 -221841.4602 139.5596 -260205.9773 -223110.9489 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511 ENERGY: 14 18229.5293 21618.1813 5255.0116 219.9345 -339811.4722 28840.3575 0.0000 0.0000 43120.5707 -222527.8874 156.8608 -265648.4581 -223112.7586 156.8608 -1024.8387 -790.0064 921491.4634 -1024.8387 -790.0064 ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9011 29330.1986 0.0000 0.0000 46274.3874 -222871.0551 168.3335 -269145.4425 -223114.1848 168.3335 -276.1129 -654.0185 921491.4634 -276.1129 -654.0185 ENERGY: 16 18533.5985 21379.4766 5286.3853 177.1317 -341073.7437 29909.1296 0.0000 0.0000 43310.7888 -222477.2333 157.5527 -265788.0221 -223107.6653 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016 ENERGY: 17 24285.5816 20685.3759 5300.2791 158.0483 -342718.3075 30497.9364 0.0000 0.0000 39857.6662 -221933.4200 144.9912 -261791.0862 -223067.7882 144.9912 -418.5179 -445.9262 921491.4634 -418.5179 -445.9262 ENERGY: 18 23242.4117 20468.5288 5310.2673 142.6286 -344641.7090 31004.0211 0.0000 0.0000 42309.0086 -222164.8430 153.9085 -264473.8516 -223068.8515 153.9085 -264.8020 -408.6301 921491.4634 -264.8020 -408.6301 ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5495 31434.4322 0.0000 0.0000 47714.3022 -222798.8270 173.5715 -270513.1292 -223071.3656 173.5715 41.9015 -392.2664 921491.4634 41.9015 -392.2664 LDB: ============= START OF LOAD BALANCING ============== 12.9874 LDB: ============== END OF LOAD BALANCING =============== 12.9875 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12.988 TIMING: 20 CPU: 10.445, 0.474088/step Wall: 10.445, 0.474088/step, 0.0632117 hours remaining, 3217.539062 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 17965.5060 22054.9968 5321.8173 125.9640 -348206.1516 31862.6111 0.0000 0.0000 47960.4282 -222914.8282 174.4669 -270875.2564 -223082.7607 174.4669 -133.8116 -346.5459 921491.4634 -133.8116 -346.5459 ENERGY: 21 24039.1423 23261.1505 5329.8150 124.9653 -349366.5698 32291.6370 0.0000 0.0000 42039.3837 -222280.4759 152.9277 -264319.8596 -223063.1337 152.9277 -740.3955 -247.6204 921491.4634 -740.3955 -247.6204 ENERGY: 22 27739.0451 24128.7771 5344.8281 128.0343 -349763.5536 32625.8383 0.0000 0.0000 37948.0934 -221848.9372 138.0447 -259797.0306 -223062.3008 138.0447 -901.2301 -130.9897 921491.4634 -901.2301 -130.9897 ENERGY: 23 23247.6166 24272.4991 5370.4269 134.1642 -349332.6446 32798.0362 0.0000 0.0000 41280.9382 -222228.9633 150.1687 -263509.9016 -223063.4053 150.1687 -121.6534 -27.8474 921491.4634 -121.6534 -27.8474 ENERGY: 24 16511.8017 23459.5972 5407.7262 142.1780 -348420.3085 32880.6042 0.0000 0.0000 47144.4570 -222873.9442 171.4986 -270018.4012 -223056.8661 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533 ENERGY: 25 16917.9801 21778.2434 5454.8988 151.0023 -347594.2600 32989.6205 0.0000 0.0000 47486.3028 -222816.2121 172.7421 -270302.5149 -223053.2177 172.7421 1272.0519 195.5279 921491.4634 1272.0519 195.5279 ENERGY: 26 23581.2555 19675.3687 5506.8492 159.5877 -347249.8433 33136.3761 0.0000 0.0000 43029.5317 -222160.8744 156.5296 -265190.4061 -223051.5347 156.5296 769.4264 319.1966 921491.4634 769.4264 319.1966 ENERGY: 27 26456.6583 17946.7065 5557.4986 167.2901 -347403.8182 33225.3823 0.0000 0.0000 42147.2259 -221903.0565 153.3200 -264050.2824 -223051.1654 153.3200 220.6606 393.1595 921491.4634 220.6606 393.1595 ENERGY: 28 21041.4521 17329.1339 5601.2360 173.7564 -347813.2805 33197.2135 0.0000 0.0000 47975.5932 -222494.8954 174.5220 -270470.4886 -223001.5673 174.5220 79.1066 399.7476 921491.4634 79.1066 399.7476 ENERGY: 29 15396.3271 18061.9472 5634.3634 178.8635 -348340.9353 33114.0513 0.0000 0.0000 52817.3032 -223138.0798 192.1348 -275955.3829 -223013.8479 192.1348 -116.7881 392.2540 921491.4634 -116.7881 392.2540 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 18751.3178 19659.9906 5655.0732 182.5488 -348790.2988 33060.9284 0.0000 0.0000 48617.0317 -222863.4083 176.8554 -271480.4401 -223014.4702 176.8554 -820.6935 415.3193 921491.4634 -820.6935 415.3193 ENERGY: 31 27694.5952 21259.1820 5664.2790 184.9293 -348929.5885 33008.3021 0.0000 0.0000 39136.7131 -221981.5878 142.3686 -261118.3009 -223012.7195 142.3686 -1451.9809 460.8912 921491.4634 -1451.9809 460.8912 ENERGY: 32 30068.2854 22087.7452 5665.1959 186.2529 -348469.1901 32843.5147 0.0000 0.0000 35956.7802 -221661.4158 130.8009 -257618.1960 -222879.6159 130.8009 -898.8257 477.0667 921491.4634 -898.8257 477.0667 ENERGY: 33 21814.4413 21866.1208 5662.7076 186.8472 -347503.8046 32533.7071 0.0000 0.0000 43073.5125 -222366.4681 156.6896 -265439.9806 -222875.1214 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050 ENERGY: 34 13147.3107 20822.2765 5661.3995 187.1344 -346393.9751 32190.4000 0.0000 0.0000 51261.5111 -223123.9430 186.4753 -274385.4541 -222873.5745 186.4753 2726.2719 368.4769 921491.4634 2726.2719 368.4769 ENERGY: 35 14939.6595 19533.2381 5664.6046 187.4826 -345707.8424 31926.7432 0.0000 0.0000 50536.7216 -222919.3928 183.8387 -273456.1144 -222870.5853 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950 ENERGY: 36 23992.4070 18619.4978 5673.2513 188.1412 -345737.5535 31727.7259 0.0000 0.0000 43465.0627 -222071.4677 158.1140 -265536.5304 -222792.6597 158.1140 1784.3269 140.1452 921491.4634 1784.3269 140.1452 ENERGY: 37 27662.2270 18555.9997 5686.0165 189.1736 -346400.2315 31489.4429 0.0000 0.0000 41035.8278 -221781.5441 149.2771 -262817.3719 -222776.0506 149.2771 189.9687 -80.8845 921491.4634 189.9687 -80.8845 ENERGY: 38 21417.9356 19485.8051 5699.4394 190.5896 -347297.8749 31169.4569 0.0000 0.0000 46867.8924 -222466.7559 170.4925 -269334.6482 -222782.6198 170.4925 -1003.8463 -364.7808 921491.4634 -1003.8463 -364.7808 ENERGY: 39 14905.2240 21194.3324 5709.6116 192.2159 -348062.9362 30838.9348 0.0000 0.0000 52072.4157 -223150.2020 189.4251 -275222.6177 -222787.6442 189.4251 -2066.3976 -633.0732 921491.4634 -2066.3976 -633.0732 TIMING: 40 CPU: 19.9204, 0.47377/step Wall: 19.9204, 0.47377/step, 0.0605372 hours remaining, 3218.535156 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 18175.3608 23091.9465 5712.9374 193.7351 -348398.4384 30569.2891 0.0000 0.0000 47793.1195 -222862.0501 173.8582 -270655.1696 -222794.4437 173.8582 -3285.9429 -815.4643 921491.4634 -3285.9429 -815.4643 ENERGY: 41 27454.8770 24388.3754 5707.1933 194.7033 -347996.2242 30319.6952 0.0000 0.0000 37998.4751 -221932.9049 138.2280 -259931.3800 -222755.1648 138.2280 -3958.3725 -910.5637 921491.4634 -3958.3725 -910.5637 ENERGY: 42 30245.9366 24360.9624 5691.6440 194.6822 -346664.6374 29990.2515 0.0000 0.0000 34554.7185 -221626.4421 125.7006 -256181.1606 -222751.8056 125.7006 -2976.0494 -957.7116 921491.4634 -2976.0494 -957.7116 ENERGY: 43 22419.9626 22840.1580 5668.3987 193.3183 -344561.3427 29565.6875 0.0000 0.0000 41572.6524 -222301.1651 151.2299 -263873.8176 -222749.5270 151.2299 -409.4030 -982.8641 921491.4634 -409.4030 -982.8641 ENERGY: 44 13688.4095 20366.1988 5642.0670 190.5057 -342301.7067 29147.7409 0.0000 0.0000 50206.1686 -223060.6160 182.6362 -273266.7846 -222789.1129 182.6362 2147.6095 -988.8248 921491.4634 2147.6095 -988.8248 ENERGY: 45 14321.4098 17966.5587 5618.8540 186.4749 -340529.7786 28826.5124 0.0000 0.0000 50723.4104 -222886.5585 184.5178 -273609.9688 -222752.6211 184.5178 3021.8266 -984.7720 921491.4634 3021.8266 -984.7720 ENERGY: 46 21810.6587 16543.1497 5604.0209 181.6747 -339671.2258 28584.9900 0.0000 0.0000 44777.2511 -222169.4807 162.8873 -266946.7318 -222751.4826 162.8873 1989.9579 -1018.5224 921491.4634 1989.9579 -1018.5224 ENERGY: 47 25437.8368 16504.7274 5601.0153 176.7222 -339657.9450 28339.0468 0.0000 0.0000 41682.3532 -221916.2434 151.6289 -263598.5966 -222754.8499 151.6289 54.8290 -1124.4910 921491.4634 54.8290 -1124.4910 ENERGY: 48 21357.5059 17642.4095 5610.4033 172.2811 -340167.0771 28053.2905 0.0000 0.0000 44880.0446 -222451.1421 163.2613 -267331.1867 -222747.8064 163.2613 -1888.5356 -1283.7456 921491.4634 -1888.5356 -1283.7456 ENERGY: 49 16985.3515 19390.5976 5630.3277 169.0122 -340784.2166 27774.0614 0.0000 0.0000 47923.0135 -222911.8527 174.3308 -270834.8662 -222725.3130 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 -341202.9169 27544.8543 0.0000 0.0000 44585.1127 -222661.2998 162.1884 -267246.4125 -222726.3512 162.1884 -5131.5006 -1515.5730 921491.4634 -5131.5006 -1515.5730 ENERGY: 51 25615.9434 22157.8701 5684.9275 167.4747 -341126.1283 27328.9661 0.0000 0.0000 38129.3338 -222041.6126 138.7040 -260170.9465 -222724.6100 138.7040 -5492.8750 -1521.8809 921491.4634 -5492.8750 -1521.8809 ENERGY: 52 26599.5776 22300.8008 5710.5529 169.4115 -340421.7970 27055.6870 0.0000 0.0000 36644.3525 -221941.4147 133.3021 -258585.7672 -222664.4105 133.3021 -4033.2857 -1479.3806 921491.4634 -4033.2857 -1479.3806 ENERGY: 53 20876.6368 21508.4524 5730.1472 172.8903 -339217.4846 26725.0591 0.0000 0.0000 41780.5338 -222423.7649 151.9861 -264204.2987 -222626.8758 151.9861 -1166.2843 -1403.6007 921491.4634 -1166.2843 -1403.6007 ENERGY: 54 15863.6306 20168.3229 5741.5298 177.3856 -338073.5151 26417.7964 0.0000 0.0000 46874.2685 -222830.5812 170.5157 -269704.8498 -222622.2852 170.5157 1612.1874 -1309.5972 921491.4634 1612.1874 -1309.5972 ENERGY: 55 17325.1624 18996.7298 5745.1676 182.3524 -337579.2205 26194.8264 0.0000 0.0000 46522.3671 -222612.6146 169.2356 -269134.9817 -222618.0515 169.2356 2924.0341 -1225.8965 921491.4634 2924.0341 -1225.8965 ENERGY: 56 21834.7095 18663.5591 5743.6590 187.2691 -338017.4583 26036.1975 0.0000 0.0000 43350.8708 -222201.1933 157.6986 -265552.0642 -222594.3335 157.6986 2523.1283 -1193.8778 921491.4634 2523.1283 -1193.8778 ENERGY: 57 22701.7346 19414.2156 5740.7572 191.7056 -339107.6098 25882.7605 0.0000 0.0000 42990.4500 -222185.9862 156.3874 -265176.4363 -222571.6337 156.3874 977.8011 -1232.6113 921491.4634 977.8011 -1232.6113 ENERGY: 58 19883.4031 20861.6710 5739.1627 195.2453 -340404.3082 25718.1138 0.0000 0.0000 45412.5622 -222594.1501 165.1984 -268006.7123 -222577.8454 165.1984 -1125.6284 -1313.5157 921491.4634 -1125.6284 -1313.5157 ENERGY: 59 19374.3744 22284.0260 5740.2029 197.5683 -341451.8759 25574.1728 0.0000 0.0000 45544.2648 -222737.2668 165.6775 -268281.5316 -222582.7242 165.6775 -3411.1338 -1378.9660 921491.4634 -3411.1338 -1378.9660 TIMING: 60 CPU: 29.3843, 0.473195/step Wall: 29.3843, 0.473195/step, 0.0578349 hours remaining, 3218.832031 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 -341915.2510 25462.3565 0.0000 0.0000 41666.5931 -222377.2553 151.5716 -264043.8484 -222570.6179 151.5716 -5200.1106 -1391.6025 921491.4634 -5200.1106 -1391.6025 ENERGY: 61 26674.7928 22795.6788 5746.9986 197.7625 -341507.2981 25336.2700 0.0000 0.0000 38754.3264 -222001.4690 140.9776 -260755.7954 -222554.3354 140.9776 -5512.1721 -1343.6393 921491.4634 -5512.1721 -1343.6393 ENERGY: 62 23713.3997 21736.8997 5748.3994 195.5102 -340178.4242 25148.9604 0.0000 0.0000 41422.2906 -222212.9642 150.6829 -263635.2548 -222552.0910 150.6829 -3887.3629 -1256.6182 921491.4634 -3887.3629 -1256.6182 ENERGY: 63 17514.2895 20290.2285 5745.1998 191.8569 -338254.7870 24925.5375 0.0000 0.0000 46858.5845 -222729.0903 170.4587 -269587.6748 -222547.7678 170.4587 -1126.2163 -1146.3290 921491.4634 -1126.2163 -1146.3290 ENERGY: 64 15617.7657 18981.2685 5735.7991 187.1747 -336395.9952 24738.7760 0.0000 0.0000 48293.1729 -222842.0382 175.6773 -271135.2111 -222561.4988 175.6773 1265.5617 -1044.2089 921491.4634 1265.5617 -1044.2089 ENERGY: 65 19705.6386 18234.5067 5720.3377 182.0597 -335286.5204 24621.7011 0.0000 0.0000 44429.9443 -222392.3323 161.6239 -266822.2766 -222559.5548 161.6239 2327.6923 -981.2891 921491.4634 2327.6923 -981.2891 ENERGY: 66 23379.3197 18178.8888 5700.6416 177.0884 -335167.4131 24541.0361 0.0000 0.0000 41150.1724 -222040.2661 149.6930 -263190.4385 -222559.7130 149.6930 2143.8306 -1012.9654 921491.4634 2143.8306 -1012.9654 ENERGY: 67 21519.5824 18700.7266 5680.7505 172.8625 -335835.2249 24451.2305 0.0000 0.0000 43013.1051 -222296.9673 156.4699 -265310.0725 -222563.8340 156.4699 1146.4322 -1149.3075 921491.4634 1146.4322 -1149.3075 ENERGY: 68 17680.6162 19473.4214 5665.6119 169.8446 -336816.7450 24355.0772 0.0000 0.0000 46695.1030 -222777.0707 169.8640 -269472.1737 -222563.1960 169.8640 -533.1231 -1350.2483 921491.4634 -533.1231 -1350.2483 ENERGY: 69 18842.4751 20094.5655 5659.7335 168.3399 -337777.7072 24286.5633 0.0000 0.0000 45946.9669 -222779.0629 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 20195.1314 5665.1982 168.3680 -338344.4668 24244.1912 0.0000 0.0000 40895.8146 -222251.1808 148.7677 -263146.9955 -222565.8443 148.7677 -4812.4046 -1724.3819 921491.4634 -4812.4046 -1724.3819 ENERGY: 71 28189.8265 19687.0901 5681.7657 169.8512 -338280.6764 24173.9255 0.0000 0.0000 38448.3171 -221929.9004 139.8644 -260378.2175 -222566.4521 139.8644 -5473.5668 -1853.2190 921491.4634 -5473.5668 -1853.2190 ENERGY: 72 23727.6573 18857.6815 5706.8664 172.6037 -337528.2069 24038.3799 0.0000 0.0000 42738.3502 -222286.6680 155.4704 -265025.0182 -222525.8452 155.4704 -4315.3029 -1947.4862 921491.4634 -4315.3029 -1947.4862 ENERGY: 73 16493.2848 18282.5327 5736.5768 176.3701 -336410.7716 23875.1233 0.0000 0.0000 48993.3019 -222853.5819 178.2242 -271846.8838 -222501.3406 178.2242 -2196.1796 -1993.4479 921491.4634 -2196.1796 -1993.4479 ENERGY: 74 14920.3256 18445.5881 5765.7962 180.7323 -335459.2342 23754.9618 0.0000 0.0000 49505.8491 -222885.9811 180.0887 -272391.8302 -222496.3766 180.0887 -495.0838 -2003.1168 921491.4634 -495.0838 -2003.1168 ENERGY: 75 19899.6434 19448.4298 5789.8058 185.2404 -335174.0290 23698.7353 0.0000 0.0000 43811.0535 -222341.1208 159.3726 -266152.1743 -222492.3615 159.3726 105.3886 -2013.1492 921491.4634 105.3886 -2013.1492 ENERGY: 76 24088.0853 20909.5964 5804.9697 189.4305 -335690.6755 23665.5790 0.0000 0.0000 39065.9954 -221967.0192 142.1114 -261033.0146 -222445.7224 142.1114 -89.2494 -2070.9252 921491.4634 -89.2494 -2070.9252 ENERGY: 77 22199.2675 22223.0497 5809.9321 192.8995 -336701.6738 23613.9740 0.0000 0.0000 40464.2915 -222198.2596 147.1980 -262662.5511 -222417.3393 147.1980 -599.8258 -2169.1062 921491.4634 -599.8258 -2169.1062 ENERGY: 78 17886.0019 22851.3491 5805.4285 195.2662 -337741.3159 23553.3821 0.0000 0.0000 44753.0527 -222696.8354 162.7993 -267449.8881 -222421.1608 162.7993 -1412.5336 -2278.9368 921491.4634 -1412.5336 -2278.9368 ENERGY: 79 18108.1444 22595.1005 5794.6681 196.2478 -338412.9962 23516.3125 0.0000 0.0000 45459.4052 -222743.1177 165.3688 -268202.5229 -222423.9077 165.3688 -2660.1327 -2353.4764 921491.4634 -2660.1327 -2353.4764 TIMING: 80 CPU: 38.8355, 0.472563/step Wall: 38.8355, 0.472563/step, 0.0551323 hours remaining, 3218.984375 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 -338486.0882 23496.1344 0.0000 0.0000 41930.4060 -222328.7699 152.5313 -264259.1759 -222421.6004 152.5313 -3928.2141 -2382.1056 921491.4634 -3928.2141 -2382.1056 ENERGY: 81 26423.0616 20084.9470 5771.1022 193.5009 -337763.9087 23440.7321 0.0000 0.0000 39839.6518 -222010.9131 144.9257 -261850.5649 -222384.6119 144.9257 -4377.6861 -2356.2322 921491.4634 -4377.6861 -2356.2322 ENERGY: 82 23281.9358 18596.7907 5764.2397 189.9463 -336325.0809 23318.6738 0.0000 0.0000 42895.4652 -222278.0294 156.0419 -265173.4946 -222383.3811 156.0419 -3616.8099 -2297.6228 921491.4634 -3616.8099 -2297.6228 ENERGY: 83 17463.4115 17611.3783 5761.4800 185.4557 -334548.5449 23165.5264 0.0000 0.0000 47631.4997 -222729.7933 173.2703 -270361.2930 -222380.8001 173.2703 -2245.6201 -2209.9239 921491.4634 -2245.6201 -2209.9239 ENERGY: 84 15692.0180 17521.7593 5761.2958 180.7102 -333070.6344 23043.3534 0.0000 0.0000 48072.9173 -222798.5804 174.8761 -270871.4978 -222420.9194 174.8761 -1264.6406 -2119.1646 921491.4634 -1264.6406 -2119.1646 ENERGY: 85 19034.4748 18377.7082 5761.3316 176.5397 -332350.3364 22972.2187 0.0000 0.0000 43641.9415 -222386.1219 158.7574 -266028.0634 -222396.4600 158.7574 -1101.4910 -2031.8233 921491.4634 -1101.4910 -2031.8233 ENERGY: 86 22361.2995 19720.3241 5758.5583 173.6091 -332514.8439 22921.5212 0.0000 0.0000 39480.2341 -222099.2976 143.6182 -261579.5317 -222396.4731 143.6182 -1408.4308 -1992.0456 921491.4634 -1408.4308 -1992.0456 ENERGY: 87 21898.5873 20858.8153 5750.7775 172.4431 -333299.4431 22859.7331 0.0000 0.0000 39513.3018 -222245.7849 143.7385 -261759.0867 -222398.3225 143.7385 -1739.2136 -2002.6068 921491.4634 -1739.2136 -2002.6068 ENERGY: 88 19807.2125 21236.1263 5737.2297 173.3188 -334313.4198 22793.0785 0.0000 0.0000 42007.3338 -222559.1202 152.8111 -264566.4540 -222408.9131 152.8111 -2036.3959 -2043.8955 921491.4634 -2036.3959 -2043.8955 ENERGY: 89 20138.2923 20745.5548 5719.3133 176.3160 -335202.8326 22743.6988 0.0000 0.0000 43113.7496 -222565.9078 156.8360 -265679.6574 -222389.0016 156.8360 -2409.8248 -2071.1687 921491.4634 -2409.8248 -2071.1687 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 22711.6049 19691.0678 5699.8921 181.1111 -335712.1135 22705.2746 0.0000 0.0000 42377.6757 -222345.4873 154.1583 -264723.1630 -222389.2095 154.1583 -2670.9833 -2080.5818 921491.4634 -2670.9833 -2080.5818 ENERGY: 91 23737.5989 18627.1147 5683.0577 187.2277 -335678.4161 22643.5819 0.0000 0.0000 42539.3829 -222260.4524 154.7466 -264799.8353 -222388.3583 154.7466 -2499.0954 -2078.8099 921491.4634 -2499.0954 -2078.8099 ENERGY: 92 21523.8221 18060.4537 5672.6738 194.0387 -335129.0787 22543.7115 0.0000 0.0000 44665.3078 -222469.0710 162.4801 -267134.3789 -222389.6060 162.4801 -1910.9683 -2078.9076 921491.4634 -1910.9683 -2078.9076 ENERGY: 93 18788.3597 18281.5995 5671.3716 200.9119 -334319.2925 22433.7892 0.0000 0.0000 46311.8833 -222631.3772 168.4699 -268943.2605 -222367.8862 168.4699 -1385.1717 -2068.2565 921491.4634 -1385.1717 -2068.2565 ENERGY: 94 18530.9327 19242.9915 5679.4418 207.1113 -333693.3061 22351.2077 0.0000 0.0000 45144.9171 -222536.7041 164.2248 -267681.6212 -222367.0866 164.2248 -1347.2599 -2063.4575 921491.4634 -1347.2599 -2063.4575 ENERGY: 95 20040.4585 20654.3436 5695.3527 212.0383 -333603.6977 22302.2586 0.0000 0.0000 42387.6997 -222311.5464 154.1948 -264699.2461 -222367.4635 154.1948 -1793.7081 -2083.6407 921491.4634 -1793.7081 -2083.6407 ENERGY: 96 20584.1063 22050.3788 5716.0483 215.1945 -334091.8991 22265.7317 0.0000 0.0000 40970.7076 -222289.7318 149.0402 -263260.4394 -222356.3662 149.0402 -2389.6989 -2142.8256 921491.4634 -2389.6989 -2142.8256 ENERGY: 97 19809.1309 22949.2010 5737.7476 216.2279 -334886.9640 22225.8322 0.0000 0.0000 41505.2397 -222443.5847 150.9847 -263948.8244 -222346.5817 150.9847 -2891.9374 -2214.1665 921491.4634 -2891.9374 -2214.1665 ENERGY: 98 19979.7557 22958.8352 5756.3117 214.8681 -335616.8431 22188.2114 0.0000 0.0000 41993.4226 -222525.4384 152.7605 -264518.8610 -222347.6400 152.7605 -3206.5491 -2272.3421 921491.4634 -3206.5491 -2272.3421 ENERGY: 99 22029.8953 22024.0794 5768.5777 211.0972 -336009.8230 22159.4701 0.0000 0.0000 41425.1768 -222391.5265 150.6934 -263816.7033 -222348.0706 150.6934 -3235.8099 -2296.7688 921491.4634 -3235.8099 -2296.7688 LDB: ============= START OF LOAD BALANCING ============== 50.8264 LDB: Largest compute 200 load 0.427546 is 1.2% of average load 36.803547 LDB: Average compute 0.051575 is 0.1% of average load 36.803547 LDB: Partitioning computes with target load 3.680355 LDB: Increased migratable compute count from 2736 to 2736 LDB: Largest unpartitionable compute is 0.056124 LDB: ============== END OF LOAD BALANCING =============== 50.8286 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50.8295 Info: Initial time: 4 CPUs 0.473088 s/step 5.47556 days/ns 3219.42 MB memory TIMING: 100 CPU: 48.276, 0.472021/step Wall: 48.276, 0.472021/step, 0.0524468 hours remaining, 3219.421875 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 5773.0375 205.1509 -335896.4623 22125.7987 0.0000 0.0000 41455.8049 -222273.9952 150.8048 -263729.8002 -222326.1727 150.8048 -2788.3920 -2294.3880 921491.4634 -2788.3920 -2294.3880 ENERGY: 101 22287.3000 18933.8500 5770.3900 197.5201 -335238.2412 22065.3980 0.0000 0.0000 43590.2955 -222393.4876 158.5695 -265983.7832 -222319.4708 158.5695 -1880.2674 -2262.6846 921491.4634 -1880.2674 -2262.6846 ENERGY: 102 19420.3335 17951.6559 5762.8059 188.8891 -334088.2233 21980.7895 0.0000 0.0000 46153.7218 -222630.0276 167.8946 -268783.7493 -222317.3983 167.8946 -924.5794 -2215.2271 921491.4634 -924.5794 -2215.2271 ENERGY: 103 18429.6587 17794.2509 5753.5002 180.0834 -332765.4444 21898.9792 0.0000 0.0000 46061.5884 -222647.3836 167.5594 -268708.9720 -222315.0117 167.5594 -521.9322 -2162.1475 921491.4634 -521.9322 -2162.1475 ENERGY: 104 20135.5160 18313.1191 5745.4365 171.9705 -331716.6192 21838.6801 0.0000 0.0000 43114.8219 -222397.0750 156.8399 -265511.8969 -222300.0345 156.8399 -904.7451 -2132.5694 921491.4634 -904.7451 -2132.5694 ENERGY: 105 21674.8146 19112.5118 5740.5773 165.3638 -331353.5905 21791.8563 0.0000 0.0000 40663.3131 -222205.1536 147.9220 -262868.4666 -222297.2864 147.9220 -1781.0301 -2140.0925 921491.4634 -1781.0301 -2140.0925 ENERGY: 106 20688.3525 19760.1603 5739.0355 160.9482 -331684.6913 21743.4748 0.0000 0.0000 41270.8908 -222321.8292 150.1322 -263592.7199 -222299.8105 150.1322 -2687.8654 -2192.8737 921491.4634 -2687.8654 -2192.8737 ENERGY: 107 18828.1851 20041.3661 5739.7936 159.1631 -332486.5662 21693.8616 0.0000 0.0000 43452.4230 -222571.7738 158.0680 -266024.1968 -222302.3926 158.0680 -3435.4056 -2264.9714 921491.4634 -3435.4056 -2264.9714 ENERGY: 108 19374.7527 19955.6336 5740.9974 160.1493 -333435.9265 21654.4582 0.0000 0.0000 43952.1727 -222597.7626 159.8859 -266549.9353 -222305.0564 159.8859 -3989.5485 -2325.7046 921491.4634 -3989.5485 -2325.7046 ENERGY: 109 22394.0522 19651.8556 5740.7059 163.7566 -334323.6679 21623.9120 0.0000 0.0000 42380.9037 -222368.4820 154.1701 -264749.3856 -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 -334907.1601 21583.6716 0.0000 0.0000 41568.0397 -222222.9600 151.2131 -263790.9996 -222288.3778 151.2131 -3608.1963 -2356.1915 921491.4634 -3608.1963 -2356.1915 ENERGY: 111 22660.5936 19186.3868 5728.6091 176.9885 -335028.8261 21518.8536 0.0000 0.0000 43385.4034 -222371.9910 157.8242 -265757.3944 -222286.8996 157.8242 -2331.3777 -2338.2312 921491.4634 -2331.3777 -2338.2312 ENERGY: 112 19381.8199 19463.5170 5716.4074 185.3624 -334677.6374 21440.9489 0.0000 0.0000 45860.8185 -222628.7634 166.8291 -268489.5819 -222302.4569 166.8291 -894.2292 -2309.1963 921491.4634 -894.2292 -2309.1963 ENERGY: 113 18216.1580 20180.8084 5702.4491 194.0323 -334046.4824 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 19843.9971 21062.4095 5689.3793 202.2945 -333472.4287 21337.7637 0.0000 0.0000 42964.6870 -222371.8977 156.2937 -265336.5847 -222272.2453 156.2937 -128.5962 -2261.6571 921491.4634 -128.5962 -2261.6571 ENERGY: 115 21448.4484 21679.6562 5680.2429 209.5308 -333239.9678 21316.4507 0.0000 0.0000 40710.1056 -222195.5332 148.0922 -262905.6388 -222272.7007 148.0922 -905.3247 -2296.5621 921491.4634 -905.3247 -2296.5621 ENERGY: 116 20838.2582 21694.4196 5677.2615 215.2237 -333429.0368 21301.4964 0.0000 0.0000 41385.0930 -222317.2844 150.5476 -263702.3775 -222276.5259 150.5476 -2000.5239 -2380.1423 921491.4634 -2000.5239 -2380.1423 ENERGY: 117 19309.7303 21105.1712 5681.4214 219.0426 -333858.2254 21295.0741 0.0000 0.0000 43733.0002 -222514.7856 159.0886 -266247.7858 -222254.7027 159.0886 -3196.9893 -2479.5443 921491.4634 -3196.9893 -2479.5443 ENERGY: 118 19488.7486 20180.1711 5691.5867 220.7069 -334305.8418 21303.6951 0.0000 0.0000 44852.5143 -222568.4192 163.1611 -267420.9335 -222257.5959 163.1611 -4287.8519 -2560.8627 921491.4634 -4287.8519 -2560.8627 ENERGY: 119 21608.8170 19327.4368 5705.7183 220.1523 -334582.5767 21318.6507 0.0000 0.0000 43971.5397 -222430.2619 159.9564 -266401.8016 -222258.7221 159.9564 -4948.0952 -2603.4635 921491.4634 -4948.0952 -2603.4635 LDB: ============= START OF LOAD BALANCING ============== 60.254 LDB: ============== END OF LOAD BALANCING =============== 60.2541 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60.2546 TIMING: 120 CPU: 57.6996, 0.471181/step Wall: 57.6996, 0.47118/step, 0.0497357 hours remaining, 3219.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 23278.7483 18843.5008 5721.1111 217.5091 -334559.3219 21317.8986 0.0000 0.0000 42838.0029 -222342.5512 155.8329 -265180.5541 -222260.9695 155.8329 -4802.3839 -2609.8232 921491.4634 -4802.3839 -2609.8232 ENERGY: 121 22753.8285 18833.9839 5735.1154 213.1885 -334109.3886 21287.1663 0.0000 0.0000 42902.9081 -222383.1978 156.0690 -265286.1059 -222238.8457 156.0690 -3789.7329 -2573.0323 921491.4634 -3789.7329 -2573.0323 ENERGY: 122 20911.3202 19183.7909 5744.9150 207.6394 -333246.0909 21235.0875 0.0000 0.0000 43471.2678 -222492.0699 158.1365 -265963.3378 -222236.2050 158.1365 -2259.2349 -2503.9465 921491.4634 -2259.2349 -2503.9465 ENERGY: 123 19716.6565 19702.2260 5748.9495 201.5075 -332195.6663 21181.3172 0.0000 0.0000 43159.1486 -222485.8611 157.0011 -265645.0097 -222233.3018 157.0011 -827.7756 -2423.1751 921491.4634 -827.7756 -2423.1751 ENERGY: 124 19701.7329 20151.8501 5747.1965 195.4812 -331340.9822 21138.0467 0.0000 0.0000 42008.6528 -222398.0219 152.8159 -264406.6747 -222234.8511 152.8159 8.3516 -2371.2952 921491.4634 8.3516 -2371.2952 ENERGY: 125 19961.8489 20319.7042 5741.5018 190.2907 -331002.3874 21106.9631 0.0000 0.0000 41347.6158 -222334.4630 150.4113 -263682.0788 -222218.5353 150.4113 16.1240 -2370.5229 921491.4634 16.1240 -2370.5229 ENERGY: 126 19913.8781 20060.3741 5734.4100 186.3237 -331257.3387 21089.4917 0.0000 0.0000 41888.6054 -222384.2558 152.3792 -264272.8612 -222220.0406 152.3792 -757.3346 -2430.8872 921491.4634 -757.3346 -2430.8872 ENERGY: 127 20034.1248 19457.5519 5728.8730 183.8512 -331985.2682 21088.4979 0.0000 0.0000 43047.2719 -222445.0974 156.5941 -265492.3693 -222223.2519 156.5941 -2122.5055 -2533.3235 921491.4634 -2122.5055 -2533.3235 ENERGY: 128 20681.9269 18818.3079 5727.0308 182.9174 -332977.2828 21101.0436 0.0000 0.0000 44006.3124 -222459.7438 160.0829 -266466.0562 -222232.5708 160.0829 -3698.9567 -2655.1908 921491.4634 -3698.9567 -2655.1908 ENERGY: 129 21368.2886 18554.7977 5729.8505 183.4688 -333997.8250 21115.0501 0.0000 0.0000 44607.0893 -222439.2802 162.2683 -267046.3695 -222215.2566 162.2683 -4993.9821 -2763.9222 921491.4634 -4993.9821 -2763.9222 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 21553.6087 18898.7762 5736.4508 185.0194 -334776.0137 21118.0422 0.0000 0.0000 44811.1496 -222472.9667 163.0106 -267284.1164 -222216.5365 163.0106 -5536.0555 -2842.3154 921491.4634 -5536.0555 -2842.3154 ENERGY: 131 21530.9955 19804.6628 5745.0872 187.0957 -335083.2643 21105.7069 0.0000 0.0000 44221.5103 -222488.2059 160.8657 -266709.7162 -222215.1805 160.8657 -5164.7863 -2872.9597 921491.4634 -5164.7863 -2872.9597 ENERGY: 132 21696.5182 20951.9797 5753.4447 189.2233 -334841.7368 21081.3851 0.0000 0.0000 42732.1266 -222437.0592 155.4477 -265169.1859 -222222.8148 155.4477 -4015.6409 -2856.5553 921491.4634 -4015.6409 -2856.5553 ENERGY: 133 21569.7009 21939.4305 5759.4053 191.1377 -334187.7138 21049.8505 0.0000 0.0000 41346.5715 -222331.6174 150.4075 -263678.1889 -222209.0244 150.4075 -2436.6192 -2806.2333 921491.4634 -2436.6192 -2806.2333 ENERGY: 134 20380.1718 22407.7421 5761.0449 192.4922 -333420.8525 21018.0949 0.0000 0.0000 41320.1608 -222341.1457 150.3114 -263661.3065 -222206.0450 150.3114 -846.9780 -2759.4267 921491.4634 -846.9780 -2759.4267 ENERGY: 135 18735.1492 22221.9400 5757.7067 193.2251 -332860.3440 20999.0422 0.0000 0.0000 42497.1275 -222456.1532 154.5929 -264953.2808 -222204.4872 154.5929 191.9083 -2745.1432 921491.4634 191.9083 -2745.1432 ENERGY: 136 18381.4539 21453.0791 5750.0867 193.4037 -332655.7487 21006.3294 0.0000 0.0000 43348.3539 -222523.0419 157.6894 -265871.3958 -222211.0695 157.6894 198.1850 -2776.3542 921491.4634 198.1850 -2776.3542 ENERGY: 137 19975.5715 20347.8312 5740.3098 193.2572 -332832.5918 21040.1066 0.0000 0.0000 43092.4468 -222443.0685 156.7585 -265535.5153 -222209.8939 156.7585 -927.2503 -2841.0684 921491.4634 -927.2503 -2841.0684 ENERGY: 138 21874.8525 19195.4800 5730.8549 192.8766 -333203.4343 21083.5324 0.0000 0.0000 42784.9638 -222340.8740 155.6399 -265125.8379 -222213.1817 155.6399 -2704.7055 -2927.3525 921491.4634 -2704.7055 -2927.3525 ENERGY: 139 22116.0296 18330.1123 5724.2506 192.4679 -333575.3361 21115.6332 0.0000 0.0000 43705.6788 -222391.1637 158.9892 -266096.8425 -222217.3490 158.9892 -4443.4108 -3015.1528 921491.4634 -4443.4108 -3015.1528 TIMING: 140 CPU: 67.1124, 0.47064/step Wall: 67.1124, 0.47064/step, 0.047064 hours remaining, 3219.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 20992.5976 17997.1576 5722.1741 192.2140 -333726.9441 21127.4060 0.0000 0.0000 45144.2513 -222551.1435 164.2224 -267695.3947 -222224.0363 164.2224 -5617.7627 -3080.3638 921491.4634 -5617.7627 -3080.3638 ENERGY: 141 20605.2147 18251.9194 5725.3083 192.2642 -333525.1323 21120.3060 0.0000 0.0000 45039.8863 -222590.2333 163.8427 -267630.1197 -222215.3922 163.8427 -6017.5038 -3087.0005 921491.4634 -6017.5038 -3087.0005 ENERGY: 142 21702.7399 18860.4297 5732.9228 192.6003 -332879.0279 21093.2714 0.0000 0.0000 42868.0673 -222428.9965 155.9422 -265297.0638 -222213.3922 155.9422 -5532.0375 -3029.5546 921491.4634 -5532.0375 -3029.5546 ENERGY: 143 22457.6178 19468.7636 5743.5741 193.1827 -331957.5931 21040.0377 0.0000 0.0000 40797.9947 -222256.4225 148.4119 -263054.4172 -222209.6225 148.4119 -4179.8276 -2928.5086 921491.4634 -4179.8276 -2928.5086 ENERGY: 144 21007.3339 19787.0058 5755.2166 193.9151 -331097.8395 20965.2215 0.0000 0.0000 41087.3100 -222301.8366 149.4643 -263389.1467 -222194.0943 149.4643 -2265.2408 -2825.3504 921491.4634 -2265.2408 -2825.3504 ENERGY: 145 18390.7599 19760.7603 5765.7577 194.6436 -330692.1922 20892.9233 0.0000 0.0000 43191.0816 -222496.2657 157.1173 -265687.3473 -222180.9594 157.1173 -495.5029 -2742.5239 921491.4634 -495.5029 -2742.5239 ENERGY: 146 17494.3905 19517.0965 5773.0763 195.1974 -330883.4475 20850.7304 0.0000 0.0000 44468.0625 -222584.8938 161.7626 -267052.9563 -222180.0854 161.7626 380.5831 -2698.3696 921491.4634 380.5831 -2698.3696 ENERGY: 147 19349.0815 19284.4053 5776.1299 195.3841 -331633.2792 20843.7952 0.0000 0.0000 43729.9296 -222454.5536 159.0775 -266184.4832 -222180.7857 159.0775 12.4494 -2697.6201 921491.4634 12.4494 -2697.6201 ENERGY: 148 21731.1609 19240.1452 5775.1361 195.0156 -332748.3461 20852.0477 0.0000 0.0000 42647.1433 -222307.6972 155.1386 -264954.8405 -222173.9043 155.1386 -1313.5163 -2742.2255 921491.4634 -1313.5163 -2742.2255 ENERGY: 149 22154.0982 19476.6232 5771.6403 193.9272 -333952.9656 20853.5364 0.0000 0.0000 43165.2619 -222337.8784 157.0234 -265503.1404 -222149.8012 157.0234 -2998.4812 -2814.2282 921491.4634 -2998.4812 -2814.2282 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 21015.8993 19956.3835 5767.3089 192.0924 -334899.3754 20845.5771 0.0000 0.0000 44606.5897 -222515.5246 162.2665 -267122.1142 -222153.2667 162.2665 -4472.9374 -2881.9211 921491.4634 -4472.9374 -2881.9211 ENERGY: 151 20656.1100 20586.9276 5763.7530 189.5631 -335303.4338 20835.7247 0.0000 0.0000 44710.6378 -222560.7176 162.6450 -267271.3555 -222155.1380 162.6450 -5407.8406 -2907.6331 921491.4634 -5407.8406 -2907.6331 ENERGY: 152 21757.0222 21203.4203 5761.8055 186.4838 -335072.1088 20820.7501 0.0000 0.0000 42914.6704 -222427.9565 156.1118 -265342.6270 -222175.0517 156.1118 -5552.0272 -2878.0876 921491.4634 -5552.0272 -2878.0876 ENERGY: 153 22396.4536 21618.6022 5761.5688 183.0547 -334307.6860 20787.1624 0.0000 0.0000 41296.2809 -222264.5633 150.2245 -263560.8443 -222152.0206 150.2245 -4765.4777 -2800.4122 921491.4634 -4765.4777 -2800.4122 ENERGY: 154 20952.1343 21640.3346 5761.9240 179.5647 -333344.9135 20735.3659 0.0000 0.0000 41746.1290 -222329.4610 151.8609 -264075.5900 -222148.7917 151.8609 -3178.1875 -2707.3606 921491.4634 -3178.1875 -2707.3606 ENERGY: 155 18734.5491 21249.5940 5761.4993 176.3183 -332564.0956 20691.4724 0.0000 0.0000 43448.4573 -222502.2053 158.0535 -265950.6626 -222145.9856 158.0535 -1408.3064 -2623.9032 921491.4634 -1408.3064 -2623.9032 ENERGY: 156 18312.4483 20599.9072 5758.8570 173.6449 -332218.9145 20684.3829 0.0000 0.0000 44137.5522 -222552.1218 160.5603 -266689.6740 -222166.8048 160.5603 -219.5096 -2571.5313 921491.4634 -219.5096 -2571.5313 ENERGY: 157 20043.0837 19943.2664 5753.0947 171.8900 -332363.0657 20715.7865 0.0000 0.0000 43325.6934 -222410.2510 157.6070 -265735.9444 -222155.5009 157.6070 -38.8544 -2554.7665 921491.4634 -38.8544 -2554.7665 ENERGY: 158 21695.0846 19425.3238 5743.5667 171.3409 -332829.8100 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 -333376.4005 20800.7930 0.0000 0.0000 43483.6004 -222408.5913 158.1814 -265892.1916 -222160.0969 158.1814 -1882.1013 -2660.7875 921491.4634 -1882.1013 -2660.7875 TIMING: 160 CPU: 76.5152, 0.470144/step Wall: 76.5152, 0.470144/step, 0.0444025 hours remaining, 3220.050781 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 174.4916 -333735.9154 20833.5472 0.0000 0.0000 44515.8595 -222542.3534 161.9365 -267058.2130 -222175.6788 161.9365 -3202.8706 -2752.7604 921491.4634 -3202.8706 -2752.7604 ENERGY: 161 21561.6001 18685.5960 5704.9782 178.2042 -333710.7597 20865.7133 0.0000 0.0000 44220.7112 -222493.9568 160.8628 -266714.6680 -222160.9740 160.8628 -4385.1102 -2823.4851 921491.4634 -4385.1102 -2823.4851 ENERGY: 162 22512.8124 18508.1493 5697.2826 183.0024 -333202.6496 20887.8857 0.0000 0.0000 43070.6066 -222342.9106 156.6790 -265413.5172 -222161.4908 156.6790 -5004.1554 -2859.8870 921491.4634 -5004.1554 -2859.8870 ENERGY: 163 21937.9850 18346.8658 5696.1509 188.4544 -332368.8224 20884.6196 0.0000 0.0000 43005.6960 -222309.0506 156.4429 -265314.7467 -222160.7803 156.4429 -4776.8219 -2868.7270 921491.4634 -4776.8219 -2868.7270 ENERGY: 164 19652.8065 18261.0401 5702.5306 194.0206 -331567.4470 20861.9109 0.0000 0.0000 44426.5342 -222468.6040 161.6115 -266895.1383 -222170.9035 161.6115 -3836.1732 -2870.4449 921491.4634 -3836.1732 -2870.4449 ENERGY: 165 18074.0951 18343.8151 5716.1638 199.2019 -331183.0467 20849.6743 0.0000 0.0000 45425.8562 -222574.2402 165.2468 -268000.0965 -222153.1700 165.2468 -2737.5185 -2867.1446 921491.4634 -2737.5185 -2867.1446 ENERGY: 166 18979.7068 18650.1654 5734.9735 203.3281 -331407.1003 20870.8940 0.0000 0.0000 44483.6888 -222484.3437 161.8194 -266968.0325 -222151.2329 161.8194 -1964.3635 -2870.3839 921491.4634 -1964.3635 -2870.3839 ENERGY: 167 21026.8305 19216.2867 5755.9248 205.8794 -332212.1862 20917.6389 0.0000 0.0000 42775.8062 -222313.8197 155.6066 -265089.6259 -222150.5300 155.6066 -1671.2499 -2889.5868 921491.4634 -1671.2499 -2889.5868 ENERGY: 168 21619.4181 19999.6889 5775.3367 206.4584 -333382.4928 20963.4338 0.0000 0.0000 42492.3350 -222325.8220 154.5754 -264818.1570 -222149.7710 154.5754 -1735.9905 -2933.5977 921491.4634 -1735.9905 -2933.5977 ENERGY: 169 20648.4665 20870.4069 5789.9166 204.9287 -334596.5072 20994.5723 0.0000 0.0000 43600.1908 -222488.0255 158.6055 -266088.2163 -222133.5319 158.6055 -2095.8777 -2988.7948 921491.4634 -2095.8777 -2988.7948 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 20485.0014 21574.3800 5797.0542 201.1981 -335480.2503 21017.8094 0.0000 0.0000 43834.2687 -222570.5385 159.4570 -266404.8072 -222135.2424 159.4570 -2696.1968 -3030.4961 921491.4634 -2696.1968 -3030.4961 ENERGY: 171 22225.3640 21884.1726 5796.1347 195.5169 -335757.0016 21036.7488 0.0000 0.0000 42205.8539 -222413.2108 153.5333 -264619.0646 -222135.5895 153.5333 -3373.1626 -3035.3578 921491.4634 -3373.1626 -3035.3578 ENERGY: 172 23612.5240 21689.2904 5788.4217 188.3823 -335345.7507 21036.2039 0.0000 0.0000 40787.7256 -222243.2028 148.3745 -263030.9284 -222132.3044 148.3745 -3754.4379 -3004.4812 921491.4634 -3754.4379 -3004.4812 ENERGY: 173 22089.5490 21081.4671 5776.7002 180.5475 -334414.6776 21003.0505 0.0000 0.0000 41986.3984 -222296.9649 152.7350 -264283.3633 -222121.1463 152.7350 -3608.5985 -2944.3814 921491.4634 -3608.5985 -2944.3814 ENERGY: 174 18699.8472 20250.6916 5763.7521 172.7179 -333314.9340 20954.5022 0.0000 0.0000 44924.4951 -222548.9280 163.4230 -267473.4231 -222120.6681 163.4230 -3086.0086 -2871.4630 921491.4634 -3086.0086 -2871.4630 ENERGY: 175 17219.9374 19455.5734 5752.1494 165.6559 -332464.6995 20928.3118 0.0000 0.0000 46291.0144 -222652.0572 168.3940 -268943.0715 -222120.1888 168.3940 -2676.4054 -2794.4451 921491.4634 -2676.4054 -2794.4451 ENERGY: 176 19195.1037 18891.7628 5743.5896 160.0071 -332124.2129 20943.2095 0.0000 0.0000 44722.5120 -222468.0281 162.6882 -267190.5401 -222127.3372 162.6882 -2658.3220 -2727.5044 921491.4634 -2658.3220 -2727.5044 ENERGY: 177 21863.3195 18664.1735 5738.9484 156.2659 -332371.2413 20981.6518 0.0000 0.0000 42714.2625 -222252.6198 155.3827 -264966.8823 -222125.5139 155.3827 -2870.6846 -2681.8089 921491.4634 -2870.6846 -2681.8089 ENERGY: 178 21917.7900 18733.9559 5737.6245 154.5770 -332975.2977 21015.2133 0.0000 0.0000 43101.1544 -222314.9827 156.7902 -265416.1371 -222126.1324 156.7902 -2936.2256 -2665.7683 921491.4634 -2936.2256 -2665.7683 ENERGY: 179 20058.5720 19018.0840 5738.2698 154.9022 -333648.1820 21038.3003 0.0000 0.0000 45070.9163 -222569.1375 163.9556 -267640.0537 -222127.1796 163.9556 -2805.2708 -2668.3444 921491.4634 -2805.2708 -2668.3444 TIMING: 180 CPU: 85.9057, 0.469523/step Wall: 85.9057, 0.469523/step, 0.0417354 hours remaining, 3220.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 19770.2943 19384.7964 5738.8341 156.9935 -334084.3524 21065.2916 0.0000 0.0000 45324.2212 -222643.9213 164.8771 -267968.1425 -222142.6345 164.8771 -2684.8630 -2671.3561 921491.4634 -2684.8630 -2671.3561 ENERGY: 181 22122.8094 19693.8083 5737.3498 160.4696 -334134.1968 21097.1422 0.0000 0.0000 42906.0428 -222416.5747 156.0804 -265322.6175 -222134.4683 156.0804 -2655.0379 -2656.7564 921491.4634 -2655.0379 -2656.7564 ENERGY: 182 23922.3456 19800.0773 5732.0748 164.8150 -333691.2983 21109.5294 0.0000 0.0000 40770.0178 -222192.4385 148.3101 -262962.4563 -222132.7635 148.3101 -2461.5987 -2635.7203 921491.4634 -2461.5987 -2635.7203 ENERGY: 183 22149.3486 19677.1535 5722.7616 169.5349 -332921.8737 21084.4911 0.0000 0.0000 41834.8232 -222283.7608 152.1836 -264118.5840 -222131.2591 152.1836 -1990.8046 -2626.5158 921491.4634 -1990.8046 -2626.5158 ENERGY: 184 18376.8755 19424.9916 5710.5469 174.1844 -332181.9080 21042.4479 0.0000 0.0000 44880.5526 -222572.3091 163.2631 -267452.8617 -222144.6143 163.2631 -1576.6175 -2645.2274 921491.4634 -1576.6175 -2645.2274 ENERGY: 185 16957.7743 19234.6873 5697.7241 178.4155 -331895.6961 21023.9443 0.0000 0.0000 46149.4987 -222653.6519 167.8792 -268803.1505 -222128.1657 167.8792 -1752.9882 -2679.2077 921491.4634 -1752.9882 -2679.2077 ENERGY: 186 19266.0404 19234.9571 5686.4352 181.9571 -332240.0936 21043.7459 0.0000 0.0000 44391.5887 -222435.3692 161.4844 -266826.9579 -222129.2888 161.4844 -2596.4732 -2731.4263 921491.4634 -2596.4732 -2731.4263 ENERGY: 187 22073.2967 19471.4303 5678.7398 184.6336 -333156.1126 21076.9264 0.0000 0.0000 42449.0055 -222222.0802 154.4178 -264671.0857 -222130.9080 154.4178 -3641.8536 -2802.0866 921491.4634 -3641.8536 -2802.0866 ENERGY: 188 22101.1830 19886.6773 5676.0120 186.3502 -334382.7610 21093.9044 0.0000 0.0000 43113.1614 -222325.4727 156.8338 -265438.6341 -222135.3908 156.8338 -4316.2655 -2887.0591 921491.4634 -4316.2655 -2887.0591 ENERGY: 189 20394.2463 20391.8601 5678.8863 187.1154 -335558.5038 21096.5840 0.0000 0.0000 45245.6386 -222564.1732 164.5912 -267809.8117 -222116.4324 164.5912 -4451.6371 -2950.0786 921491.4634 -4451.6371 -2950.0786 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 20342.0726 20848.4448 5686.3598 187.0164 -336318.7430 21106.5487 0.0000 0.0000 45533.2633 -222615.0375 165.6375 -268148.3007 -222116.1591 165.6375 -4141.9211 -2962.8210 921491.4634 -4141.9211 -2962.8210 ENERGY: 191 22534.8504 21157.2826 5696.5257 186.2614 -336419.5247 21124.8644 0.0000 0.0000 43330.7335 -222389.0067 157.6253 -265719.7402 -222114.1141 157.6253 -3471.5977 -2915.5481 921491.4634 -3471.5977 -2915.5481 ENERGY: 192 23768.4829 21244.3747 5706.8010 185.1520 -335814.4789 21125.1403 0.0000 0.0000 41560.2536 -222224.2743 151.1848 -263784.5279 -222108.6420 151.1848 -2412.4655 -2830.7902 921491.4634 -2412.4655 -2830.7902 ENERGY: 193 21710.8594 21097.1072 5714.9848 184.0569 -334711.3256 21092.9042 0.0000 0.0000 42578.8347 -222332.5784 154.8901 -264911.4131 -222093.8905 154.8901 -1181.4694 -2735.1546 921491.4634 -1181.4694 -2735.1546 ENERGY: 194 18383.3648 20711.5281 5719.3482 183.2863 -333492.4630 21054.1040 0.0000 0.0000 44867.8134 -222573.0182 163.2168 -267440.8316 -222092.1691 163.2168 -314.8315 -2651.4482 921491.4634 -314.8315 -2651.4482 ENERGY: 195 17581.7010 20169.9815 5719.7968 183.0839 -332603.8307 21048.2209 0.0000 0.0000 45307.7484 -222593.2982 164.8171 -267901.0466 -222091.6063 164.8171 -398.0877 -2592.7755 921491.4634 -398.0877 -2592.7755 ENERGY: 196 19755.8660 19594.9320 5717.4229 183.5644 -332319.6951 21082.8578 0.0000 0.0000 43603.6155 -222381.4364 158.6180 -265985.0519 -222096.3130 158.6180 -1480.5940 -2574.8093 921491.4634 -1480.5940 -2574.8093 ENERGY: 197 21700.3669 19122.7580 5714.1451 184.7200 -332668.2731 21129.4587 0.0000 0.0000 42574.3654 -222242.4590 154.8738 -264816.8244 -222086.7183 154.8738 -3040.7437 -2596.5495 921491.4634 -3040.7437 -2596.5495 ENERGY: 198 21224.0061 18800.3006 5711.3574 186.3640 -333385.4999 21161.1533 0.0000 0.0000 43911.2862 -222391.0323 159.7372 -266302.3185 -222090.4395 159.7372 -4381.6809 -2646.7680 921491.4634 -4381.6809 -2646.7680 ENERGY: 199 20113.4049 18634.4040 5710.3429 188.2374 -334151.8588 21182.1776 0.0000 0.0000 45722.9587 -222600.3333 166.3276 -268323.2920 -222093.2754 166.3276 -5152.2286 -2691.5413 921491.4634 -5152.2286 -2691.5413 LDB: ============= START OF LOAD BALANCING ============== 97.8526 LDB: Largest compute 200 load 0.423868 is 1.2% of average load 36.615142 LDB: Average compute 0.051311 is 0.1% of average load 36.615142 LDB: TIME 97.8545 LOAD: AVG 36.6151 MAX 37.5979 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.42 MB LDB: TIME 97.8566 LOAD: AVG 36.6151 MAX 37.4914 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.42 MB LDB: ============== END OF LOAD BALANCING =============== 97.8584 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 97.8615 Info: Initial time: 4 CPUs 0.470191 s/step 5.44203 days/ns 3221.25 MB memory TIMING: 200 CPU: 95.3049, 0.469958/step Wall: 95.3049, 0.469958/step, 0.0391632 hours remaining, 3221.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 21073.6837 18595.6350 5711.8747 190.0258 -334670.2811 21209.9247 0.0000 0.0000 45319.1600 -222569.9773 164.8586 -267889.1373 -222114.5246 164.8586 -5241.8526 -2703.6813 921491.4634 -5241.8526 -2703.6813 ENERGY: 201 23380.1028 18674.3334 5716.2802 191.4189 -334751.7131 21239.1340 0.0000 0.0000 43222.4694 -222327.9744 157.2315 -265550.4438 -222100.1080 157.2315 -4546.2005 -2661.1900 921491.4634 -4546.2005 -2661.1900 ENERGY: 202 23622.8115 18850.8451 5722.5980 192.1474 -334305.3006 21243.2751 0.0000 0.0000 42432.5587 -222241.0648 154.3580 -264673.6235 -222096.8292 154.3580 -3005.0518 -2588.0014 921491.4634 -3005.0518 -2588.0014 ENERGY: 203 20743.8944 19130.0391 5729.2400 192.0764 -333501.9372 21215.8253 0.0000 0.0000 44059.6984 -222431.1636 160.2771 -266490.8620 -222093.6428 160.2771 -1046.8257 -2512.4435 921491.4634 -1046.8257 -2512.4435 ENERGY: 204 17862.6123 19486.9557 5734.1463 191.2124 -332722.2199 21188.8402 0.0000 0.0000 45629.4718 -222628.9812 165.9875 -268258.4529 -222116.7004 165.9875 452.9933 -2462.2930 921491.4634 452.9933 -2462.2930 ENERGY: 205 18189.0790 19868.9414 5735.7153 189.6741 -332398.2550 21197.9185 0.0000 0.0000 44690.7148 -222526.2119 162.5725 -267216.9267 -222099.8063 162.5725 731.8535 -2447.6354 921491.4634 731.8535 -2447.6354 ENERGY: 206 20668.8900 20170.9986 5732.9811 187.6404 -332716.3434 21241.8390 0.0000 0.0000 42439.0584 -222274.9359 154.3816 -264713.9943 -222100.3399 154.3816 -230.6569 -2488.2938 921491.4634 -230.6569 -2488.2938 ENERGY: 207 21693.8032 20338.2891 5726.5434 185.3060 -333603.9792 21289.9000 0.0000 0.0000 42143.6913 -222226.4461 153.3072 -264370.1374 -222103.0934 153.3072 -1896.3479 -2585.9684 921491.4634 -1896.3479 -2585.9684 ENERGY: 208 20293.2704 20371.8903 5718.1572 182.8654 -334789.2378 21322.2409 0.0000 0.0000 44428.6269 -222472.1867 161.6191 -266900.8135 -222122.6316 161.6191 -3669.0644 -2719.7952 921491.4634 -3669.0644 -2719.7952 ENERGY: 209 19428.8172 20325.0059 5710.3389 180.5135 -335910.2413 21349.5043 0.0000 0.0000 46273.6799 -222642.3817 168.3309 -268916.0616 -222106.7902 168.3309 -5197.7275 -2836.6306 921491.4634 -5197.7275 -2836.6306 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 21385.1734 20194.2569 5705.3139 178.4614 -336615.7768 21385.1095 0.0000 0.0000 45251.4334 -222516.0283 164.6123 -267767.4617 -222108.2018 164.6123 -6091.3664 -2896.2628 921491.4634 -6091.3664 -2896.2628 ENERGY: 211 24099.1927 19985.8632 5704.9373 176.9105 -336667.8926 21415.1476 0.0000 0.0000 43031.7285 -222254.1130 156.5376 -265285.8415 -222106.8543 156.5376 -5900.2978 -2885.1011 921491.4634 -5900.2978 -2885.1011 ENERGY: 212 23739.2708 19730.8222 5710.0295 176.0352 -336013.6226 21412.5981 0.0000 0.0000 42995.1638 -222249.7029 156.4046 -265244.8667 -222104.2321 156.4046 -4424.1002 -2820.3211 921491.4634 -4424.1002 -2820.3211 ENERGY: 213 20150.2159 19524.5248 5720.1722 175.9508 -334874.6443 21380.5550 0.0000 0.0000 45418.7805 -222504.4450 165.2210 -267923.2255 -222097.3838 165.2210 -2174.3117 -2725.0842 921491.4634 -2174.3117 -2725.0842 ENERGY: 214 17315.5528 19421.7448 5733.3059 176.6827 -333645.3936 21358.4484 0.0000 0.0000 46958.4702 -222681.1888 170.8220 -269639.6590 -222093.7410 170.8220 -143.6685 -2626.0579 921491.4634 -143.6685 -2626.0579 ENERGY: 215 18210.5054 19441.9743 5746.5772 178.1492 -332787.3323 21379.5595 0.0000 0.0000 45302.6746 -222527.8920 164.7987 -267830.5666 -222091.0450 164.7987 784.0014 -2554.0369 921491.4634 784.0014 -2554.0369 ENERGY: 216 20973.4716 19522.5062 5756.9571 180.1770 -332560.1060 21436.4834 0.0000 0.0000 42442.1788 -222248.3319 154.3930 -264690.5107 -222073.6157 154.3930 420.9901 -2541.5429 921491.4634 420.9901 -2541.5429 ENERGY: 217 21778.3868 19581.4820 5762.2416 182.5517 -333010.6758 21497.2704 0.0000 0.0000 41983.6750 -222225.0683 152.7251 -264208.7433 -222064.4465 152.7251 -882.1700 -2598.7244 921491.4634 -882.1700 -2598.7244 ENERGY: 218 20165.9159 19540.0891 5761.2415 184.9927 -333856.1147 21546.6559 0.0000 0.0000 44178.6835 -222478.5361 160.7099 -266657.2196 -222068.8155 160.7099 -2628.0654 -2703.9747 921491.4634 -2628.0654 -2703.9747 ENERGY: 219 19429.8641 19413.3932 5754.3577 187.2447 -334778.0709 21596.8807 0.0000 0.0000 45751.9297 -222644.4008 166.4329 -268396.3304 -222073.1720 166.4329 -4457.7334 -2810.5237 921491.4634 -4457.7334 -2810.5237 TIMING: 220 CPU: 104.734, 0.471476/step Wall: 104.734, 0.471476/step, 0.0366703 hours remaining, 3221.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 21580.9144 19260.1137 5743.1672 189.1021 -335473.8433 21655.3183 0.0000 0.0000 44539.5739 -222505.6538 162.0227 -267045.2277 -222092.6291 162.0227 -5898.3513 -2876.6578 921491.4634 -5898.3513 -2876.6578 ENERGY: 221 24234.7390 19146.8279 5730.1601 190.4777 -335718.7275 21699.4243 0.0000 0.0000 42467.0190 -222250.0795 154.4833 -264717.0985 -222077.7837 154.4833 -6342.7098 -2884.3553 921491.4634 -6342.7098 -2884.3553 ENERGY: 222 23735.1223 19085.7308 5717.7679 191.2893 -335388.9913 21700.3075 0.0000 0.0000 42702.0389 -222256.7345 155.3383 -264958.7735 -222075.6640 155.3383 -5368.7278 -2838.7017 921491.4634 -5368.7278 -2838.7017 ENERGY: 223 20286.4335 19110.8426 5708.3528 191.5579 -334633.3911 21665.5240 0.0000 0.0000 45168.7531 -222501.9272 164.3115 -267670.6803 -222072.2459 164.3115 -3322.8075 -2753.9475 921491.4634 -3322.8075 -2753.9475 ENERGY: 224 17721.9817 19276.3017 5703.4615 191.3517 -333831.1557 21637.4891 0.0000 0.0000 46650.8780 -222649.6919 169.7031 -269300.5699 -222098.2849 169.7031 -1151.0968 -2650.6855 921491.4634 -1151.0968 -2650.6855 ENERGY: 225 18451.5607 19639.7348 5703.5482 190.8347 -333424.4646 21647.4587 0.0000 0.0000 45301.5805 -222489.7471 164.7947 -267791.3276 -222079.9382 164.7947 226.2573 -2563.9720 921491.4634 226.2573 -2563.9720 ENERGY: 226 20569.7731 20147.6375 5707.2430 190.0457 -333606.5694 21686.9379 0.0000 0.0000 43034.1677 -222270.7645 156.5465 -265304.9323 -222078.6806 156.5465 530.9032 -2526.3324 921491.4634 530.9032 -2526.3324 ENERGY: 227 21011.1677 20670.4533 5712.3895 189.0769 -334317.7220 21728.2282 0.0000 0.0000 42721.7943 -222284.6121 155.4101 -265006.4064 -222080.2100 155.4101 -104.6491 -2553.6075 921491.4634 -104.6491 -2553.6075 ENERGY: 228 19866.2930 21035.8345 5716.6482 188.0080 -335312.4267 21761.2922 0.0000 0.0000 44242.5383 -222501.8125 160.9422 -266744.3508 -222102.7894 160.9422 -1440.0184 -2625.9673 921491.4634 -1440.0184 -2625.9673 ENERGY: 229 19874.0814 21137.5588 5718.5477 187.0043 -336264.4467 21796.8118 0.0000 0.0000 44976.5834 -222573.8593 163.6124 -267550.4427 -222086.0492 163.6124 -3234.4609 -2710.7215 921491.4634 -3234.4609 -2710.7215 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 21999.2455 20926.2538 5717.1889 185.9786 -336838.6563 21834.6449 0.0000 0.0000 43751.0551 -222424.2896 159.1543 -266175.3446 -222088.6911 159.1543 -4902.3780 -2766.0557 921491.4634 -4902.3780 -2766.0557 ENERGY: 231 23806.6616 20470.3273 5713.0793 184.9073 -336794.0749 21849.7232 0.0000 0.0000 42506.4014 -222262.9749 154.6266 -264769.3763 -222089.4824 154.6266 -5730.6841 -2773.7615 921491.4634 -5730.6841 -2773.7615 ENERGY: 232 22812.6529 19886.6602 5707.7133 183.7520 -336072.1012 21820.0134 0.0000 0.0000 43315.5692 -222345.7402 157.5701 -265661.3094 -222098.2755 157.5701 -5301.5936 -2731.4986 921491.4634 -5301.5936 -2731.4986 ENERGY: 233 20035.6403 19318.2043 5703.4910 182.6157 -334889.2827 21760.7374 0.0000 0.0000 45350.0986 -222538.4954 164.9712 -267888.5940 -222089.6823 164.9712 -3899.2115 -2646.7386 921491.4634 -3899.2115 -2646.7386 ENERGY: 234 18553.6064 18856.0076 5702.3325 181.3395 -333642.4870 21712.9297 0.0000 0.0000 46049.0872 -222587.1840 167.5139 -268636.2713 -222086.3331 167.5139 -2187.7192 -2534.9736 921491.4634 -2187.7192 -2534.9736 ENERGY: 235 19419.0963 18603.4161 5705.8180 179.9133 -332789.1748 21702.6094 0.0000 0.0000 44750.4958 -222427.8258 162.7900 -267178.3216 -222083.1204 162.7900 -820.1736 -2429.4349 921491.4634 -820.1736 -2429.4349 ENERGY: 236 20566.0777 18629.1001 5714.2865 178.3391 -332585.8846 21721.5011 0.0000 0.0000 43477.4014 -222299.1788 158.1588 -265776.5802 -222073.0120 158.1588 -108.6483 -2371.7044 921491.4634 -108.6483 -2371.7044 ENERGY: 237 20196.0059 18940.2031 5726.8243 176.7459 -333068.3186 21749.0155 0.0000 0.0000 43898.3779 -222381.1460 159.6902 -266279.5239 -222063.3606 159.6902 -172.1589 -2373.2012 921491.4634 -172.1589 -2373.2012 ENERGY: 238 19419.4415 19404.0884 5740.6977 175.0128 -333964.3152 21778.9042 0.0000 0.0000 44901.2435 -222544.9271 163.3384 -267446.1706 -222065.9778 163.3384 -987.6015 -2425.5310 921491.4634 -987.6015 -2425.5310 ENERGY: 239 20428.8617 19846.5440 5752.8836 173.1946 -334966.8377 21816.7508 0.0000 0.0000 44416.4633 -222532.1398 161.5749 -266948.6030 -222068.9826 161.5749 -2385.1782 -2499.0796 921491.4634 -2385.1782 -2499.0796 TIMING: 240 CPU: 114.153, 0.470912/step Wall: 114.153, 0.470912/step, 0.0340103 hours remaining, 3221.250000 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 22861.0419 20119.9136 5760.6910 171.4213 -335766.3625 21854.4252 0.0000 0.0000 42641.4775 -222357.3921 155.1180 -264998.8696 -222074.0954 155.1180 -3844.9085 -2568.3896 921491.4634 -3844.9085 -2568.3896 ENERGY: 241 23920.0051 20195.4874 5762.7124 169.9828 -336129.3251 21865.1031 0.0000 0.0000 41957.8934 -222258.1409 152.6313 -264216.0343 -222063.9160 152.6313 -4724.4491 -2616.3453 921491.4634 -4724.4491 -2616.3453 ENERGY: 242 22110.7715 20111.8209 5758.5348 169.0441 -335904.8194 21831.0566 0.0000 0.0000 43526.8717 -222396.7197 158.3388 -265923.5914 -222063.5738 158.3388 -4623.1688 -2633.0913 921491.4634 -4623.1688 -2633.0913 ENERGY: 243 19462.3620 19969.6446 5749.3614 168.8705 -335233.7066 21770.4747 0.0000 0.0000 45537.0687 -222575.9247 165.6513 -268112.9935 -222061.6676 165.6513 -3760.4504 -2614.6992 921491.4634 -3760.4504 -2614.6992 ENERGY: 244 18822.2463 19849.3935 5737.4544 169.6534 -334482.6010 21720.5675 0.0000 0.0000 45629.1661 -222554.1197 165.9864 -268183.2858 -222078.7774 165.9864 -2667.7297 -2573.2150 921491.4634 -2667.7297 -2573.2150 ENERGY: 245 20148.2367 19811.7600 5725.7785 171.4559 -334087.5947 21701.2469 0.0000 0.0000 44168.5247 -222360.5921 160.6730 -266529.1168 -222068.6369 160.6730 -1771.6901 -2533.5454 921491.4634 -1771.6901 -2533.5454 ENERGY: 246 20878.5481 19853.7025 5716.8932 174.1558 -334213.1208 21705.0850 0.0000 0.0000 43600.4181 -222284.3181 158.6063 -265884.7362 -222067.4299 158.6063 -1173.7930 -2523.3912 921491.4634 -1173.7930 -2523.3912 ENERGY: 247 19868.5289 19979.6440 5712.7400 177.5412 -334802.1845 21719.8454 0.0000 0.0000 44912.1909 -222431.6940 163.3782 -267343.8850 -222068.1397 163.3782 -983.0001 -2552.5930 921491.4634 -983.0001 -2552.5930 ENERGY: 248 19035.4927 20164.4297 5713.8450 181.3144 -335623.1354 21746.4310 0.0000 0.0000 46185.9359 -222595.6867 168.0117 -268781.6227 -222090.3129 168.0117 -1359.1248 -2608.3066 921491.4634 -1359.1248 -2608.3066 ENERGY: 249 20484.3305 20353.6194 5719.1623 185.0800 -336433.0067 21788.9033 0.0000 0.0000 45370.8151 -222531.0961 165.0466 -267901.9112 -222082.9713 165.0466 -2308.0287 -2671.2385 921491.4634 -2308.0287 -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 23155.2055 20422.5256 5726.1009 188.5682 -336907.4409 21832.9289 0.0000 0.0000 43252.1658 -222329.9460 157.3395 -265582.1118 -222084.2881 157.3395 -3365.2095 -2722.3879 921491.4634 -3365.2095 -2722.3879 ENERGY: 251 24002.1397 20302.5996 5731.6573 191.5295 -336816.8447 21849.8673 0.0000 0.0000 42475.2391 -222263.8123 154.5132 -264739.0514 -222084.8992 154.5132 -3958.0338 -2753.0723 921491.4634 -3958.0338 -2753.0723 ENERGY: 252 21994.9041 20013.1598 5733.2541 193.8023 -336093.2675 21826.9295 0.0000 0.0000 43905.3718 -222425.8459 159.7157 -266331.2177 -222091.3308 159.7157 -3843.4680 -2758.0338 921491.4634 -3843.4680 -2758.0338 ENERGY: 253 19499.8637 19667.1121 5729.5496 195.2411 -334977.1806 21784.0536 0.0000 0.0000 45520.0190 -222581.3415 165.5893 -268101.3605 -222082.7208 165.5893 -3300.1271 -2735.8131 921491.4634 -3300.1271 -2735.8131 ENERGY: 254 19073.0880 19348.2295 5720.5008 195.9622 -333839.8797 21752.6524 0.0000 0.0000 45220.9194 -222528.5274 164.5013 -267749.4469 -222080.4689 164.5013 -2707.1335 -2696.1700 921491.4634 -2707.1335 -2696.1700 ENERGY: 255 20324.2310 19109.4101 5707.6062 196.0620 -333099.9233 21746.1515 0.0000 0.0000 43667.4212 -222349.0413 158.8501 -266016.4625 -222078.3978 158.8501 -2282.5424 -2662.7814 921491.4634 -2282.5424 -2662.7814 ENERGY: 256 20899.4410 18950.9578 5693.4518 195.6570 -332975.5973 21757.6847 0.0000 0.0000 43181.1611 -222297.2439 157.0812 -265478.4051 -222071.2741 157.0812 -2042.2409 -2664.5198 921491.4634 -2042.2409 -2664.5198 ENERGY: 257 20029.5655 18878.1873 5681.1759 194.7976 -333481.0041 21780.2419 0.0000 0.0000 44488.5467 -222428.4892 161.8371 -266917.0359 -222060.1685 161.8371 -2035.5363 -2692.1442 921491.4634 -2035.5363 -2692.1442 ENERGY: 258 19453.5868 18882.0667 5673.2911 193.6684 -334373.1546 21817.5077 0.0000 0.0000 45796.2577 -222556.7763 166.5942 -268353.0340 -222062.0609 166.5942 -2331.2329 -2737.1920 921491.4634 -2331.2329 -2737.1920 ENERGY: 259 20717.7708 18984.1030 5671.3007 192.3773 -335369.5279 21871.0065 0.0000 0.0000 45431.1555 -222501.8140 165.2661 -267932.9695 -222063.7308 165.2661 -2890.3671 -2780.4961 921491.4634 -2890.3671 -2780.4961 TIMING: 260 CPU: 123.564, 0.470558/step Wall: 123.564, 0.470558/step, 0.0313705 hours remaining, 3221.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 22744.9541 19188.2463 5675.1876 191.0393 -336169.7729 21924.7892 0.0000 0.0000 44083.4306 -222362.1258 160.3634 -266445.5564 -222069.6815 160.3634 -3407.4793 -2810.9878 921491.4634 -3407.4793 -2810.9878 ENERGY: 261 23215.5571 19485.4656 5683.6413 189.7700 -336523.9800 21953.3901 0.0000 0.0000 43676.0233 -222320.1325 158.8814 -265996.1558 -222052.8238 158.8814 -3555.3694 -2822.8648 921491.4634 -3555.3694 -2822.8648 ENERGY: 262 21606.2723 19814.6778 5694.0656 188.7122 -336291.7859 21947.6073 0.0000 0.0000 44601.6345 -222438.8162 162.2485 -267040.4507 -222052.4325 162.2485 -3214.7559 -2810.4637 921491.4634 -3214.7559 -2810.4637 ENERGY: 263 19781.1227 20140.5623 5703.8103 187.9445 -335614.9713 21924.4739 0.0000 0.0000 45349.7770 -222527.2806 164.9700 -267877.0576 -222051.1549 164.9700 -2647.8114 -2773.3903 921491.4634 -2647.8114 -2773.3903 ENERGY: 264 19385.2258 20436.4306 5710.6950 187.5052 -334855.9511 21907.7771 0.0000 0.0000 44751.4784 -222476.8389 162.7936 -267228.3173 -222069.1984 162.7936 -2191.1926 -2723.5294 921491.4634 -2191.1926 -2723.5294 ENERGY: 265 19946.8414 20681.9927 5713.6241 187.4392 -334395.6633 21906.0162 0.0000 0.0000 43607.6375 -222352.1121 158.6326 -265959.7496 -222054.3372 158.6326 -2038.0573 -2683.6035 921491.4634 -2038.0573 -2683.6035 ENERGY: 266 20048.7900 20788.8701 5712.1327 187.6137 -334399.4578 21914.4804 0.0000 0.0000 43399.3797 -222348.1913 157.8750 -265747.5709 -222054.3635 157.8750 -2130.7242 -2664.5957 921491.4634 -2130.7242 -2664.5957 ENERGY: 267 19648.0908 20691.2679 5707.0583 187.8501 -334831.4857 21930.8373 0.0000 0.0000 44220.2167 -222446.1646 160.8610 -266666.3814 -222055.6585 160.8610 -2435.4236 -2662.6784 921491.4634 -2435.4236 -2662.6784 ENERGY: 268 19962.9162 20375.7516 5700.1930 187.9286 -335513.7451 21959.1256 0.0000 0.0000 44823.5376 -222504.2925 163.0557 -267327.8301 -222075.9876 163.0557 -2903.2127 -2658.6181 921491.4634 -2903.2127 -2658.6181 ENERGY: 269 21396.7813 19927.1702 5694.0390 187.7639 -336221.0662 21997.2159 0.0000 0.0000 44586.5100 -222431.5859 162.1935 -267018.0958 -222066.1974 162.1935 -3401.4130 -2647.2950 921491.4634 -3401.4130 -2647.2950 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 22620.1931 19450.9167 5690.3173 187.1618 -336650.6774 22028.8069 0.0000 0.0000 44308.0077 -222365.2739 161.1804 -266673.2815 -222067.0435 161.1804 -3583.3634 -2617.7583 921491.4634 -3583.3634 -2617.7583 ENERGY: 271 22345.5821 19078.8065 5690.0209 186.1610 -336571.7890 22035.2499 0.0000 0.0000 44829.4473 -222406.5212 163.0772 -267235.9685 -222066.8386 163.0772 -3261.2174 -2569.2622 921491.4634 -3261.2174 -2569.2622 ENERGY: 272 21021.5583 18896.0661 5692.8269 184.9335 -335921.4612 22015.0578 0.0000 0.0000 45607.7076 -222503.3111 165.9083 -268111.0187 -222081.1572 165.9083 -2551.9683 -2501.8805 921491.4634 -2551.9683 -2501.8805 ENERGY: 273 20123.2135 18932.9080 5697.5118 183.8526 -334925.7010 21985.5294 0.0000 0.0000 45502.7161 -222499.9696 165.5264 -268002.6857 -222069.0459 165.5264 -1837.1974 -2434.6760 921491.4634 -1837.1974 -2434.6760 ENERGY: 274 20074.7415 19121.4862 5701.6806 183.0070 -333931.6256 21965.2975 0.0000 0.0000 44478.5176 -222406.8952 161.8006 -266885.4128 -222066.8029 161.8006 -1366.5212 -2384.6634 921491.4634 -1366.5212 -2384.6634 ENERGY: 275 20005.4316 19374.0681 5703.3424 182.5376 -333318.5602 21960.8297 0.0000 0.0000 43741.9683 -222350.3825 159.1213 -266092.3508 -222065.7693 159.1213 -1269.7931 -2374.8869 921491.4634 -1269.7931 -2374.8869 ENERGY: 276 19401.8502 19594.7509 5701.2547 182.4904 -333292.1281 21971.0408 0.0000 0.0000 44028.5271 -222412.2141 160.1637 -266440.7412 -222072.9396 160.1637 -1580.1301 -2417.6041 921491.4634 -1580.1301 -2417.6041 ENERGY: 277 19149.2974 19724.7161 5695.5210 182.9396 -333864.3454 21997.2385 0.0000 0.0000 44632.8110 -222481.8218 162.3619 -267114.6328 -222061.0989 162.3619 -2311.7546 -2498.0545 921491.4634 -2311.7546 -2498.0545 ENERGY: 278 20199.4578 19713.7761 5686.9122 183.6585 -334821.1004 22041.3357 0.0000 0.0000 44532.2539 -222463.7062 161.9961 -266995.9601 -222063.4132 161.9961 -3254.8158 -2593.7697 921491.4634 -3254.8158 -2593.7697 ENERGY: 279 21984.3649 19593.9432 5677.5176 184.5187 -335888.5801 22096.4197 0.0000 0.0000 43975.0880 -222376.7280 159.9693 -266351.8160 -222065.2024 159.9693 -4044.3214 -2682.8390 921491.4634 -4044.3214 -2682.8390 TIMING: 280 CPU: 132.958, 0.469721/step Wall: 132.958, 0.469721/step, 0.0287052 hours remaining, 3221.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 22859.3229 19458.4367 5670.0026 185.3899 -336752.6635 22145.1352 0.0000 0.0000 44066.7338 -222367.6423 160.3027 -266434.3761 -222073.4251 160.3027 -4286.3895 -2748.0548 921491.4634 -4286.3895 -2748.0548 ENERGY: 281 22172.5958 19445.1183 5667.0588 186.2206 -337154.6804 22172.1190 0.0000 0.0000 45063.2422 -222448.3257 163.9277 -267511.5679 -222064.8523 163.9277 -3881.2952 -2782.5904 921491.4634 -3881.2952 -2782.5904 ENERGY: 282 20943.7897 19615.5379 5669.9796 186.8360 -336942.5036 22176.7653 0.0000 0.0000 45823.3369 -222526.2582 166.6927 -268349.5951 -222063.3320 166.6927 -2992.3271 -2779.3670 921491.4634 -2992.3271 -2779.3670 ENERGY: 283 20432.1059 19966.6615 5678.8137 187.1634 -336251.9202 22171.0646 0.0000 0.0000 45328.8520 -222487.2591 164.8939 -267816.1111 -222060.8464 164.8939 -2008.7736 -2748.2308 921491.4634 -2008.7736 -2748.2308 ENERGY: 284 20506.3997 20401.8822 5692.0830 187.1346 -335412.6298 22166.2908 0.0000 0.0000 44071.4481 -222387.3915 160.3198 -266458.8396 -222061.5541 160.3198 -1267.2790 -2712.3902 921491.4634 -1267.2790 -2712.3902 ENERGY: 285 20203.3286 20789.9629 5707.3564 186.7145 -334827.1965 22167.0164 0.0000 0.0000 43418.2631 -222354.5546 157.9437 -265772.8176 -222053.5967 157.9437 -1010.8438 -2700.0820 921491.4634 -1010.8438 -2700.0820 ENERGY: 286 19396.6310 20966.5622 5721.5031 185.8229 -334658.1148 22176.6861 0.0000 0.0000 43785.6881 -222425.2213 159.2803 -266210.9094 -222054.0583 159.2803 -1306.7503 -2717.2847 921491.4634 -1306.7503 -2717.2847 ENERGY: 287 19176.1192 20856.7822 5731.9346 184.4714 -334918.1480 22200.2908 0.0000 0.0000 44282.9437 -222485.6060 161.0892 -266768.5497 -222055.7254 161.0892 -2148.9614 -2753.3344 921491.4634 -2148.9614 -2753.3344 ENERGY: 288 20263.2089 20475.2851 5736.9557 182.7335 -335468.3148 22237.9036 0.0000 0.0000 44116.9904 -222455.2377 160.4855 -266572.2281 -222066.9054 160.4855 -3310.5880 -2790.1554 921491.4634 -3310.5880 -2790.1554 ENERGY: 289 21886.4834 19928.6978 5736.1905 180.7560 -336126.9122 22279.0688 0.0000 0.0000 43733.4513 -222382.2643 159.0903 -266115.7156 -222062.2725 159.0903 -4368.9815 -2809.8749 921491.4634 -4368.9815 -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 22615.9844 19325.5265 5730.3279 178.6973 -336571.4573 22308.2173 0.0000 0.0000 44027.4235 -222385.2804 160.1597 -266412.7039 -222063.4685 160.1597 -4815.3286 -2796.0390 921491.4634 -4815.3286 -2796.0390 ENERGY: 291 22115.7702 18802.2908 5721.4122 176.7646 -336554.3556 22315.5628 0.0000 0.0000 44963.0866 -222459.4684 163.5634 -267422.5550 -222063.1776 163.5634 -4450.6673 -2738.1108 921491.4634 -4450.6673 -2738.1108 ENERGY: 292 21262.5909 18472.4015 5712.2431 175.1751 -335987.2699 22302.8782 0.0000 0.0000 45560.3453 -222501.6357 165.7360 -268061.9810 -222072.5163 165.7360 -3435.4155 -2639.3512 921491.4634 -3435.4155 -2639.3512 ENERGY: 293 20783.4659 18411.7342 5705.7252 174.1484 -335092.9705 22279.1180 0.0000 0.0000 45283.4160 -222455.3627 164.7286 -267738.7788 -222061.5457 164.7286 -2166.7335 -2517.2544 921491.4634 -2166.7335 -2517.2544 ENERGY: 294 20398.6126 18589.6437 5703.5791 173.8101 -334179.1786 22254.0798 0.0000 0.0000 44662.2338 -222397.2195 162.4689 -267059.4533 -222058.8853 162.4689 -1006.6041 -2405.5592 921491.4634 -1006.6041 -2405.5592 ENERGY: 295 19706.6741 18924.3584 5706.2255 174.2141 -333602.5016 22236.6567 0.0000 0.0000 44449.5912 -222404.7816 161.6954 -266854.3728 -222057.5863 161.6954 -311.5566 -2335.1538 921491.4634 -311.5566 -2335.1538 ENERGY: 296 19122.8992 19301.4534 5712.5929 175.3096 -333576.4727 22236.1188 0.0000 0.0000 44573.6028 -222454.4960 162.1465 -267028.0988 -222067.3940 162.1465 -347.2084 -2322.9740 921491.4634 -347.2084 -2322.9740 ENERGY: 297 19439.7491 19641.8019 5720.7182 176.9777 -334148.9756 22258.2523 0.0000 0.0000 44466.2677 -222445.2087 161.7561 -266911.4764 -222050.8188 161.7561 -1189.5388 -2359.0875 921491.4634 -1189.5388 -2359.0875 ENERGY: 298 20578.5047 19886.6666 5727.8935 178.9488 -335137.5242 22299.1409 0.0000 0.0000 44067.5344 -222398.8352 160.3056 -266466.3696 -222053.6276 160.3056 -2519.0815 -2427.9309 921491.4634 -2519.0815 -2427.9309 ENERGY: 299 21598.9656 20050.9662 5731.9440 180.9390 -336266.8207 22346.0657 0.0000 0.0000 43977.6323 -222380.3079 159.9785 -266357.9402 -222056.3729 159.9785 -3820.1265 -2506.2688 921491.4634 -3820.1265 -2506.2688 LDB: ============= START OF LOAD BALANCING ============== 144.92 LDB: Largest compute 200 load 0.526217 is 1.2% of average load 45.700355 LDB: Average compute 0.064051 is 0.1% of average load 45.700355 LDB: TIME 144.922 LOAD: AVG 45.7004 MAX 47.059 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.08 MB LDB: TIME 144.923 LOAD: AVG 45.7004 MAX 47.059 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3222.08 MB LDB: TIME 144.928 LOAD: AVG 45.7004 MAX 46.2046 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.08 MB LDB: ============== END OF LOAD BALANCING =============== 144.929 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 144.93 Info: Initial time: 4 CPUs 0.470286 s/step 5.44312 days/ns 3222.08 MB memory TIMING: 300 CPU: 142.343, 0.46925/step Wall: 142.343, 0.46925/step, 0.0260694 hours remaining, 3222.078125 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 21869.9882 20174.1890 5731.6695 182.6816 -337209.9034 22385.4779 0.0000 0.0000 44423.7998 -222442.0975 161.6016 -266865.8973 -222076.5871 161.6016 -4600.9409 -2563.6019 921491.4634 -4600.9409 -2563.6019 ENERGY: 301 21754.7698 20299.7852 5727.3852 184.0330 -337665.1003 22409.6626 0.0000 0.0000 44817.7467 -222471.7177 163.0346 -267289.4644 -222059.2471 163.0346 -4657.8463 -2584.2293 921491.4634 -4657.8463 -2584.2293 ENERGY: 302 21723.0647 20395.7907 5720.2599 184.8676 -337483.0154 22416.9291 0.0000 0.0000 44599.2671 -222442.8363 162.2399 -267042.1034 -222057.3402 162.2399 -3958.8648 -2554.2736 921491.4634 -3958.8648 -2554.2736 ENERGY: 303 21512.5326 20430.0800 5712.5286 185.2198 -336784.9551 22409.2048 0.0000 0.0000 44154.6911 -222380.6982 160.6226 -266535.3893 -222054.2091 160.6226 -2717.2717 -2487.9822 921491.4634 -2717.2717 -2487.9822 ENERGY: 304 20579.5054 20379.6043 5706.6112 185.2163 -335895.7343 22392.3086 0.0000 0.0000 44259.5534 -222392.9351 161.0041 -266652.4885 -222063.7238 161.0041 -1310.8208 -2411.5371 921491.4634 -1310.8208 -2411.5371 ENERGY: 305 19294.2487 20267.1924 5704.5649 185.0761 -335184.3675 22377.9875 0.0000 0.0000 44903.5552 -222451.7427 163.3468 -267355.2979 -222049.0631 163.3468 -285.4664 -2359.8439 921491.4634 -285.4664 -2359.8439 ENERGY: 306 18813.6234 20091.4460 5706.8792 184.8700 -334861.4713 22380.1169 0.0000 0.0000 45195.6070 -222488.9289 164.4092 -267684.5359 -222048.9454 164.4092 -34.4475 -2342.9900 921491.4634 -34.4475 -2342.9900 ENERGY: 307 19699.8292 19880.2868 5712.8835 184.6555 -334994.2780 22404.6079 0.0000 0.0000 44676.1362 -222435.8790 162.5195 -267112.0152 -222050.4565 162.5195 -686.7126 -2362.0196 921491.4634 -686.7126 -2362.0196 ENERGY: 308 21066.5789 19666.1166 5720.7564 184.4262 -335495.7180 22443.3090 0.0000 0.0000 44039.4394 -222375.0915 160.2034 -266414.5309 -222060.2285 160.2034 -1960.6043 -2406.6006 921491.4634 -1960.6043 -2406.6006 ENERGY: 309 21696.0234 19507.1877 5728.2464 184.2113 -336171.4700 22480.8021 0.0000 0.0000 44190.3409 -222384.6582 160.7523 -266574.9991 -222050.0299 160.7523 -3383.0057 -2467.8899 921491.4634 -3383.0057 -2467.8899 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 21508.7274 19421.0237 5732.7586 183.9063 -336693.8612 22505.8456 0.0000 0.0000 44871.0068 -222470.5928 163.2284 -267341.5996 -222052.4942 163.2284 -4424.6315 -2515.2223 921491.4634 -4424.6315 -2515.2223 ENERGY: 311 21459.6723 19421.2606 5732.5580 183.4896 -336798.7868 22515.0559 0.0000 0.0000 44986.9608 -222499.7896 163.6502 -267486.7504 -222053.3072 163.6502 -4795.7695 -2523.0993 921491.4634 -4795.7695 -2523.0993 ENERGY: 312 21894.2737 19475.0867 5727.0398 182.9545 -336390.8679 22507.7149 0.0000 0.0000 44171.5549 -222432.2435 160.6840 -266603.7984 -222064.5096 160.6840 -4390.5734 -2479.7746 921491.4634 -4390.5734 -2479.7746 ENERGY: 313 21935.6982 19529.7471 5717.1323 182.3602 -335633.4778 22483.0130 0.0000 0.0000 43439.9889 -222345.5381 158.0227 -265785.5270 -222050.9858 158.0227 -3324.4413 -2406.1160 921491.4634 -3324.4413 -2406.1160 ENERGY: 314 20774.0371 19507.1857 5704.6248 181.6523 -334801.1008 22445.5164 0.0000 0.0000 43813.5136 -222374.5709 159.3815 -266188.0845 -222048.2695 159.3815 -1862.2381 -2326.9766 921491.4634 -1862.2381 -2326.9766 ENERGY: 315 19161.1202 19408.2597 5692.2116 180.8666 -334233.4706 22410.8358 0.0000 0.0000 44907.4427 -222472.7340 163.3609 -267380.1767 -222046.1401 163.3609 -549.3941 -2270.2360 921491.4634 -549.3941 -2270.2360 ENERGY: 316 18669.4292 19303.6209 5682.5271 180.0732 -334172.3648 22398.3989 0.0000 0.0000 45428.4346 -222509.8809 165.2562 -267938.3155 -222062.0713 165.2562 64.5861 -2251.8059 921491.4634 64.5861 -2251.8059 ENERGY: 317 19739.5967 19309.4454 5677.5265 179.4130 -334705.9342 22416.0669 0.0000 0.0000 44959.2152 -222424.6705 163.5493 -267383.8857 -222046.6272 163.5493 -296.1490 -2282.4174 921491.4634 -296.1490 -2282.4174 ENERGY: 318 21109.3876 19471.3045 5677.4840 178.9393 -335675.6981 22454.1810 0.0000 0.0000 44425.4197 -222358.9821 161.6075 -266784.4018 -222048.7808 161.6075 -1378.4202 -2356.1402 921491.4634 -1378.4202 -2356.1402 ENERGY: 319 21567.4385 19787.0344 5681.4413 178.7485 -336801.6072 22496.5474 0.0000 0.0000 44691.1805 -222399.2166 162.5742 -267090.3971 -222051.9253 162.5742 -2725.8799 -2457.2025 921491.4634 -2725.8799 -2457.2025 TIMING: 320 CPU: 151.563, 0.460987/step Wall: 151.563, 0.460987/step, 0.0230493 hours remaining, 3222.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 21393.3836 20196.2691 5687.3971 178.9168 -337738.1160 22532.5475 0.0000 0.0000 45250.4874 -222499.1144 164.6088 -267749.6019 -222076.2071 164.6088 -3895.6021 -2553.5001 921491.4634 -3895.6021 -2553.5001 ENERGY: 321 21615.1672 20628.0218 5693.0806 179.5146 -338181.7102 22557.3346 0.0000 0.0000 45018.7803 -222489.8111 163.7659 -267508.5914 -222064.2788 163.7659 -4609.2357 -2621.5361 921491.4634 -4609.2357 -2621.5361 ENERGY: 322 22179.0068 20957.0456 5696.1855 180.4970 -337965.9627 22565.0703 0.0000 0.0000 43989.5237 -222398.6337 160.0218 -266388.1574 -222063.6577 160.0218 -4596.8826 -2640.5011 921491.4634 -4596.8826 -2640.5011 ENERGY: 323 21976.7004 21085.8079 5695.4506 181.8003 -337194.0741 22550.8104 0.0000 0.0000 43361.4901 -222342.0146 157.7372 -265703.5047 -222061.4465 157.7372 -3808.3602 -2616.6942 921491.4634 -3808.3602 -2616.6942 ENERGY: 324 20558.5067 20952.0212 5690.8582 183.3007 -336170.3972 22520.5741 0.0000 0.0000 43857.2497 -222407.8865 159.5406 -266265.1363 -222068.7484 159.5406 -2506.6898 -2573.6930 921491.4634 -2506.6898 -2573.6930 ENERGY: 325 19096.1752 20584.7376 5683.7433 184.8441 -335297.0510 22494.0544 0.0000 0.0000 44763.3951 -222490.1012 162.8369 -267253.4964 -222060.9514 162.8369 -1264.0244 -2529.6545 921491.4634 -1264.0244 -2529.6545 ENERGY: 326 18959.6361 20052.8003 5675.9627 186.2078 -334820.0101 22490.4169 0.0000 0.0000 44971.8219 -222483.1644 163.5951 -267454.9864 -222059.6111 163.5951 -572.2142 -2503.0558 921491.4634 -572.2142 -2503.0558 ENERGY: 327 20020.7821 19506.2793 5669.7116 187.2139 -334851.2528 22513.0146 0.0000 0.0000 44550.7422 -222403.5091 162.0634 -266954.2513 -222059.8762 162.0634 -657.4992 -2506.5013 921491.4634 -657.4992 -2506.5013 ENERGY: 328 20934.1979 19092.0091 5666.7484 187.7399 -335303.4710 22549.7453 0.0000 0.0000 44493.2353 -222379.7951 161.8542 -266873.0304 -222061.7262 161.8542 -1393.2039 -2547.3518 921491.4634 -1393.2039 -2547.3518 ENERGY: 329 21066.6665 18910.0876 5668.0553 187.7546 -335996.4127 22586.9566 0.0000 0.0000 45124.3163 -222452.5758 164.1499 -267576.8920 -222059.3369 164.1499 -2499.2291 -2610.9951 921491.4634 -2499.2291 -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 18933.5042 5673.1988 187.2569 -336566.3118 22617.7580 0.0000 0.0000 45495.0144 -222516.8960 165.4984 -268011.9103 -222062.1153 165.4984 -3602.9589 -2673.3212 921491.4634 -3602.9589 -2673.3212 ENERGY: 331 21864.6855 19091.0592 5680.9136 186.3262 -336735.1752 22637.2716 0.0000 0.0000 44806.2161 -222468.7031 162.9927 -267274.9192 -222063.3974 162.9927 -4373.7647 -2707.8811 921491.4634 -4373.7647 -2707.8811 ENERGY: 332 22513.8606 19292.8541 5689.3391 185.0892 -336383.5022 22636.4045 0.0000 0.0000 43697.6283 -222368.3264 158.9600 -266065.9547 -222061.8463 158.9600 -4514.5069 -2704.7030 921491.4634 -4514.5069 -2704.7030 ENERGY: 333 21854.9973 19482.7898 5696.6505 183.7309 -335681.4583 22608.9730 0.0000 0.0000 43501.2416 -222353.0751 158.2456 -265854.3167 -222052.0755 158.2456 -3943.3085 -2666.2161 921491.4634 -3943.3085 -2666.2161 ENERGY: 334 20023.4848 19603.2616 5701.0454 182.3864 -334880.5302 22564.8643 0.0000 0.0000 44357.3050 -222448.1828 161.3597 -266805.4877 -222049.6963 161.3597 -2855.3037 -2607.1876 921491.4634 -2855.3037 -2607.1876 ENERGY: 335 18726.9582 19647.0451 5701.6423 181.1975 -334325.9456 22528.7346 0.0000 0.0000 45026.6262 -222513.7417 163.7945 -267540.3679 -222047.5434 163.7945 -1753.1268 -2542.6964 921491.4634 -1753.1268 -2542.6964 ENERGY: 336 19127.9134 19639.0997 5698.6022 180.2744 -334271.7857 22519.6998 0.0000 0.0000 44649.6645 -222456.5318 162.4232 -267106.1963 -222055.6203 162.4232 -1093.5005 -2488.8702 921491.4634 -1093.5005 -2488.8702 ENERGY: 337 20420.1634 19649.7065 5693.3319 179.7347 -334824.3560 22536.4223 0.0000 0.0000 43995.5994 -222349.3978 160.0439 -266344.9973 -222040.1027 160.0439 -1064.7183 -2460.5859 921491.4634 -1064.7183 -2460.5859 ENERGY: 338 21007.5746 19722.4644 5687.5590 179.5437 -335808.8623 22564.1945 0.0000 0.0000 44285.9169 -222361.6090 161.1000 -266647.5260 -222041.5960 161.1000 -1500.9499 -2462.8576 921491.4634 -1500.9499 -2462.8576 ENERGY: 339 20742.6010 19892.4866 5683.2969 179.6501 -336924.5162 22593.0218 0.0000 0.0000 45359.3476 -222474.1122 165.0048 -267833.4598 -222043.8632 165.0048 -2199.9376 -2485.1215 921491.4634 -2199.9376 -2485.1215 TIMING: 340 CPU: 160.776, 0.46063/step Wall: 160.776, 0.46063/step, 0.0204724 hours remaining, 3222.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 20898.6068 20139.5373 5681.9995 179.9656 -337821.3683 22621.7137 0.0000 0.0000 45758.5727 -222540.9728 166.4571 -268299.5455 -222070.3956 166.4571 -2966.9709 -2503.9485 921491.4634 -2966.9709 -2503.9485 ENERGY: 341 22051.8627 20407.8962 5684.3134 180.4786 -338209.1666 22646.3199 0.0000 0.0000 44797.5817 -222440.7141 162.9613 -267238.2958 -222054.5351 162.9613 -3585.3814 -2498.5443 921491.4634 -3585.3814 -2498.5443 ENERGY: 342 22895.9214 20582.1010 5689.2420 181.0293 -337942.4474 22653.2571 0.0000 0.0000 43612.4987 -222328.3979 158.6503 -265940.8966 -222054.3605 158.6503 -3711.7547 -2460.9855 921491.4634 -3711.7547 -2460.9855 ENERGY: 343 21993.5595 20596.8904 5695.1198 181.5548 -337132.3417 22633.1273 0.0000 0.0000 43686.5573 -222345.5326 158.9197 -266032.0899 -222053.2452 158.9197 -3217.8263 -2399.3476 921491.4634 -3217.8263 -2399.3476 ENERGY: 344 19898.5078 20447.2065 5699.9573 182.0106 -336095.2673 22596.5928 0.0000 0.0000 44790.9362 -222480.0560 162.9371 -267270.9923 -222071.3579 162.9371 -2338.1158 -2329.7491 921491.4634 -2338.1158 -2329.7491 ENERGY: 345 18694.7357 20199.0880 5702.3270 182.4513 -335224.1271 22568.7536 0.0000 0.0000 45351.4659 -222525.3056 164.9762 -267876.7715 -222058.0556 164.9762 -1576.2388 -2261.7959 921491.4634 -1576.2388 -2261.7959 ENERGY: 346 19350.9888 19892.9540 5701.0894 182.7368 -334783.0719 22565.1336 0.0000 0.0000 44652.5018 -222437.6674 162.4335 -267090.1691 -222056.8256 162.4335 -1239.3020 -2211.7780 921491.4634 -1239.3020 -2211.7780 ENERGY: 347 20669.8294 19583.9408 5696.3950 182.8447 -334881.4384 22581.1981 0.0000 0.0000 43831.1327 -222336.0976 159.4456 -266167.2303 -222056.9474 159.4456 -1358.8144 -2194.9211 921491.4634 -1358.8144 -2194.9211 ENERGY: 348 21062.2471 19315.9901 5689.3479 182.7918 -335425.6670 22604.2200 0.0000 0.0000 44195.9877 -222375.0823 160.7729 -266571.0700 -222064.0951 160.7729 -1766.2766 -2218.9157 921491.4634 -1766.2766 -2218.9157 ENERGY: 349 20718.9515 19143.3230 5681.9008 182.6959 -336197.3786 22630.4374 0.0000 0.0000 45349.6297 -222490.4404 164.9695 -267840.0700 -222056.3113 164.9695 -2336.6408 -2270.6250 921491.4634 -2336.6408 -2270.6250 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 21009.3452 19066.8675 5675.7227 182.5405 -336836.8360 22661.9754 0.0000 0.0000 45710.0738 -222530.3110 166.2807 -268240.3848 -222058.0880 166.2807 -2896.5510 -2326.8868 921491.4634 -2896.5510 -2326.8868 ENERGY: 351 22235.3181 19085.8715 5672.3994 182.3761 -337072.3453 22693.2956 0.0000 0.0000 44770.4139 -222432.6708 162.8625 -267203.0847 -222058.6359 162.8625 -3254.0188 -2369.0508 921491.4634 -3254.0188 -2369.0508 ENERGY: 352 22912.9249 19180.1283 5672.7329 182.2243 -336794.7864 22708.6918 0.0000 0.0000 43795.3995 -222342.6846 159.3156 -266138.0840 -222059.3902 159.3156 -3190.0138 -2394.0290 921491.4634 -3190.0138 -2394.0290 ENERGY: 353 21825.9775 19344.0939 5676.6445 182.1014 -336147.6556 22699.4231 0.0000 0.0000 44043.1859 -222376.2295 160.2170 -266419.4153 -222047.6766 160.2170 -2709.1542 -2407.4664 921491.4634 -2709.1542 -2407.4664 ENERGY: 354 19814.0379 19544.5094 5682.7361 181.9868 -335375.1829 22676.8664 0.0000 0.0000 44983.0760 -222491.9703 163.6361 -267475.0463 -222046.2246 163.6361 -2040.9898 -2415.4742 921491.4634 -2040.9898 -2415.4742 ENERGY: 355 18879.8415 19773.7511 5689.2466 181.9196 -334823.9961 22664.4418 0.0000 0.0000 45120.2682 -222514.5275 164.1351 -267634.7956 -222044.8386 164.1351 -1600.3168 -2424.6827 921491.4634 -1600.3168 -2424.6827 ENERGY: 356 19622.4368 20015.8111 5694.4280 181.9402 -334758.7696 22674.4076 0.0000 0.0000 44153.0888 -222416.6569 160.6168 -266569.7457 -222053.0965 160.6168 -1622.0262 -2446.8267 921491.4634 -1622.0262 -2446.8267 ENERGY: 357 20687.2711 20255.1057 5697.1708 182.0215 -335288.0650 22700.2946 0.0000 0.0000 43438.0179 -222328.1834 158.0156 -265766.2014 -222042.2334 158.0156 -2061.3607 -2486.6663 921491.4634 -2061.3607 -2486.6663 ENERGY: 358 20785.4066 20424.8431 5696.9833 182.1295 -336225.9484 22730.2415 0.0000 0.0000 44019.5824 -222386.7620 160.1311 -266406.3444 -222043.9949 160.1311 -2636.8582 -2541.3594 921491.4634 -2636.8582 -2541.3594 ENERGY: 359 20493.6442 20484.4986 5694.4425 182.1894 -337270.5934 22762.0664 0.0000 0.0000 45152.8980 -222500.8544 164.2538 -267653.7524 -222046.1005 164.2538 -3161.2179 -2593.4282 921491.4634 -3161.2179 -2593.4282 TIMING: 360 CPU: 169.98, 0.460242/step Wall: 169.98, 0.460242/step, 0.0178983 hours remaining, 3222.078125 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 21112.5812 20418.0335 5690.9152 182.1442 -338077.5510 22797.1674 0.0000 0.0000 45362.4570 -222514.2526 165.0162 -267876.7096 -222065.3878 165.0162 -3505.9505 -2622.8573 921491.4634 -3505.9505 -2622.8573 ENERGY: 361 22462.8275 20259.6926 5688.3192 181.9496 -338397.1527 22827.2217 0.0000 0.0000 44580.8522 -222396.2899 162.1729 -266977.1421 -222052.4542 162.1729 -3542.5444 -2618.5020 921491.4634 -3542.5444 -2618.5020 ENERGY: 362 22808.6002 20031.2790 5688.3204 181.6678 -338079.7612 22835.7522 0.0000 0.0000 44200.9553 -222333.1863 160.7909 -266534.1416 -222051.2759 160.7909 -3087.0697 -2583.1906 921491.4634 -3087.0697 -2583.1906 ENERGY: 363 21303.6020 19794.1188 5692.1162 181.3427 -337235.0088 22818.0648 0.0000 0.0000 45033.6627 -222412.1016 163.8201 -267445.7643 -222049.5302 163.8201 -2242.6819 -2529.7065 921491.4634 -2242.6819 -2529.7065 ENERGY: 364 19323.8974 19612.6013 5699.8913 181.0103 -336175.1999 22790.5190 0.0000 0.0000 46034.3489 -222532.9316 167.4603 -268567.2805 -222068.5921 167.4603 -1420.0425 -2476.3758 921491.4634 -1420.0425 -2476.3758 ENERGY: 365 18830.5837 19548.3419 5710.7559 180.6856 -335316.0969 22775.7828 0.0000 0.0000 45760.0889 -222509.8580 166.4626 -268269.9470 -222057.4406 166.4626 -1100.2606 -2433.4824 921491.4634 -1100.2606 -2433.4824 ENERGY: 366 19854.2635 19578.5648 5722.5903 180.3919 -334923.1929 22780.3499 0.0000 0.0000 44422.2473 -222384.7852 161.5959 -266807.0325 -222057.2780 161.5959 -1392.6925 -2417.6864 921491.4634 -1392.6925 -2417.6864 ENERGY: 367 20741.0595 19662.8834 5732.9484 180.1165 -335098.3159 22794.3492 0.0000 0.0000 43662.6186 -222324.3404 158.8326 -265986.9589 -222058.3717 158.8326 -2104.1274 -2437.9269 921491.4634 -2104.1274 -2437.9269 ENERGY: 368 20561.5938 19748.2120 5739.6691 179.8275 -335728.0876 22808.6650 0.0000 0.0000 44272.8407 -222417.2796 161.0524 -266690.1203 -222068.2915 161.0524 -2928.4887 -2487.3071 921491.4634 -2928.4887 -2487.3071 ENERGY: 369 20346.9679 19812.6207 5741.6370 179.5048 -336580.3312 22825.3357 0.0000 0.0000 45155.6309 -222518.6343 164.2638 -267674.2652 -222061.1004 164.2638 -3666.9893 -2542.4575 921491.4634 -3666.9893 -2542.4575 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 21302.3706 19815.7285 5738.6028 179.1429 -337296.0560 22846.3048 0.0000 0.0000 44920.4945 -222493.4119 163.4084 -267413.9064 -222062.2629 163.4084 -4081.4438 -2576.8190 921491.4634 -4081.4438 -2576.8190 ENERGY: 371 22799.2772 19758.4810 5731.5881 178.8004 -337606.4376 22861.3509 0.0000 0.0000 43904.8963 -222372.0436 159.7139 -266276.9399 -222061.9341 159.7139 -3956.1482 -2578.2818 921491.4634 -3956.1482 -2578.2818 ENERGY: 372 22964.3598 19665.2853 5722.4284 178.5955 -337391.7876 22854.0835 0.0000 0.0000 43672.6556 -222334.3796 158.8691 -266007.0352 -222060.3199 158.8691 -3189.3382 -2552.6173 921491.4634 -3189.3382 -2552.6173 ENERGY: 373 21253.1597 19603.3420 5713.4759 178.7080 -336784.3119 22822.4879 0.0000 0.0000 44782.9951 -222430.1432 162.9082 -267213.1383 -222050.3118 162.9082 -2037.0649 -2511.6657 921491.4634 -2037.0649 -2511.6657 ENERGY: 374 19285.9364 19613.0723 5706.5680 179.1985 -336019.1239 22785.5047 0.0000 0.0000 45912.3280 -222536.5159 167.0164 -268448.8439 -222048.2693 167.0164 -983.4305 -2469.0310 921491.4634 -983.4305 -2469.0310 ENERGY: 375 18893.7025 19735.2397 5703.0316 180.0533 -335443.7689 22766.6832 0.0000 0.0000 45660.9722 -222504.0864 166.1021 -268165.0586 -222047.0947 166.1021 -539.4859 -2439.8661 921491.4634 -539.4859 -2439.8661 ENERGY: 376 19884.0270 19962.1766 5703.2011 181.1433 -335321.8634 22772.8700 0.0000 0.0000 44434.3276 -222384.1178 161.6399 -266818.4455 -222050.5532 161.6399 -874.6220 -2439.6903 921491.4634 -874.6220 -2439.6903 ENERGY: 377 20646.4608 20251.1595 5706.5522 182.3249 -335763.5804 22794.3772 0.0000 0.0000 43848.2753 -222334.4305 159.5080 -266182.7058 -222041.4015 159.5080 -1819.5857 -2472.4986 921491.4634 -1819.5857 -2472.4986 ENERGY: 378 20473.8100 20495.6596 5711.4639 183.2952 -336584.2281 22821.5836 0.0000 0.0000 44474.7534 -222423.6623 161.7869 -266898.4158 -222044.3970 161.7869 -2972.9873 -2523.3499 921491.4634 -2972.9873 -2523.3499 ENERGY: 379 20419.4576 20623.8793 5716.2160 183.8420 -337495.6097 22854.5152 0.0000 0.0000 45185.6412 -222512.0585 164.3729 -267697.6997 -222047.0131 164.3729 -3997.4173 -2563.3072 921491.4634 -3997.4173 -2563.3072 TIMING: 380 CPU: 179.183, 0.460146/step Wall: 179.183, 0.460146/step, 0.0153382 hours remaining, 3222.078125 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 21458.1130 20605.4120 5719.3306 183.8284 -338176.3452 22892.6528 0.0000 0.0000 44833.7901 -222483.2183 163.0930 -267317.0083 -222063.6481 163.0930 -4580.2702 -2564.2100 921491.4634 -4580.2702 -2564.2100 ENERGY: 381 22824.3126 20467.0310 5720.1164 183.2929 -338395.2410 22923.6569 0.0000 0.0000 43906.3003 -222370.5309 159.7191 -266276.8312 -222053.0347 159.7191 -4470.7196 -2514.6120 921491.4634 -4470.7196 -2514.6120 ENERGY: 382 22844.1903 20220.4985 5718.3197 182.2157 -338010.6529 22930.5472 0.0000 0.0000 43766.5295 -222348.3520 159.2106 -266114.8815 -222051.0364 159.2106 -3524.7149 -2418.5487 921491.4634 -3524.7149 -2418.5487 ENERGY: 383 21263.6991 19910.9244 5714.6670 180.7419 -337128.0221 22911.2844 0.0000 0.0000 44707.9440 -222438.7612 162.6352 -267146.7051 -222048.1881 162.6352 -2023.0802 -2294.0130 921491.4634 -2023.0802 -2294.0130 ENERGY: 384 19625.4110 19596.0351 5710.5350 179.0647 -336052.0480 22884.2533 0.0000 0.0000 45539.1829 -222517.5660 165.6590 -268056.7489 -222062.0927 165.6590 -569.2377 -2166.9356 921491.4634 -569.2377 -2166.9356 ENERGY: 385 19327.8176 19356.8910 5707.7752 177.4354 -335210.6394 22871.6143 0.0000 0.0000 45299.7168 -222469.3891 164.7879 -267769.1059 -222051.0995 164.7879 215.3517 -2064.3635 921491.4634 215.3517 -2064.3635 ENERGY: 386 19981.2270 19220.9463 5707.6638 175.9384 -334865.1811 22880.7958 0.0000 0.0000 44519.8582 -222378.7517 161.9510 -266898.6099 -222051.0439 161.9510 122.6672 -2011.2427 921491.4634 122.6672 -2011.2427 ENERGY: 387 20367.2859 19202.4843 5710.9355 174.6759 -335109.8721 22905.2744 0.0000 0.0000 44377.1810 -222372.0351 161.4320 -266749.2161 -222053.0052 161.4320 -738.9583 -2019.1688 921491.4634 -738.9583 -2019.1688 ENERGY: 388 20282.3986 19280.0168 5717.2935 173.7038 -335824.1515 22938.2900 0.0000 0.0000 44972.7756 -222459.6733 163.5986 -267432.4488 -222067.4819 163.5986 -2063.8552 -2076.2820 921491.4634 -2063.8552 -2076.2820 ENERGY: 389 20685.9712 19431.2565 5725.6291 173.0778 -336772.2803 22978.5920 0.0000 0.0000 45279.3789 -222498.3747 164.7139 -267777.7536 -222059.2967 164.7139 -3501.7339 -2158.1991 921491.4634 -3501.7339 -2158.1991 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 21929.5051 19598.7450 5733.9032 172.7580 -337596.2514 23021.3363 0.0000 0.0000 44698.9834 -222441.0204 162.6026 -267140.0038 -222061.4797 162.6026 -4540.4923 -2229.7773 921491.4634 -4540.4923 -2229.7773 ENERGY: 391 22937.3144 19764.3498 5740.3108 172.7562 -338017.7279 23051.7300 0.0000 0.0000 43987.0068 -222364.2599 160.0126 -266351.2668 -222061.6923 160.0126 -4746.5206 -2270.9347 921491.4634 -4746.5206 -2270.9347 ENERGY: 392 22488.0360 19924.0531 5743.6080 173.0775 -337898.4687 23055.0073 0.0000 0.0000 44125.3364 -222389.3503 160.5158 -266514.6868 -222067.3167 160.5158 -3965.0287 -2276.9601 921491.4634 -3965.0287 -2276.9601 ENERGY: 393 20924.3595 20087.8870 5743.5041 173.6901 -337346.1127 23032.5727 0.0000 0.0000 44913.3816 -222470.7177 163.3825 -267384.0993 -222058.1709 163.3825 -2525.7426 -2257.0109 921491.4634 -2525.7426 -2257.0109 ENERGY: 394 19713.0842 20210.4905 5740.1181 174.4904 -336587.4366 23002.1144 0.0000 0.0000 45247.1171 -222500.0218 164.5966 -267747.1390 -222054.8627 164.5966 -988.4117 -2227.7232 921491.4634 -988.4117 -2227.7232 ENERGY: 395 19644.4015 20265.5071 5734.3763 175.3161 -335972.1481 22982.1020 0.0000 0.0000 44739.8937 -222430.5514 162.7514 -267170.4451 -222052.2372 162.7514 57.9323 -2215.1747 921491.4634 57.9323 -2215.1747 ENERGY: 396 20000.9208 20248.4509 5727.6303 175.9620 -335765.9673 22978.8839 0.0000 0.0000 44270.3049 -222363.8145 161.0432 -266634.1194 -222050.8952 161.0432 285.8965 -2246.0850 921491.4634 285.8965 -2246.0850 ENERGY: 397 19906.7784 20200.7713 5721.4919 176.2273 -336102.8180 22990.0375 0.0000 0.0000 44712.8672 -222394.6444 162.6531 -267107.5116 -222042.6602 162.6531 -376.0863 -2327.2103 921491.4634 -376.0863 -2327.2103 ENERGY: 398 19692.8117 20133.3594 5716.9814 176.0456 -336812.3385 23014.0586 0.0000 0.0000 45592.7320 -222486.3499 165.8538 -268079.0819 -222045.7225 165.8538 -1710.2238 -2443.6966 921491.4634 -1710.2238 -2443.6966 ENERGY: 399 20395.5108 20061.2892 5714.6367 175.4775 -337634.0291 23050.4587 0.0000 0.0000 45731.2027 -222505.4534 166.3575 -268236.6562 -222049.1606 166.3575 -3349.4394 -2564.3621 921491.4634 -3349.4394 -2564.3621 LDB: ============= START OF LOAD BALANCING ============== 190.974 LDB: Largest compute 230 load 0.524463 is 1.1% of average load 45.662805 LDB: Average compute 0.063969 is 0.1% of average load 45.662805 LDB: TIME 190.976 LOAD: AVG 45.6628 MAX 46.0438 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.08 MB LDB: TIME 190.976 LOAD: AVG 45.6628 MAX 46.0438 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.08 MB LDB: TIME 190.976 LOAD: AVG 45.6628 MAX 46.0438 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.08 MB LDB: ============== END OF LOAD BALANCING =============== 190.977 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 190.978 Info: Benchmark time: 4 CPUs 0.460363 s/step 5.32828 days/ns 3222.08 MB memory TIMING: 400 CPU: 188.384, 0.460016/step Wall: 188.384, 0.460016/step, 0.0127782 hours remaining, 3222.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 21983.9557 19981.4882 5714.2278 174.7229 -338264.6730 23090.3528 0.0000 0.0000 44890.2684 -222429.6571 163.2985 -267319.9255 -222060.6831 163.2985 -4748.6080 -2656.9998 921491.4634 -4748.6080 -2656.9998 ENERGY: 401 23053.7074 19909.1477 5715.0562 174.0724 -338477.1024 23114.9567 0.0000 0.0000 44157.6679 -222352.4943 160.6335 -266510.1622 -222050.1990 160.6335 -5384.8817 -2700.1794 921491.4634 -5384.8817 -2700.1794 ENERGY: 402 22444.0481 19835.9107 5715.8942 173.8391 -338107.6287 23109.6378 0.0000 0.0000 44436.8097 -222391.4890 161.6489 -266828.2987 -222049.2226 161.6489 -4939.3796 -2681.7025 921491.4634 -4939.3796 -2681.7025 ENERGY: 403 20784.9694 19778.4826 5715.7218 174.2695 -337239.9782 23077.8402 0.0000 0.0000 45225.5962 -222483.0984 164.5183 -267708.6946 -222046.6854 164.5183 -3613.5978 -2605.7428 921491.4634 -3613.5978 -2605.7428 ENERGY: 404 19687.5950 19735.4027 5713.8114 175.5084 -336169.1137 23038.2900 0.0000 0.0000 45313.8393 -222504.6669 164.8393 -267818.5062 -222060.2371 164.8393 -1967.0745 -2494.0438 921491.4634 -1967.0745 -2494.0438 ENERGY: 405 19798.8797 19696.7725 5710.0281 177.6162 -335317.9344 23008.3947 0.0000 0.0000 44511.4435 -222414.7997 161.9204 -266926.2432 -222047.5589 161.9204 -627.4746 -2380.7862 921491.4634 -627.4746 -2380.7862 ENERGY: 406 20210.3501 19614.0444 5704.4965 180.4779 -334953.8234 22994.4762 0.0000 0.0000 43902.7661 -222347.2120 159.7062 -266249.9782 -222046.2404 159.7062 66.0355 -2300.4795 921491.4634 66.0355 -2300.4795 ENERGY: 407 20044.4888 19493.9066 5698.1032 183.8794 -335181.5230 22996.8161 0.0000 0.0000 44376.0631 -222388.2659 161.4279 -266764.3290 -222047.0770 161.4279 -41.3218 -2272.9968 921491.4634 -41.3218 -2272.9968 ENERGY: 408 19735.8470 19387.6646 5692.2152 187.5226 -335902.8218 23017.8173 0.0000 0.0000 45394.4118 -222487.3433 165.1324 -267881.7551 -222063.5313 165.1324 -920.8282 -2294.1556 921491.4634 -920.8282 -2294.1556 ENERGY: 409 20350.1186 19376.4609 5688.4775 191.1593 -336896.6847 23057.9922 0.0000 0.0000 45733.6057 -222498.8705 166.3663 -268232.4762 -222051.6706 166.3663 -2367.4921 -2346.9325 921491.4634 -2367.4921 -2346.9325 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 19470.1804 5687.6649 194.4179 -337813.1846 23106.2028 0.0000 0.0000 45077.0714 -222427.1262 163.9780 -267504.1976 -222054.6429 163.9780 -3838.6212 -2402.0240 921491.4634 -3838.6212 -2402.0240 ENERGY: 411 22931.8000 19651.0978 5689.8741 197.0388 -338354.2245 23140.9045 0.0000 0.0000 44380.5345 -222362.9747 161.4442 -266743.5092 -222056.2116 161.4442 -4745.1591 -2436.8801 921491.4634 -4745.1591 -2436.8801 ENERGY: 412 22535.8951 19878.8223 5694.3233 198.8205 -338356.4974 23146.2935 0.0000 0.0000 44499.5081 -222402.8345 161.8770 -266902.3426 -222068.4601 161.8770 -4717.2139 -2436.3028 921491.4634 -4717.2139 -2436.3028 ENERGY: 413 21130.1416 20138.5251 5699.9334 199.7191 -337872.5318 23125.1115 0.0000 0.0000 45113.2139 -222465.8872 164.1095 -267579.1011 -222055.3456 164.1095 -3850.6269 -2398.9549 921491.4634 -3850.6269 -2398.9549 ENERGY: 414 19987.3853 20381.5508 5705.1135 199.5118 -337122.7796 23094.4556 0.0000 0.0000 45271.6525 -222483.1100 164.6858 -267754.7625 -222052.1626 164.6858 -2501.3241 -2333.9464 921491.4634 -2501.3241 -2333.9464 ENERGY: 415 19745.2662 20572.1261 5708.7452 198.1487 -336456.1970 23071.1990 0.0000 0.0000 44733.2271 -222427.4847 162.7272 -267160.7119 -222049.0348 162.7272 -1174.6451 -2266.5615 921491.4634 -1174.6451 -2266.5615 ENERGY: 416 19942.3167 20661.9898 5710.0857 195.6954 -336157.5858 23063.1713 0.0000 0.0000 44200.2847 -222384.0422 160.7885 -266584.3268 -222052.9645 160.7885 -282.7612 -2224.6897 921491.4634 -282.7612 -2224.6897 ENERGY: 417 20031.3750 20631.3211 5709.0494 192.4696 -336373.1071 23072.1096 0.0000 0.0000 44338.4615 -222398.3210 161.2911 -266736.7825 -222044.6994 161.2911 -112.4553 -2227.1699 921491.4634 -112.4553 -2227.1699 ENERGY: 418 20154.6648 20457.0910 5705.5847 188.6537 -336970.7864 23098.6724 0.0000 0.0000 44915.1420 -222450.9779 163.3889 -267366.1198 -222046.7094 163.3889 -671.8547 -2269.9921 921491.4634 -671.8547 -2269.9921 ENERGY: 419 20790.7629 20185.5523 5700.4810 184.6055 -337717.8752 23139.8021 0.0000 0.0000 45250.3101 -222466.3614 164.6082 -267716.6714 -222049.5951 164.6082 -1783.9423 -2336.6464 921491.4634 -1783.9423 -2336.6464 TIMING: 420 CPU: 197.563, 0.458979/step Wall: 197.563, 0.458979/step, 0.0101995 hours remaining, 3222.078125 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 19887.3910 5695.0415 180.6770 -338321.5510 23183.0571 0.0000 0.0000 45121.9778 -222440.5309 164.1414 -267562.5087 -222061.1152 164.1414 -3051.6033 -2402.9275 921491.4634 -3051.6033 -2402.9275 ENERGY: 421 22491.6104 19639.6134 5690.9238 177.2518 -338550.3532 23210.1381 0.0000 0.0000 44931.8961 -222408.9197 163.4499 -267340.8157 -222052.6023 163.4499 -4041.3728 -2452.8637 921491.4634 -4041.3728 -2452.8637 ENERGY: 422 22275.7614 19449.5348 5688.9976 174.4058 -338225.0312 23208.5472 0.0000 0.0000 45004.7082 -222423.0762 163.7148 -267427.7844 -222052.8454 163.7148 -4363.1154 -2465.6374 921491.4634 -4363.1154 -2465.6374 ENERGY: 423 21418.8984 19324.4273 5689.6736 172.2145 -337416.8953 23180.6036 0.0000 0.0000 45183.9712 -222447.1067 164.3669 -267631.0780 -222051.5237 164.3669 -3955.8308 -2434.9307 921491.4634 -3955.8308 -2434.9307 ENERGY: 424 20531.3306 19270.7817 5692.6542 170.6563 -336406.2758 23140.4641 0.0000 0.0000 45151.0458 -222449.3432 164.2471 -267600.3890 -222060.4128 164.2471 -3030.1607 -2370.2033 921491.4634 -3030.1607 -2370.2033 ENERGY: 425 19942.3357 19314.5610 5697.3263 169.6876 -335607.5202 23103.7915 0.0000 0.0000 44956.0481 -222423.7699 163.5377 -267379.8180 -222050.7964 163.5377 -1980.9652 -2297.0091 921491.4634 -1980.9652 -2297.0091 ENERGY: 426 19603.3345 19432.3073 5702.4947 169.0990 -335270.6874 23080.2887 0.0000 0.0000 44862.7385 -222420.4247 163.1983 -267283.1632 -222049.1091 163.1983 -1125.8051 -2237.7216 921491.4634 -1125.8051 -2237.7216 ENERGY: 427 19598.5316 19595.2902 5707.1504 168.7509 -335498.4319 23074.5001 0.0000 0.0000 44915.2775 -222438.9311 163.3894 -267354.2086 -222048.7339 163.3894 -741.9011 -2207.6356 921491.4634 -741.9011 -2207.6356 ENERGY: 428 20140.4227 19760.4174 5710.4628 168.5259 -336199.9854 23087.7671 0.0000 0.0000 44884.2597 -222448.1297 163.2766 -267332.3894 -222058.0550 163.2766 -935.5736 -2206.9587 921491.4634 -935.5736 -2206.9587 ENERGY: 429 21147.3674 19912.0623 5712.1358 168.3557 -337181.5909 23116.4515 0.0000 0.0000 44706.5249 -222418.6934 162.6301 -267125.2184 -222045.4881 162.6301 -1630.8089 -2233.4564 921491.4634 -1630.8089 -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 22013.9871 20024.3741 5712.1700 168.1897 -338096.9208 23149.4487 0.0000 0.0000 44626.3106 -222402.4406 162.3383 -267028.7512 -222047.3915 162.3383 -2472.2461 -2268.0468 921491.4634 -2472.2461 -2268.0468 ENERGY: 431 22204.1021 20111.4157 5711.2600 168.0704 -338644.7648 23172.3799 0.0000 0.0000 44858.4635 -222419.0732 163.1828 -267277.5367 -222048.7169 163.1828 -3116.2809 -2293.5594 921491.4634 -3116.2809 -2293.5594 ENERGY: 432 21768.3704 20188.6728 5710.3547 168.1086 -338651.2107 23176.0840 0.0000 0.0000 45177.9914 -222461.6288 164.3451 -267639.6203 -222065.9061 164.3451 -3350.2744 -2296.1500 921491.4634 -3350.2744 -2296.1500 ENERGY: 433 21200.9071 20275.9668 5710.3763 168.4633 -338164.0644 23162.2905 0.0000 0.0000 45192.9289 -222453.1315 164.3995 -267646.0604 -222052.5986 164.3995 -3187.3735 -2272.1279 921491.4634 -3187.3735 -2272.1279 ENERGY: 434 20730.3409 20338.1503 5711.6061 169.3247 -337394.2710 23140.7731 0.0000 0.0000 44883.1004 -222420.9755 163.2724 -267304.0759 -222051.1466 163.2724 -2694.3109 -2227.7887 921491.4634 -2694.3109 -2227.7887 ENERGY: 435 20235.2199 20362.4018 5714.0003 170.8455 -336680.6562 23123.4094 0.0000 0.0000 44675.9845 -222398.7948 162.5190 -267074.7793 -222049.5892 162.5190 -2061.3583 -2179.8953 921491.4634 -2061.3583 -2179.8953 ENERGY: 436 19670.9243 20349.9985 5717.2345 173.0864 -336303.8818 23119.9075 0.0000 0.0000 44847.0987 -222425.6319 163.1414 -267272.7307 -222059.6962 163.1414 -1520.6599 -2145.1618 921491.4634 -1520.6599 -2145.1618 ENERGY: 437 19434.5517 20329.5095 5720.9893 175.9827 -336411.9791 23136.3866 0.0000 0.0000 45159.2690 -222455.2903 164.2770 -267614.5593 -222050.7505 164.2770 -1319.1170 -2134.4850 921491.4634 -1319.1170 -2134.4850 ENERGY: 438 19935.1532 20278.6097 5724.6883 179.3848 -336899.4583 23173.5518 0.0000 0.0000 45148.1327 -222459.9376 164.2365 -267608.0703 -222051.5671 164.2365 -1493.0943 -2145.0882 921491.4634 -1493.0943 -2145.0882 ENERGY: 439 21052.7406 20184.4297 5727.7929 183.0561 -337561.7725 23224.7482 0.0000 0.0000 44760.8214 -222428.1835 162.8276 -267189.0050 -222052.7968 162.8276 -1936.1990 -2169.8747 921491.4634 -1936.1990 -2169.8747 TIMING: 440 CPU: 206.733, 0.458468/step Wall: 206.733, 0.458468/step, 0.00764114 hours remaining, 3222.078125 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 22071.5684 20036.2372 5729.7527 186.7201 -338123.1809 23276.2487 0.0000 0.0000 44417.5460 -222405.1078 161.5788 -266822.6538 -222059.4772 161.5788 -2408.4614 -2197.9671 921491.4634 -2408.4614 -2197.9671 ENERGY: 441 22355.5488 19860.0410 5730.3487 190.1145 -338361.1715 23313.2046 0.0000 0.0000 44502.6960 -222409.2178 161.8886 -266911.9138 -222050.0859 161.8886 -2716.1028 -2221.5313 921491.4634 -2716.1028 -2221.5313 ENERGY: 442 21853.6119 19664.5351 5729.4854 192.9411 -338090.1531 23327.1570 0.0000 0.0000 44880.6313 -222441.7912 163.2634 -267322.4226 -222049.7754 163.2634 -2710.5576 -2229.0695 921491.4634 -2710.5576 -2229.0695 ENERGY: 443 21064.3314 19487.0725 5727.6164 194.9329 -337369.3145 23320.0160 0.0000 0.0000 45118.1099 -222457.2353 164.1273 -267575.3453 -222048.5995 164.1273 -2448.1647 -2220.3530 921491.4634 -2448.1647 -2220.3530 ENERGY: 444 20449.3359 19357.2693 5725.4095 195.8735 -336464.1918 23301.5279 0.0000 0.0000 44987.7168 -222447.0591 163.6529 -267434.7758 -222057.9800 163.6529 -2090.2098 -2206.4399 921491.4634 -2090.2098 -2206.4399 ENERGY: 445 20125.5604 19307.2521 5723.6513 195.6942 -335759.3909 23283.8141 0.0000 0.0000 44708.7142 -222414.7045 162.6380 -267123.4187 -222046.5431 162.6380 -1846.9625 -2201.6925 921491.4634 -1846.9625 -2201.6925 ENERGY: 446 19947.6804 19324.9010 5722.5429 194.3235 -335494.5703 23276.0454 0.0000 0.0000 44620.2930 -222408.7842 162.3164 -267029.0772 -222046.1624 162.3164 -1800.7517 -2216.7293 921491.4634 -1800.7517 -2216.7293 ENERGY: 447 19914.2848 19416.0214 5722.2107 191.8641 -335769.4395 23282.7460 0.0000 0.0000 44816.5072 -222425.8053 163.0301 -267242.3125 -222046.8346 163.0301 -1993.3112 -2253.0602 921491.4634 -1993.3112 -2253.0602 ENERGY: 448 20187.5920 19583.6803 5722.5764 188.5554 -336503.1797 23303.8906 0.0000 0.0000 45065.6660 -222451.2190 163.9365 -267516.8849 -222059.3485 163.9365 -2372.1879 -2303.7899 921491.4634 -2372.1879 -2303.7899 ENERGY: 449 20877.4058 19832.6988 5723.5712 184.8596 -337500.9067 23334.5924 0.0000 0.0000 45101.1665 -222446.6124 164.0656 -267547.7789 -222047.7104 164.0656 -2827.1082 -2356.1408 921491.4634 -2827.1082 -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 21754.4852 20108.1301 5724.4776 181.0898 -338419.3244 23364.6243 0.0000 0.0000 44854.3083 -222432.2091 163.1676 -267286.5174 -222048.7865 163.1676 -3116.6757 -2394.3897 921491.4634 -3116.6757 -2394.3897 ENERGY: 451 22355.5902 20357.7256 5724.7143 177.6517 -338952.0903 23381.8007 0.0000 0.0000 44542.6974 -222411.9104 162.0341 -266954.6078 -222048.8250 162.0341 -3074.2534 -2405.7798 921491.4634 -3074.2534 -2405.7798 ENERGY: 452 22246.2013 20536.0135 5723.8953 174.8859 -338927.1531 23378.0943 0.0000 0.0000 44452.9185 -222415.1443 161.7075 -266868.0629 -222059.6374 161.7075 -2659.9606 -2384.7569 921491.4634 -2659.9606 -2384.7569 ENERGY: 453 21399.8723 20641.1311 5722.2878 173.1350 -338392.7928 23354.5906 0.0000 0.0000 44683.7026 -222418.0734 162.5470 -267101.7761 -222043.5376 162.5470 -2048.3339 -2342.4669 921491.4634 -2048.3339 -2342.4669 ENERGY: 454 20248.3377 20654.1374 5720.2217 172.3637 -337567.1411 23320.6899 0.0000 0.0000 45008.1461 -222443.2446 163.7273 -267451.3907 -222041.8395 163.7273 -1453.4580 -2293.1451 921491.4634 -1453.4580 -2293.1451 ENERGY: 455 19486.7905 20584.7121 5718.4844 172.5169 -336790.6451 23290.4020 0.0000 0.0000 45086.5785 -222451.1607 164.0126 -267537.7392 -222040.8574 164.0126 -1151.8826 -2255.8573 921491.4634 -1151.8826 -2255.8573 ENERGY: 456 19493.3723 20440.6801 5717.7555 173.4249 -336350.1075 23274.9627 0.0000 0.0000 44811.4723 -222438.4396 163.0118 -267249.9120 -222055.3487 163.0118 -1305.5006 -2245.5824 921491.4634 -1305.5006 -2245.5824 ENERGY: 457 20047.4931 20251.9434 5718.5580 174.9241 -336395.8166 23277.8270 0.0000 0.0000 44521.8707 -222403.2003 161.9583 -266925.0710 -222049.4134 161.9583 -1906.4167 -2263.5014 921491.4634 -1906.4167 -2263.5014 ENERGY: 458 20585.8435 20019.2722 5720.7060 176.6081 -336835.0961 23294.7167 0.0000 0.0000 44632.7895 -222405.1600 162.3618 -267037.9495 -222051.2823 162.3618 -2684.6990 -2301.0429 921491.4634 -2684.6990 -2301.0429 ENERGY: 459 20903.4945 19784.9689 5724.0021 178.1985 -337468.1646 23318.6976 0.0000 0.0000 45113.9377 -222444.8654 164.1121 -267558.8031 -222053.1412 164.1121 -3350.5835 -2341.5799 921491.4634 -3350.5835 -2341.5799 TIMING: 460 CPU: 215.892, 0.457991/step Wall: 215.892, 0.457991/step, 0.00508878 hours remaining, 3222.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 21262.6140 19597.9063 5728.0971 179.4910 -338014.3770 23341.7994 0.0000 0.0000 45423.8576 -222480.6117 165.2395 -267904.4692 -222064.6836 165.2395 -3669.8205 -2365.2415 921491.4634 -3669.8205 -2365.2415 ENERGY: 461 21862.8765 19507.1076 5732.5752 180.4333 -338251.6219 23355.3927 0.0000 0.0000 45154.6148 -222458.6219 164.2601 -267613.2367 -222058.0507 164.2601 -3556.1670 -2361.1803 921491.4634 -3556.1670 -2361.1803 ENERGY: 462 22264.2258 19487.8110 5736.4822 180.9531 -337988.7173 23351.1077 0.0000 0.0000 44559.9301 -222408.2074 162.0968 -266968.1375 -222056.7214 162.0968 -2954.8204 -2323.4254 921491.4634 -2954.8204 -2323.4254 ENERGY: 463 21821.1792 19513.9018 5738.9361 181.1160 -337284.1031 23326.9467 0.0000 0.0000 44313.4581 -222388.5652 161.2002 -266702.0234 -222054.6242 161.2002 -2012.4428 -2264.0782 921491.4634 -2012.4428 -2264.0782 ENERGY: 464 20535.2460 19559.9275 5739.2518 181.0096 -336389.3846 23291.1931 0.0000 0.0000 44654.0277 -222428.7288 162.4391 -267082.7565 -222058.5733 162.4391 -1050.9231 -2205.5272 921491.4634 -1050.9231 -2205.5272 ENERGY: 465 19322.7828 19631.8857 5737.2898 180.7155 -335701.1538 23259.7380 0.0000 0.0000 45094.5697 -222474.1723 164.0417 -267568.7420 -222052.9392 164.0417 -512.3351 -2174.4012 921491.4634 -512.3351 -2174.4012 ENERGY: 466 19088.4512 19708.3584 5733.2107 180.2808 -335443.7728 23245.0592 0.0000 0.0000 45020.7916 -222467.6210 163.7733 -267488.4126 -222052.9789 163.7733 -630.3318 -2182.6715 921491.4634 -630.3318 -2182.6715 ENERGY: 467 19841.8070 19783.1745 5727.6703 179.7757 -335721.0952 23249.4517 0.0000 0.0000 44523.6674 -222415.5486 161.9649 -266939.2160 -222054.3499 161.9649 -1393.6034 -2232.5929 921491.4634 -1393.6034 -2232.5929 ENERGY: 468 20761.8481 19845.4944 5721.5089 179.2779 -336451.5664 23265.8112 0.0000 0.0000 44291.6594 -222385.9665 161.1209 -266677.6259 -222056.3593 161.1209 -2508.6719 -2314.1345 921491.4634 -2508.6719 -2314.1345 ENERGY: 469 21236.3014 19910.2023 5715.6824 178.8504 -337458.3198 23284.3947 0.0000 0.0000 44720.3211 -222412.5675 162.6802 -267132.8885 -222046.0752 162.6802 -3596.7411 -2405.7977 921491.4634 -3596.7411 -2405.7977 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 21411.1730 19972.8936 5710.9491 178.5947 -338383.2502 23297.0658 0.0000 0.0000 45346.4581 -222466.1159 164.9580 -267812.5740 -222047.6091 164.9580 -4259.7000 -2477.6836 921491.4634 -4259.7000 -2477.6836 ENERGY: 471 21732.8678 20054.6836 5707.9626 178.5890 -338913.2446 23297.5070 0.0000 0.0000 45471.3373 -222470.2973 165.4122 -267941.6346 -222047.5361 165.4122 -4290.5689 -2504.3180 921491.4634 -4290.5689 -2504.3180 ENERGY: 472 22081.2361 20161.5552 5707.0091 178.9047 -338870.6762 23279.4477 0.0000 0.0000 45028.5303 -222433.9932 163.8014 -267462.5235 -222059.5061 163.8014 -3659.7366 -2479.9189 921491.4634 -3659.7366 -2479.9189 ENERGY: 473 21866.1361 20289.3425 5707.9843 179.6165 -338307.7186 23240.7349 0.0000 0.0000 44634.5180 -222389.3862 162.3681 -267023.9043 -222043.8543 162.3681 -2556.3622 -2408.1663 921491.4634 -2556.3622 -2408.1663 ENERGY: 474 20842.9703 20372.0985 5710.2160 180.7466 -337438.4547 23189.2334 0.0000 0.0000 44733.2313 -222409.9585 162.7272 -267143.1898 -222041.2623 162.7272 -1295.5531 -2316.2733 921491.4634 -1295.5531 -2316.2733 ENERGY: 475 19674.2080 20371.7672 5712.9876 182.2512 -336604.2307 23142.3805 0.0000 0.0000 45070.2143 -222450.4220 163.9531 -267520.6363 -222039.4533 163.9531 -344.6455 -2232.2131 921491.4634 -344.6455 -2232.2131 ENERGY: 476 19235.7862 20282.0272 5715.7683 184.0125 -336100.0896 23115.8454 0.0000 0.0000 45106.0636 -222460.5864 164.0835 -267566.6500 -222053.6141 164.0835 -92.4054 -2183.0656 921491.4634 -92.4054 -2183.0656 ENERGY: 477 19704.7249 20145.9811 5718.4976 185.9230 -336101.8782 23114.2927 0.0000 0.0000 44812.3211 -222420.1377 163.0149 -267232.4588 -222044.8414 163.0149 -667.4950 -2171.8232 921491.4634 -667.4950 -2171.8232 ENERGY: 478 20493.4774 19974.7637 5721.0254 187.7262 -336537.4028 23131.2448 0.0000 0.0000 44627.0336 -222402.1318 162.3409 -267029.1653 -222047.4110 162.3409 -1807.1607 -2198.7959 921491.4634 -1807.1607 -2198.7959 ENERGY: 479 21125.3055 19793.3956 5723.3295 189.2099 -337215.5830 23156.6761 0.0000 0.0000 44802.1579 -222425.5086 162.9779 -267227.6665 -222050.5463 162.9779 -3089.8518 -2246.7920 921491.4634 -3089.8518 -2246.7920 TIMING: 480 CPU: 225.049, 0.457823/step Wall: 225.049, 0.457823/step, 0.00254346 hours remaining, 3222.078125 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 19623.1965 5725.3111 190.1901 -337854.6776 23181.5108 0.0000 0.0000 45051.6814 -222458.7552 163.8856 -267510.4366 -222064.6211 163.8856 -4077.7328 -2291.4894 921491.4634 -4077.7328 -2291.4894 ENERGY: 481 22092.4853 19510.0435 5727.0952 190.6351 -338199.2472 23196.7950 0.0000 0.0000 45041.3366 -222440.8564 163.8480 -267482.1930 -222052.5267 163.8480 -4466.2395 -2305.6734 921491.4634 -4466.2395 -2305.6734 ENERGY: 482 22186.3467 19466.6797 5728.4964 190.3598 -338044.5411 23192.7466 0.0000 0.0000 44865.8518 -222414.0602 163.2096 -267279.9120 -222051.4114 163.2096 -4059.3099 -2278.0617 921491.4634 -4059.3099 -2278.0617 ENERGY: 483 21553.1411 19511.5749 5729.5660 189.3227 -337426.2179 23165.8733 0.0000 0.0000 44861.8969 -222414.8431 163.1953 -267276.7400 -222048.7674 163.1953 -2964.1723 -2216.4117 921491.4634 -2964.1723 -2216.4117 ENERGY: 484 20460.8923 19631.1943 5730.2465 187.5455 -336590.8878 23126.1344 0.0000 0.0000 45003.6031 -222451.2717 163.7107 -267454.8748 -222059.8742 163.7107 -1565.2425 -2143.1851 921491.4634 -1565.2425 -2143.1851 ENERGY: 485 19688.7719 19800.2995 5730.5256 185.2458 -335902.5861 23092.8464 0.0000 0.0000 44955.5723 -222449.3246 163.5360 -267404.8969 -222045.9606 163.5360 -422.1570 -2086.8736 921491.4634 -422.1570 -2086.8736 ENERGY: 486 19602.5426 19954.8179 5729.7198 182.4662 -335612.3563 23080.3801 0.0000 0.0000 44645.9115 -222416.5182 162.4096 -267062.4297 -222044.6761 162.4096 87.3180 -2070.0983 921491.4634 87.3180 -2070.0983 ENERGY: 487 19881.0924 20072.0216 5727.4347 179.4360 -335846.4478 23091.0538 0.0000 0.0000 44503.3493 -222392.0600 161.8910 -266895.4092 -222045.2407 161.8910 -192.2347 -2106.8841 921491.4634 -192.2347 -2106.8841 ENERGY: 488 20125.2096 20156.1364 5723.5441 176.4338 -336552.5451 23118.8611 0.0000 0.0000 44827.0558 -222425.3043 163.0685 -267252.3601 -222057.1941 163.0685 -1145.7535 -2194.6681 921491.4634 -1145.7535 -2194.6681 ENERGY: 489 20526.8869 20236.4610 5718.5749 173.8639 -337540.4655 23156.7306 0.0000 0.0000 45266.1006 -222461.8475 164.6656 -267727.9481 -222045.6088 164.6656 -2511.2405 -2316.7067 921491.4634 -2511.2405 -2316.7067 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 21410.7489 20292.9022 5712.8912 171.8438 -338458.1362 23196.4874 0.0000 0.0000 45213.5631 -222459.6996 164.4745 -267673.2626 -222048.2210 164.4745 -3823.4039 -2437.4155 921491.4634 -3823.4039 -2437.4155 ENERGY: 491 22430.4641 20312.1360 5707.3795 170.5404 -338984.5796 23226.0934 0.0000 0.0000 44733.0091 -222404.9571 162.7264 -267137.9662 -222049.4640 162.7264 -4629.6934 -2524.6214 921491.4634 -4629.6934 -2524.6214 ENERGY: 492 22612.9548 20289.6809 5702.9944 170.0207 -338937.5821 23232.7203 0.0000 0.0000 44542.1954 -222387.0154 162.0323 -266929.2108 -222060.3864 162.0323 -4606.8524 -2557.4730 921491.4634 -4606.8524 -2557.4730 ENERGY: 493 21558.2188 20260.7373 5700.7779 170.3200 -338358.0639 23214.0536 0.0000 0.0000 45033.8234 -222420.1330 163.8207 -267453.9564 -222046.5904 163.8207 -3796.3819 -2540.0996 921491.4634 -3796.3819 -2540.0996 ENERGY: 494 20068.3366 20225.0260 5700.9805 171.2192 -337454.3842 23183.0795 0.0000 0.0000 45622.2480 -222483.4943 165.9612 -268105.7423 -222044.0871 165.9612 -2500.8992 -2482.1068 921491.4634 -2500.8992 -2482.1068 ENERGY: 495 19383.2463 20186.8300 5703.5926 172.5416 -336566.9893 23159.4625 0.0000 0.0000 45484.1235 -222477.1929 165.4587 -267961.3164 -222041.5567 165.4587 -1249.6837 -2407.3055 921491.4634 -1249.6837 -2407.3055 ENERGY: 496 19722.4834 20130.6473 5708.0350 174.0933 -335998.7160 23154.2636 0.0000 0.0000 44699.5273 -222409.6661 162.6046 -267109.1934 -222049.0671 162.6046 -478.8996 -2343.4749 921491.4634 -478.8996 -2343.4749 ENERGY: 497 20212.6667 20059.9178 5713.4613 175.7241 -335952.5047 23166.3547 0.0000 0.0000 44261.0291 -222363.3511 161.0095 -266624.3802 -222042.7501 161.0095 -421.0230 -2316.7926 921491.4634 -421.0230 -2316.7926 ENERGY: 498 20182.0163 19957.1218 5718.5596 177.2604 -336366.4938 23189.3587 0.0000 0.0000 44728.2536 -222413.9234 162.7091 -267142.1770 -222044.5220 162.7091 -993.4677 -2331.6471 921491.4634 -993.4677 -2331.6471 ENERGY: 499 20158.0676 19847.7312 5722.4089 178.6361 -337058.4830 23219.2407 0.0000 0.0000 45439.2645 -222493.1340 165.2956 -267932.3985 -222047.2063 165.2956 -2020.8685 -2376.3388 921491.4634 -2020.8685 -2376.3388 Info: Benchmark time: 4 CPUs 0.457522 s/step 5.2954 days/ns 3222.08 MB memory TIMING: 500 CPU: 234.136, 0.454357/step Wall: 234.136, 0.454357/step, 0 hours remaining, 3222.078125 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 20974.8935 19756.6588 5724.4523 179.8271 -337741.4205 23251.1013 0.0000 0.0000 45359.0779 -222495.4097 165.0039 -267854.4875 -222061.0915 165.0039 -3197.5166 -2425.4141 921491.4634 -3197.5166 -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, 3227.332 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 The last velocity output (seq=-2) takes 0.002 seconds, 3227.332 MB of memory in use ==================================================== WallClock: 237.612854 CPUTime: 237.612854 Memory: 3227.332031 MB [Partition 0][Node 0] End of program Application 287071 resources: utime ~939s, stime ~13s, Rss ~127024, inblocks ~66575, outblocks ~71264 [SSH] exit-status: 0 [NAMD-Run] $ /bin/sh -xe /tmp/hudson3328922449729122837.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