![[Jenkins]](/static/755cd4af/images/svgs/logo.svg){kind=logo}
Started by user tbouvet Running as SYSTEM Building in workspace /var/lib/jenkins/jobs/NAMD-Run/workspace [SSH] script: PATH="/sw/tools/bin:/sw/tools/bin:$PATH" SW_CONFIG="/scratch/system/bwjenkins/sw_config" PYTHONPATH="/sw/tools/bin:/sw/tools/bin:$PYTHONPATH" SW_ROOT="/scratch/system/bwjenkins/tests" SW_WORKDIR="/scratch/system/bwjenkins/sw_workdir" 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 [SSH] executing... Waiting for job 263218.jyc to start ... Submitted job 263218.jyc is running. Following .running ... 263218.jyc Charm++> Running on Gemini (GNI) with 4 processes Charm++> static SMSG Charm++> SMSG memory: 19.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> Cray TLB page size: 2048K Charm++> Running in non-SMP mode: numPes 4 Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.6.1-rc1-1-gba7c3c3-namd-charm-6.6.1-build-2014-Dec-08-28969 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (32-way SMP). Info: NAMD 2.10 for CRAY-XT-ugni Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60601 for gni-crayxc Info: Built Mon Mar 18 14:44:53 CDT 2019 by bwjenkins 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 0.00589586 s Info: 3103.79 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/system/bwjenkins/sw_workdir/retest/2019-03-18T16:09:21.686498/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: 4.79606 Info: TIME FOR READING PDB FILE: 0.369851 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 6.17517 s, 3129.55 MB of memory in use Info: Startup phase 0 took 0.000187764 s, 3129.55 MB of memory in use Info: ADDED 218698 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.198385 s, 3151.57 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 0.00100837 s, 3151.57 MB of memory in use Info: Startup phase 3 took 0.000120577 s, 3151.57 MB of memory in use Info: Startup phase 4 took 0.000396081 s, 3151.57 MB of memory in use Info: Startup phase 5 took 0.000117428 s, 3151.57 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 0.0450199 s, 3170.2 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 0.412694 s, 3170.2 MB of memory in use Info: Startup phase 8 took 0.00760738 s, 3178.2 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.000491145 s, 3178.2 MB of memory in use Info: CREATING 2900 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: Startup phase 10 took 0.0056817 s, 3178.2 MB of memory in use Info: Startup phase 11 took 0.000220461 s, 3178.2 MB of memory in use Info: Startup phase 12 took 0.000209442 s, 3178.2 MB of memory in use Info: Finished startup at 6.84731 s, 3178.2 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 -355303.8938 24849.5776 0.0000 0.0000 58070.8721 -222575.0713 211.2459 -280645.9434 -223447.0520 211.2459 -3364.1640 -3048.1295 921491.4634 -3364.1640 -3048.1295 ENERGY: 5 13036.3493 26178.7950 4962.9626 158.6498 -352372.2976 25088.6262 0.0000 0.0000 59867.7845 -223079.1303 217.7825 -282946.9148 -223360.7366 217.7825 -2383.2338 -2851.6449 921491.4634 -2383.2338 -2851.6449 ENERGY: 6 18385.4957 25630.3462 5063.5878 191.5051 -349783.2218 25459.6294 0.0000 0.0000 52507.9934 -222544.6643 191.0096 -275052.6577 -223356.7147 191.0096 -2314.8218 -2605.9946 921491.4634 -2314.8218 -2605.9946 ENERGY: 7 27980.6008 23734.7915 5141.9525 220.6179 -347598.0125 25887.6534 0.0000 0.0000 42953.1287 -221679.2678 156.2517 -264632.3965 -223352.8549 156.2517 -2593.7691 -2341.6010 921491.4634 -2593.7691 -2341.6010 ENERGY: 8 28660.4004 21173.3706 5194.4399 243.5492 -345793.3013 26266.0174 0.0000 0.0000 42465.0707 -221790.4531 154.4763 -264255.5238 -223296.4333 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011 ENERGY: 9 20060.8537 18806.4012 5223.1938 258.7496 -344109.9405 26591.7245 0.0000 0.0000 50541.8171 -222627.2007 183.8572 -273169.0178 -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 14350.7486 17395.0176 5234.2194 265.4605 -342745.2673 26963.6414 0.0000 0.0000 55373.6415 -223162.5383 201.4341 -278536.1798 -223232.0106 201.4341 -586.8334 -1656.6309 921491.4634 -586.8334 -1656.6309 ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0268 27435.0793 0.0000 0.0000 49899.6949 -222651.4172 181.5214 -272551.1121 -223231.3831 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296 ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2134 27945.8074 0.0000 0.0000 40727.6954 -221906.7862 148.1562 -262634.4816 -223172.5614 148.1562 -1887.2027 -1155.3187 921491.4634 -1887.2027 -1155.3187 ENERGY: 13 25810.1550 20340.2227 5243.3633 239.3557 -340247.5483 28408.4744 0.0000 0.0000 38364.5171 -221841.4602 139.5596 -260205.9773 -223110.9489 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511 ENERGY: 14 18229.5293 21618.1813 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 -339999.9012 29330.1986 0.0000 0.0000 46274.3874 -222871.0551 168.3335 -269145.4425 -223114.1848 168.3335 -276.1130 -654.0185 921491.4634 -276.1130 -654.0185 ENERGY: 16 18533.5985 21379.4766 5286.3853 177.1317 -341073.7438 29909.1296 0.0000 0.0000 43310.7888 -222477.2333 157.5527 -265788.0221 -223107.6653 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016 ENERGY: 17 24285.5817 20685.3759 5300.2791 158.0483 -342718.3075 30497.9364 0.0000 0.0000 39857.6662 -221933.4200 144.9912 -261791.0862 -223067.7882 144.9912 -418.5180 -445.9262 921491.4634 -418.5180 -445.9262 ENERGY: 18 23242.4117 20468.5288 5310.2672 142.6286 -344641.7090 31004.0211 0.0000 0.0000 42309.0086 -222164.8430 153.9085 -264473.8516 -223068.8515 153.9085 -264.8021 -408.6302 921491.4634 -264.8021 -408.6302 ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5496 31434.4322 0.0000 0.0000 47714.3022 -222798.8270 173.5715 -270513.1292 -223071.3656 173.5715 41.9014 -392.2664 921491.4634 41.9014 -392.2664 LDB: ============= START OF LOAD BALANCING ============== 16.3999 LDB: ============== END OF LOAD BALANCING =============== 16.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.4005 TIMING: 20 CPU: 10.4838, 0.475669/step Wall: 10.4838, 0.475669/step, 0.0634225 hours remaining, 3219.656250 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: 20 17965.5059 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 24039.1424 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 24128.7772 5344.8281 128.0343 -349763.5537 32625.8383 0.0000 0.0000 37948.0935 -221848.9372 138.0447 -259797.0307 -223062.3008 138.0447 -901.2301 -130.9898 921491.4634 -901.2301 -130.9898 ENERGY: 23 23247.6166 24272.4991 5370.4269 134.1642 -349332.6447 32798.0362 0.0000 0.0000 41280.9383 -222228.9633 150.1687 -263509.9016 -223063.4053 150.1687 -121.6534 -27.8474 921491.4634 -121.6534 -27.8474 ENERGY: 24 16511.8017 23459.5973 5407.7262 142.1780 -348420.3088 32880.6042 0.0000 0.0000 47144.4571 -222873.9443 171.4986 -270018.4014 -223056.8662 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533 ENERGY: 25 16917.9802 21778.2434 5454.8988 151.0023 -347594.2603 32989.6205 0.0000 0.0000 47486.3029 -222816.2122 172.7421 -270302.5151 -223053.2179 172.7421 1272.0519 195.5279 921491.4634 1272.0519 195.5279 ENERGY: 26 23581.2555 19675.3687 5506.8492 159.5877 -347249.8436 33136.3761 0.0000 0.0000 43029.5317 -222160.8746 156.5296 -265190.4063 -223051.5348 156.5296 769.4264 319.1966 921491.4634 769.4264 319.1966 ENERGY: 27 26456.6584 17946.7066 5557.4986 167.2901 -347403.8184 33225.3823 0.0000 0.0000 42147.2259 -221903.0567 153.3200 -264050.2826 -223051.1655 153.3200 220.6605 393.1595 921491.4634 220.6605 393.1595 ENERGY: 28 21041.4521 17329.1339 5601.2360 173.7564 -347813.2805 33197.2135 0.0000 0.0000 47975.5932 -222494.8953 174.5220 -270470.4885 -223001.5672 174.5220 79.1066 399.7476 921491.4634 79.1066 399.7476 ENERGY: 29 15396.3270 18061.9472 5634.3634 178.8635 -348340.9352 33114.0513 0.0000 0.0000 52817.3032 -223138.0796 192.1348 -275955.3828 -223013.8478 192.1348 -116.7881 392.2540 921491.4634 -116.7881 392.2540 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 18751.3177 19659.9906 5655.0732 182.5488 -348790.2986 33060.9284 0.0000 0.0000 48617.0317 -222863.4082 176.8554 -271480.4399 -223014.4701 176.8554 -820.6934 415.3193 921491.4634 -820.6934 415.3193 ENERGY: 31 27694.5952 21259.1819 5664.2790 184.9293 -348929.5883 33008.3021 0.0000 0.0000 39136.7131 -221981.5877 142.3686 -261118.3008 -223012.7194 142.3686 -1451.9808 460.8912 921491.4634 -1451.9808 460.8912 ENERGY: 32 30068.2854 22087.7451 5665.1959 186.2529 -348469.1900 32843.5147 0.0000 0.0000 35956.7802 -221661.4158 130.8009 -257618.1960 -222879.6159 130.8009 -898.8256 477.0667 921491.4634 -898.8256 477.0667 ENERGY: 33 21814.4413 21866.1207 5662.7076 186.8472 -347503.8045 32533.7071 0.0000 0.0000 43073.5125 -222366.4681 156.6896 -265439.9806 -222875.1213 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050 ENERGY: 34 13147.3107 20822.2763 5661.3995 187.1344 -346393.9750 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 19533.2380 5664.6046 187.4826 -345707.8423 31926.7433 0.0000 0.0000 50536.7216 -222919.3928 183.8387 -273456.1144 -222870.5852 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950 ENERGY: 36 23992.4071 18619.4977 5673.2513 188.1412 -345737.5536 31727.7259 0.0000 0.0000 43465.0627 -222071.4678 158.1140 -265536.5304 -222792.6598 158.1140 1784.3270 140.1452 921491.4634 1784.3270 140.1452 ENERGY: 37 27662.2270 18555.9996 5686.0165 189.1736 -346400.2315 31489.4429 0.0000 0.0000 41035.8278 -221781.5441 149.2771 -262817.3719 -222776.0507 149.2771 189.9687 -80.8845 921491.4634 189.9687 -80.8845 ENERGY: 38 21417.9357 19485.8051 5699.4394 190.5896 -347297.8749 31169.4569 0.0000 0.0000 46867.8924 -222466.7559 170.4925 -269334.6483 -222782.6199 170.4925 -1003.8463 -364.7807 921491.4634 -1003.8463 -364.7807 ENERGY: 39 14905.2239 21194.3323 5709.6116 192.2159 -348062.9362 30838.9348 0.0000 0.0000 52072.4157 -223150.2020 189.4251 -275222.6177 -222787.6443 189.4251 -2066.3975 -633.0732 921491.4634 -2066.3975 -633.0732 TIMING: 40 CPU: 19.9972, 0.47567/step Wall: 19.9972, 0.47567/step, 0.0607801 hours remaining, 3220.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 18175.3607 23091.9465 5712.9374 193.7351 -348398.4383 30569.2891 0.0000 0.0000 47793.1195 -222862.0501 173.8582 -270655.1695 -222794.4437 173.8582 -3285.9429 -815.4643 921491.4634 -3285.9429 -815.4643 ENERGY: 41 27454.8770 24388.3754 5707.1933 194.7033 -347996.2241 30319.6952 0.0000 0.0000 37998.4751 -221932.9048 138.2280 -259931.3799 -222755.1647 138.2280 -3958.3725 -910.5637 921491.4634 -3958.3725 -910.5637 ENERGY: 42 30245.9366 24360.9625 5691.6440 194.6822 -346664.6374 29990.2515 0.0000 0.0000 34554.7185 -221626.4420 125.7006 -256181.1605 -222751.8056 125.7006 -2976.0494 -957.7117 921491.4634 -2976.0494 -957.7117 ENERGY: 43 22419.9626 22840.1581 5668.3987 193.3183 -344561.3428 29565.6875 0.0000 0.0000 41572.6525 -222301.1651 151.2299 -263873.8175 -222749.5269 151.2299 -409.4030 -982.8641 921491.4634 -409.4030 -982.8641 ENERGY: 44 13688.4096 20366.1989 5642.0670 190.5057 -342301.7067 29147.7409 0.0000 0.0000 50206.1687 -223060.6159 182.6362 -273266.7846 -222789.1128 182.6362 2147.6094 -988.8248 921491.4634 2147.6094 -988.8248 ENERGY: 45 14321.4099 17966.5588 5618.8540 186.4749 -340529.7787 28826.5124 0.0000 0.0000 50723.4104 -222886.5583 184.5178 -273609.9687 -222752.6209 184.5178 3021.8265 -984.7720 921491.4634 3021.8265 -984.7720 ENERGY: 46 21810.6588 16543.1498 5604.0209 181.6747 -339671.2258 28584.9900 0.0000 0.0000 44777.2511 -222169.4805 162.8873 -266946.7317 -222751.4824 162.8873 1989.9578 -1018.5225 921491.4634 1989.9578 -1018.5225 ENERGY: 47 25437.8368 16504.7275 5601.0153 176.7222 -339657.9450 28339.0468 0.0000 0.0000 41682.3532 -221916.2433 151.6289 -263598.5964 -222754.8497 151.6289 54.8289 -1124.4910 921491.4634 54.8289 -1124.4910 ENERGY: 48 21357.5060 17642.4096 5610.4033 172.2811 -340167.0769 28053.2905 0.0000 0.0000 44880.0446 -222451.1418 163.2613 -267331.1864 -222747.8061 163.2613 -1888.5356 -1283.7456 921491.4634 -1888.5356 -1283.7456 ENERGY: 49 16985.3515 19390.5976 5630.3277 169.0122 -340784.2163 27774.0614 0.0000 0.0000 47923.0135 -222911.8524 174.3308 -270834.8660 -222725.3128 174.3308 -3676.9793 -1433.1005 921491.4634 -3676.9793 -1433.1005 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 19512.3275 21075.3037 5656.6882 167.3307 -341202.9166 27544.8543 0.0000 0.0000 44585.1128 -222661.2995 162.1884 -267246.4123 -222726.3509 162.1884 -5131.5005 -1515.5730 921491.4634 -5131.5005 -1515.5730 ENERGY: 51 25615.9434 22157.8700 5684.9275 167.4747 -341126.1280 27328.9661 0.0000 0.0000 38129.3339 -222041.6123 138.7040 -260170.9463 -222724.6097 138.7040 -5492.8750 -1521.8809 921491.4634 -5492.8750 -1521.8809 ENERGY: 52 26599.5777 22300.8007 5710.5529 169.4115 -340421.7970 27055.6870 0.0000 0.0000 36644.3526 -221941.4147 133.3021 -258585.7673 -222664.4105 133.3021 -4033.2857 -1479.3806 921491.4634 -4033.2857 -1479.3806 ENERGY: 53 20876.6368 21508.4523 5730.1472 172.8903 -339217.4845 26725.0591 0.0000 0.0000 41780.5339 -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 46874.2686 -222830.5812 170.5157 -269704.8498 -222622.2852 170.5157 1612.1874 -1309.5972 921491.4634 1612.1874 -1309.5972 ENERGY: 55 17325.1625 18996.7298 5745.1676 182.3524 -337579.2205 26194.8264 0.0000 0.0000 46522.3672 -222612.6146 169.2356 -269134.9818 -222618.0515 169.2356 2924.0341 -1225.8965 921491.4634 2924.0341 -1225.8965 ENERGY: 56 21834.7095 18663.5591 5743.6590 187.2691 -338017.4582 26036.1974 0.0000 0.0000 43350.8709 -222201.1932 157.6986 -265552.0641 -222594.3333 157.6986 2523.1283 -1193.8778 921491.4634 2523.1283 -1193.8778 ENERGY: 57 22701.7347 19414.2156 5740.7572 191.7056 -339107.6098 25882.7605 0.0000 0.0000 42990.4500 -222185.9861 156.3874 -265176.4361 -222571.6336 156.3874 977.8011 -1232.6113 921491.4634 977.8011 -1232.6113 ENERGY: 58 19883.4031 20861.6710 5739.1627 195.2453 -340404.3081 25718.1138 0.0000 0.0000 45412.5622 -222594.1499 165.1984 -268006.7122 -222577.8453 165.1984 -1125.6285 -1313.5157 921491.4634 -1125.6285 -1313.5157 ENERGY: 59 19374.3744 22284.0261 5740.2029 197.5683 -341451.8758 25574.1727 0.0000 0.0000 45544.2648 -222737.2667 165.6775 -268281.5315 -222582.7241 165.6775 -3411.1338 -1378.9660 921491.4634 -3411.1338 -1378.9660 TIMING: 60 CPU: 29.4983, 0.475056/step Wall: 29.4983, 0.475056/step, 0.0580624 hours remaining, 3220.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 23449.5631 23017.6822 5743.3644 198.4364 -341915.2512 25462.3565 0.0000 0.0000 41666.5932 -222377.2554 151.5716 -264043.8486 -222570.6180 151.5716 -5200.1105 -1391.6025 921491.4634 -5200.1105 -1391.6025 ENERGY: 61 26674.7928 22795.6788 5746.9986 197.7625 -341507.2983 25336.2700 0.0000 0.0000 38754.3265 -222001.4691 140.9776 -260755.7956 -222554.3356 140.9776 -5512.1721 -1343.6393 921491.4634 -5512.1721 -1343.6393 ENERGY: 62 23713.3997 21736.8998 5748.3994 195.5102 -340178.4244 25148.9603 0.0000 0.0000 41422.2907 -222212.9643 150.6829 -263635.2550 -222552.0911 150.6829 -3887.3629 -1256.6182 921491.4634 -3887.3629 -1256.6182 ENERGY: 63 17514.2895 20290.2286 5745.1998 191.8569 -338254.7873 24925.5375 0.0000 0.0000 46858.5846 -222729.0905 170.4587 -269587.6750 -222547.7679 170.4587 -1126.2163 -1146.3291 921491.4634 -1126.2163 -1146.3291 ENERGY: 64 15617.7658 18981.2686 5735.7991 187.1747 -336395.9953 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 18234.5068 5720.3377 182.0597 -335286.5205 24621.7011 0.0000 0.0000 44429.9444 -222392.3323 161.6239 -266822.2767 -222559.5547 161.6239 2327.6923 -981.2891 921491.4634 2327.6923 -981.2891 ENERGY: 66 23379.3197 18178.8888 5700.6416 177.0884 -335167.4132 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 -335835.2250 24451.2304 0.0000 0.0000 43013.1052 -222296.9673 156.4699 -265310.0725 -222563.8339 156.4699 1146.4322 -1149.3075 921491.4634 1146.4322 -1149.3075 ENERGY: 68 17680.6162 19473.4214 5665.6119 169.8446 -336816.7450 24355.0772 0.0000 0.0000 46695.1031 -222777.0706 169.8640 -269472.1737 -222563.1959 169.8640 -533.1231 -1350.2483 921491.4634 -533.1231 -1350.2483 ENERGY: 69 18842.4750 20094.5655 5659.7335 168.3399 -337777.7071 24286.5633 0.0000 0.0000 45946.9670 -222779.0628 167.1424 -268726.0298 -222564.0334 167.1424 -2779.5017 -1554.6030 921491.4634 -2779.5017 -1554.6030 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 24924.5824 20195.1313 5665.1982 168.3680 -338344.4667 24244.1912 0.0000 0.0000 40895.8148 -222251.1808 148.7677 -263146.9956 -222565.8442 148.7677 -4812.4046 -1724.3818 921491.4634 -4812.4046 -1724.3818 ENERGY: 71 28189.8264 19687.0900 5681.7657 169.8512 -338280.6763 24173.9254 0.0000 0.0000 38448.3173 -221929.9003 139.8644 -260378.2176 -222566.4520 139.8644 -5473.5667 -1853.2190 921491.4634 -5473.5667 -1853.2190 ENERGY: 72 23727.6573 18857.6813 5706.8664 172.6037 -337528.2065 24038.3798 0.0000 0.0000 42738.3503 -222286.6677 155.4704 -265025.0179 -222525.8449 155.4704 -4315.3029 -1947.4862 921491.4634 -4315.3029 -1947.4862 ENERGY: 73 16493.2848 18282.5326 5736.5768 176.3701 -336410.7712 23875.1232 0.0000 0.0000 48993.3020 -222853.5816 178.2242 -271846.8835 -222501.3402 178.2242 -2196.1796 -1993.4479 921491.4634 -2196.1796 -1993.4479 ENERGY: 74 14920.3256 18445.5881 5765.7962 180.7323 -335459.2338 23754.9617 0.0000 0.0000 49505.8492 -222885.9807 180.0887 -272391.8299 -222496.3762 180.0887 -495.0839 -2003.1168 921491.4634 -495.0839 -2003.1168 ENERGY: 75 19899.6435 19448.4298 5789.8058 185.2404 -335174.0287 23698.7353 0.0000 0.0000 43811.0535 -222341.1205 159.3726 -266152.1740 -222492.3611 159.3726 105.3885 -2013.1492 921491.4634 105.3885 -2013.1492 ENERGY: 76 24088.0853 20909.5964 5804.9697 189.4305 -335690.6755 23665.5789 0.0000 0.0000 39065.9954 -221967.0192 142.1114 -261033.0145 -222445.7223 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 -262662.5510 -222417.3393 147.1980 -599.8258 -2169.1062 921491.4634 -599.8258 -2169.1062 ENERGY: 78 17886.0019 22851.3492 5805.4285 195.2662 -337741.3159 23553.3821 0.0000 0.0000 44753.0527 -222696.8353 162.7993 -267449.8880 -222421.1608 162.7993 -1412.5336 -2278.9368 921491.4634 -1412.5336 -2278.9368 ENERGY: 79 18108.1443 22595.1006 5794.6681 196.2478 -338412.9962 23516.3124 0.0000 0.0000 45459.4053 -222743.1176 165.3688 -268202.5229 -222423.9076 165.3688 -2660.1326 -2353.4764 921491.4634 -2660.1326 -2353.4764 TIMING: 80 CPU: 38.985, 0.474335/step Wall: 38.985, 0.474335/step, 0.0553391 hours remaining, 3221.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 23193.1683 21560.0612 5781.8893 195.6591 -338486.0881 23496.1344 0.0000 0.0000 41930.4061 -222328.7696 152.5313 -264259.1757 -222421.6002 152.5313 -3928.2140 -2382.1056 921491.4634 -3928.2140 -2382.1056 ENERGY: 81 26423.0616 20084.9471 5771.1022 193.5009 -337763.9086 23440.7321 0.0000 0.0000 39839.6519 -222010.9128 144.9257 -261850.5647 -222384.6117 144.9257 -4377.6861 -2356.2322 921491.4634 -4377.6861 -2356.2322 ENERGY: 82 23281.9359 18596.7909 5764.2397 189.9463 -336325.0809 23318.6738 0.0000 0.0000 42895.4652 -222278.0291 156.0419 -265173.4944 -222383.3809 156.0419 -3616.8100 -2297.6228 921491.4634 -3616.8100 -2297.6228 ENERGY: 83 17463.4116 17611.3785 5761.4800 185.4557 -334548.5449 23165.5264 0.0000 0.0000 47631.4997 -222729.7930 173.2703 -270361.2927 -222380.7998 173.2703 -2245.6202 -2209.9239 921491.4634 -2245.6202 -2209.9239 ENERGY: 84 15692.0181 17521.7594 5761.2958 180.7102 -333070.6344 23043.3534 0.0000 0.0000 48072.9174 -222798.5801 174.8761 -270871.4975 -222420.9191 174.8761 -1264.6407 -2119.1646 921491.4634 -1264.6407 -2119.1646 ENERGY: 85 19034.4748 18377.7083 5761.3316 176.5397 -332350.3363 22972.2187 0.0000 0.0000 43641.9416 -222386.1216 158.7574 -266028.0632 -222396.4596 158.7574 -1101.4911 -2031.8233 921491.4634 -1101.4911 -2031.8233 ENERGY: 86 22361.2996 19720.3241 5758.5583 173.6091 -332514.8437 22921.5212 0.0000 0.0000 39480.2342 -222099.2972 143.6182 -261579.5314 -222396.4727 143.6182 -1408.4308 -1992.0456 921491.4634 -1408.4308 -1992.0456 ENERGY: 87 21898.5873 20858.8152 5750.7775 172.4431 -333299.4427 22859.7331 0.0000 0.0000 39513.3019 -222245.7846 143.7385 -261759.0864 -222398.3221 143.7385 -1739.2135 -2002.6067 921491.4634 -1739.2135 -2002.6067 ENERGY: 88 19807.2124 21236.1262 5737.2297 173.3188 -334313.4194 22793.0785 0.0000 0.0000 42007.3339 -222559.1199 152.8111 -264566.4538 -222408.9128 152.8111 -2036.3958 -2043.8955 921491.4634 -2036.3958 -2043.8955 ENERGY: 89 20138.2922 20745.5546 5719.3133 176.3160 -335202.8321 22743.6988 0.0000 0.0000 43113.7498 -222565.9075 156.8360 -265679.6572 -222389.0013 156.8360 -2409.8246 -2071.1686 921491.4634 -2409.8246 -2071.1686 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 22711.6048 19691.0676 5699.8921 181.1111 -335712.1130 22705.2746 0.0000 0.0000 42377.6759 -222345.4870 154.1583 -264723.1628 -222389.2092 154.1583 -2670.9832 -2080.5818 921491.4634 -2670.9832 -2080.5818 ENERGY: 91 23737.5989 18627.1145 5683.0577 187.2277 -335678.4157 22643.5819 0.0000 0.0000 42539.3830 -222260.4521 154.7466 -264799.8351 -222388.3580 154.7466 -2499.0954 -2078.8098 921491.4634 -2499.0954 -2078.8098 ENERGY: 92 21523.8222 18060.4536 5672.6738 194.0387 -335129.0785 22543.7115 0.0000 0.0000 44665.3079 -222469.0708 162.4801 -267134.3787 -222389.6058 162.4801 -1910.9684 -2078.9076 921491.4634 -1910.9684 -2078.9076 ENERGY: 93 18788.3598 18281.5995 5671.3717 200.9119 -334319.2924 22433.7892 0.0000 0.0000 46311.8833 -222631.3770 168.4699 -268943.2603 -222367.8860 168.4699 -1385.1718 -2068.2565 921491.4634 -1385.1718 -2068.2565 ENERGY: 94 18530.9328 19242.9914 5679.4418 207.1113 -333693.3061 22351.2077 0.0000 0.0000 45144.9171 -222536.7039 164.2248 -267681.6210 -222367.0864 164.2248 -1347.2600 -2063.4575 921491.4634 -1347.2600 -2063.4575 ENERGY: 95 20040.4586 20654.3436 5695.3527 212.0382 -333603.6976 22302.2586 0.0000 0.0000 42387.6998 -222311.5462 154.1948 -264699.2460 -222367.4633 154.1948 -1793.7082 -2083.6407 921491.4634 -1793.7082 -2083.6407 ENERGY: 96 20584.1064 22050.3788 5716.0483 215.1945 -334091.8992 22265.7316 0.0000 0.0000 40970.7077 -222289.7317 149.0402 -263260.4394 -222356.3661 149.0402 -2389.6990 -2142.8256 921491.4634 -2389.6990 -2142.8256 ENERGY: 97 19809.1309 22949.2011 5737.7476 216.2279 -334886.9641 22225.8322 0.0000 0.0000 41505.2398 -222443.5846 150.9847 -263948.8244 -222346.5816 150.9847 -2891.9374 -2214.1666 921491.4634 -2891.9374 -2214.1666 ENERGY: 98 19979.7556 22958.8353 5756.3117 214.8681 -335616.8432 22188.2114 0.0000 0.0000 41993.4227 -222525.4383 152.7605 -264518.8610 -222347.6398 152.7605 -3206.5490 -2272.3421 921491.4634 -3206.5490 -2272.3421 ENERGY: 99 22029.8952 22024.0796 5768.5777 211.0972 -336009.8230 22159.4701 0.0000 0.0000 41425.1769 -222391.5264 150.6934 -263816.7033 -222348.0705 150.6934 -3235.8098 -2296.7688 921491.4634 -3235.8098 -2296.7688 LDB: ============= START OF LOAD BALANCING ============== 54.3887 LDB: Largest compute 200 load 0.429889 is 1.2% of average load 36.845664 LDB: Average compute 0.051621 is 0.1% of average load 36.845664 LDB: Partitioning computes with target load 3.684566 LDB: Increased migratable compute count from 2736 to 2736 LDB: Largest unpartitionable compute is 0.056017 LDB: ============== END OF LOAD BALANCING =============== 54.3909 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54.3917 Info: Initial time: 4 CPUs 0.474909 s/step 5.49663 days/ns 3221.53 MB memory TIMING: 100 CPU: 48.4652, 0.474009/step Wall: 48.4652, 0.474009/step, 0.0526677 hours remaining, 3221.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 23587.3020 20475.3730 5773.0376 205.1509 -335896.4623 22125.7987 0.0000 0.0000 41455.8050 -222273.9950 150.8048 -263729.8000 -222326.1725 150.8048 -2788.3920 -2294.3880 921491.4634 -2788.3920 -2294.3880 ENERGY: 101 22287.3000 18933.8502 5770.3900 197.5201 -335238.2412 22065.3980 0.0000 0.0000 43590.2956 -222393.4874 158.5695 -265983.7829 -222319.4706 158.5695 -1880.2674 -2262.6846 921491.4634 -1880.2674 -2262.6846 ENERGY: 102 19420.3336 17951.6562 5762.8059 188.8891 -334088.2233 21980.7895 0.0000 0.0000 46153.7217 -222630.0273 167.8946 -268783.7490 -222317.3981 167.8946 -924.5795 -2215.2271 921491.4634 -924.5795 -2215.2271 ENERGY: 103 18429.6589 17794.2510 5753.5002 180.0834 -332765.4444 21898.9792 0.0000 0.0000 46061.5884 -222647.3834 167.5594 -268708.9717 -222315.0114 167.5594 -521.9323 -2162.1475 921491.4634 -521.9323 -2162.1475 ENERGY: 104 20135.5161 18313.1191 5745.4365 171.9705 -331716.6192 21838.6802 0.0000 0.0000 43114.8219 -222397.0748 156.8399 -265511.8967 -222300.0342 156.8399 -904.7452 -2132.5694 921491.4634 -904.7452 -2132.5694 ENERGY: 105 21674.8147 19112.5118 5740.5773 165.3638 -331353.5904 21791.8563 0.0000 0.0000 40663.3131 -222205.1533 147.9220 -262868.4665 -222297.2862 147.9220 -1781.0302 -2140.0925 921491.4634 -1781.0302 -2140.0925 ENERGY: 106 20688.3526 19760.1602 5739.0355 160.9482 -331684.6911 21743.4748 0.0000 0.0000 41270.8909 -222321.8289 150.1322 -263592.7198 -222299.8103 150.1322 -2687.8654 -2192.8737 921491.4634 -2687.8654 -2192.8737 ENERGY: 107 18828.1851 20041.3659 5739.7936 159.1631 -332486.5660 21693.8616 0.0000 0.0000 43452.4231 -222571.7735 158.0680 -266024.1967 -222302.3924 158.0680 -3435.4055 -2264.9714 921491.4634 -3435.4055 -2264.9714 ENERGY: 108 19374.7527 19955.6334 5740.9974 160.1493 -333435.9261 21654.4582 0.0000 0.0000 43952.1728 -222597.7623 159.8859 -266549.9351 -222305.0562 159.8859 -3989.5483 -2325.7046 921491.4634 -3989.5483 -2325.7046 ENERGY: 109 22394.0521 19651.8555 5740.7059 163.7566 -334323.6675 21623.9119 0.0000 0.0000 42380.9038 -222368.4817 154.1701 -264749.3855 -222289.2480 154.1701 -4162.2877 -2354.5142 921491.4634 -4162.2877 -2354.5142 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 24310.7313 19315.3191 5736.8740 169.5643 -334907.1598 21583.6716 0.0000 0.0000 41568.0398 -222222.9597 151.2131 -263790.9995 -222288.3775 151.2131 -3608.1962 -2356.1915 921491.4634 -3608.1962 -2356.1915 ENERGY: 111 22660.5937 19186.3867 5728.6091 176.9885 -335028.8258 21518.8536 0.0000 0.0000 43385.4034 -222371.9908 157.8242 -265757.3942 -222286.8994 157.8242 -2331.3777 -2338.2312 921491.4634 -2331.3777 -2338.2312 ENERGY: 112 19381.8200 19463.5169 5716.4074 185.3624 -334677.6374 21440.9489 0.0000 0.0000 45860.8185 -222628.7633 166.8291 -268489.5818 -222302.4567 166.8291 -894.2293 -2309.1964 921491.4634 -894.2293 -2309.1964 ENERGY: 113 18216.1582 20180.8084 5702.4491 194.0323 -334046.4825 21376.2231 0.0000 0.0000 45761.5816 -222615.2299 166.4681 -268376.8115 -222273.7400 166.4681 -55.6425 -2273.8625 921491.4634 -55.6425 -2273.8625 ENERGY: 114 19843.9972 21062.4095 5689.3793 202.2945 -333472.4289 21337.7637 0.0000 0.0000 42964.6871 -222371.8976 156.2937 -265336.5847 -222272.2451 156.2937 -128.5963 -2261.6571 921491.4634 -128.5963 -2261.6571 ENERGY: 115 21448.4485 21679.6562 5680.2429 209.5308 -333239.9680 21316.4507 0.0000 0.0000 40710.1057 -222195.5331 148.0922 -262905.6388 -222272.7006 148.0922 -905.3248 -2296.5621 921491.4634 -905.3248 -2296.5621 ENERGY: 116 20838.2583 21694.4197 5677.2615 215.2237 -333429.0369 21301.4964 0.0000 0.0000 41385.0931 -222317.2843 150.5476 -263702.3774 -222276.5257 150.5476 -2000.5239 -2380.1423 921491.4634 -2000.5239 -2380.1423 ENERGY: 117 19309.7303 21105.1713 5681.4214 219.0426 -333858.2255 21295.0741 0.0000 0.0000 43733.0003 -222514.7854 159.0886 -266247.7857 -222254.7025 159.0886 -3196.9893 -2479.5443 921491.4634 -3196.9893 -2479.5443 ENERGY: 118 19488.7485 20180.1712 5691.5867 220.7069 -334305.8418 21303.6951 0.0000 0.0000 44852.5144 -222568.4190 163.1611 -267420.9335 -222257.5958 163.1611 -4287.8518 -2560.8627 921491.4634 -4287.8518 -2560.8627 ENERGY: 119 21608.8169 19327.4370 5705.7183 220.1523 -334582.5767 21318.6507 0.0000 0.0000 43971.5398 -222430.2617 159.9564 -266401.8015 -222258.7219 159.9564 -4948.0951 -2603.4635 921491.4634 -4948.0951 -2603.4635 LDB: ============= START OF LOAD BALANCING ============== 63.8514 LDB: ============== END OF LOAD BALANCING =============== 63.8514 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63.8519 TIMING: 120 CPU: 57.9225, 0.472863/step Wall: 57.9225, 0.472863/step, 0.0499133 hours remaining, 3221.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 23278.7482 18843.5009 5721.1112 217.5091 -334559.3219 21317.8986 0.0000 0.0000 42838.0030 -222342.5510 155.8329 -265180.5539 -222260.9693 155.8329 -4802.3838 -2609.8232 921491.4634 -4802.3838 -2609.8232 ENERGY: 121 22753.8286 18833.9840 5735.1155 213.1885 -334109.3886 21287.1663 0.0000 0.0000 42902.9081 -222383.1976 156.0690 -265286.1057 -222238.8455 156.0690 -3789.7329 -2573.0323 921491.4634 -3789.7329 -2573.0323 ENERGY: 122 20911.3204 19183.7910 5744.9150 207.6394 -333246.0909 21235.0875 0.0000 0.0000 43471.2678 -222492.0697 158.1365 -265963.3375 -222236.2048 158.1365 -2259.2350 -2503.9465 921491.4634 -2259.2350 -2503.9465 ENERGY: 123 19716.6566 19702.2260 5748.9495 201.5075 -332195.6663 21181.3172 0.0000 0.0000 43159.1486 -222485.8609 157.0011 -265645.0095 -222233.3015 157.0011 -827.7757 -2423.1751 921491.4634 -827.7757 -2423.1751 ENERGY: 124 19701.7330 20151.8501 5747.1965 195.4812 -331340.9822 21138.0467 0.0000 0.0000 42008.6529 -222398.0218 152.8159 -264406.6747 -222234.8509 152.8159 8.3516 -2371.2952 921491.4634 8.3516 -2371.2952 ENERGY: 125 19961.8490 20319.7041 5741.5018 190.2907 -331002.3874 21106.9631 0.0000 0.0000 41347.6159 -222334.4628 150.4113 -263682.0788 -222218.5352 150.4113 16.1239 -2370.5229 921491.4634 16.1239 -2370.5229 ENERGY: 126 19913.8781 20060.3738 5734.4100 186.3237 -331257.3386 21089.4917 0.0000 0.0000 41888.6055 -222384.2556 152.3792 -264272.8612 -222220.0404 152.3792 -757.3346 -2430.8872 921491.4634 -757.3346 -2430.8872 ENERGY: 127 20034.1248 19457.5517 5728.8730 183.8512 -331985.2679 21088.4979 0.0000 0.0000 43047.2720 -222445.0973 156.5941 -265492.3693 -222223.2518 156.5941 -2122.5054 -2533.3235 921491.4634 -2122.5054 -2533.3235 ENERGY: 128 20681.9268 18818.3077 5727.0308 182.9174 -332977.2826 21101.0436 0.0000 0.0000 44006.3125 -222459.7438 160.0829 -266466.0563 -222232.5707 160.0829 -3698.9566 -2655.1908 921491.4634 -3698.9566 -2655.1908 ENERGY: 129 21368.2885 18554.7975 5729.8505 183.4688 -333997.8249 21115.0501 0.0000 0.0000 44607.0893 -222439.2802 162.2683 -267046.3696 -222215.2566 162.2683 -4993.9820 -2763.9222 921491.4634 -4993.9820 -2763.9222 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 21553.6087 18898.7760 5736.4508 185.0194 -334776.0136 21118.0422 0.0000 0.0000 44811.1497 -222472.9667 163.0106 -267284.1164 -222216.5365 163.0106 -5536.0554 -2842.3154 921491.4634 -5536.0554 -2842.3154 ENERGY: 131 21530.9956 19804.6627 5745.0872 187.0957 -335083.2643 21105.7069 0.0000 0.0000 44221.5103 -222488.2060 160.8657 -266709.7163 -222215.1805 160.8657 -5164.7863 -2872.9597 921491.4634 -5164.7863 -2872.9597 ENERGY: 132 21696.5183 20951.9797 5753.4447 189.2233 -334841.7369 21081.3851 0.0000 0.0000 42732.1267 -222437.0591 155.4477 -265169.1858 -222222.8147 155.4477 -4015.6410 -2856.5553 921491.4634 -4015.6410 -2856.5553 ENERGY: 133 21569.7010 21939.4306 5759.4053 191.1377 -334187.7140 21049.8506 0.0000 0.0000 41346.5716 -222331.6173 150.4075 -263678.1888 -222209.0243 150.4075 -2436.6193 -2806.2333 921491.4634 -2436.6193 -2806.2333 ENERGY: 134 20380.1719 22407.7422 5761.0449 192.4922 -333420.8527 21018.0949 0.0000 0.0000 41320.1610 -222341.1456 150.3114 -263661.3066 -222206.0448 150.3114 -846.9781 -2759.4268 921491.4634 -846.9781 -2759.4268 ENERGY: 135 18735.1493 22221.9401 5757.7067 193.2251 -332860.3443 20999.0422 0.0000 0.0000 42497.1277 -222456.1531 154.5929 -264953.2808 -222204.4871 154.5929 191.9083 -2745.1432 921491.4634 191.9083 -2745.1432 ENERGY: 136 18381.4540 21453.0793 5750.0867 193.4037 -332655.7489 21006.3295 0.0000 0.0000 43348.3541 -222523.0417 157.6894 -265871.3958 -222211.0693 157.6894 198.1850 -2776.3543 921491.4634 198.1850 -2776.3543 ENERGY: 137 19975.5716 20347.8314 5740.3098 193.2572 -332832.5919 21040.1067 0.0000 0.0000 43092.4470 -222443.0683 156.7585 -265535.5152 -222209.8937 156.7585 -927.2503 -2841.0685 921491.4634 -927.2503 -2841.0685 ENERGY: 138 21874.8524 19195.4803 5730.8549 192.8766 -333203.4343 21083.5324 0.0000 0.0000 42784.9639 -222340.8738 155.6399 -265125.8378 -222213.1815 155.6399 -2704.7055 -2927.3525 921491.4634 -2704.7055 -2927.3525 ENERGY: 139 22116.0295 18330.1125 5724.2505 192.4679 -333575.3362 21115.6332 0.0000 0.0000 43705.6789 -222391.1635 158.9892 -266096.8424 -222217.3488 158.9892 -4443.4107 -3015.1528 921491.4634 -4443.4107 -3015.1528 TIMING: 140 CPU: 67.3773, 0.47274/step Wall: 67.3773, 0.47274/step, 0.047274 hours remaining, 3221.863281 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 17997.1578 5722.1741 192.2140 -333726.9441 21127.4061 0.0000 0.0000 45144.2513 -222551.1433 164.2224 -267695.3946 -222224.0361 164.2224 -5617.7626 -3080.3638 921491.4634 -5617.7626 -3080.3638 ENERGY: 141 20605.2148 18251.9195 5725.3083 192.2642 -333525.1323 21120.3060 0.0000 0.0000 45039.8864 -222590.2331 163.8427 -267630.1195 -222215.3920 163.8427 -6017.5037 -3087.0005 921491.4634 -6017.5037 -3087.0005 ENERGY: 142 21702.7400 18860.4298 5732.9228 192.6003 -332879.0280 21093.2714 0.0000 0.0000 42868.0674 -222428.9963 155.9422 -265297.0637 -222213.3920 155.9422 -5532.0376 -3029.5546 921491.4634 -5532.0376 -3029.5546 ENERGY: 143 22457.6180 19468.7635 5743.5741 193.1827 -331957.5932 21040.0377 0.0000 0.0000 40797.9948 -222256.4223 148.4119 -263054.4171 -222209.6223 148.4119 -4179.8277 -2928.5086 921491.4634 -4179.8277 -2928.5086 ENERGY: 144 21007.3340 19787.0057 5755.2166 193.9151 -331097.8394 20965.2215 0.0000 0.0000 41087.3102 -222301.8363 149.4643 -263389.1465 -222194.0939 149.4643 -2265.2408 -2825.3503 921491.4634 -2265.2408 -2825.3503 ENERGY: 145 18390.7601 19760.7601 5765.7577 194.6436 -330692.1919 20892.9233 0.0000 0.0000 43191.0818 -222496.2653 157.1173 -265687.3471 -222180.9590 157.1173 -495.5030 -2742.5238 921491.4634 -495.5030 -2742.5238 ENERGY: 146 17494.3907 19517.0963 5773.0763 195.1974 -330883.4472 20850.7305 0.0000 0.0000 44468.0626 -222584.8934 161.7626 -267052.9560 -222180.0850 161.7626 380.5831 -2698.3695 921491.4634 380.5831 -2698.3695 ENERGY: 147 19349.0815 19284.4051 5776.1299 195.3841 -331633.2788 20843.7952 0.0000 0.0000 43729.9297 -222454.5532 159.0775 -266184.4829 -222180.7853 159.0775 12.4496 -2697.6200 921491.4634 12.4496 -2697.6200 ENERGY: 148 21731.1608 19240.1451 5775.1361 195.0156 -332748.3458 20852.0477 0.0000 0.0000 42647.1434 -222307.6971 155.1386 -264954.8405 -222173.9041 155.1386 -1313.5162 -2742.2255 921491.4634 -1313.5162 -2742.2255 ENERGY: 149 22154.0980 19476.6232 5771.6403 193.9272 -333952.9654 20853.5364 0.0000 0.0000 43165.2620 -222337.8783 157.0234 -265503.1404 -222149.8011 157.0234 -2998.4810 -2814.2281 921491.4634 -2998.4810 -2814.2281 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 21015.8992 19956.3835 5767.3089 192.0924 -334899.3753 20845.5771 0.0000 0.0000 44606.5897 -222515.5245 162.2665 -267122.1142 -222153.2666 162.2665 -4472.9373 -2881.9211 921491.4634 -4472.9373 -2881.9211 ENERGY: 151 20656.1100 20586.9276 5763.7530 189.5631 -335303.4337 20835.7247 0.0000 0.0000 44710.6378 -222560.7175 162.6450 -267271.3554 -222155.1379 162.6450 -5407.8406 -2907.6330 921491.4634 -5407.8406 -2907.6330 ENERGY: 152 21757.0223 21203.4203 5761.8055 186.4838 -335072.1089 20820.7501 0.0000 0.0000 42914.6705 -222427.9564 156.1118 -265342.6269 -222175.0516 156.1118 -5552.0271 -2878.0875 921491.4634 -5552.0271 -2878.0875 ENERGY: 153 22396.4538 21618.6023 5761.5688 183.0547 -334307.6862 20787.1624 0.0000 0.0000 41296.2810 -222264.5633 150.2245 -263560.8443 -222152.0205 150.2245 -4765.4777 -2800.4121 921491.4634 -4765.4777 -2800.4121 ENERGY: 154 20952.1345 21640.3347 5761.9239 179.5647 -333344.9138 20735.3659 0.0000 0.0000 41746.1292 -222329.4610 151.8609 -264075.5901 -222148.7916 151.8609 -3178.1875 -2707.3606 921491.4634 -3178.1875 -2707.3606 ENERGY: 155 18734.5493 21249.5941 5761.4993 176.3183 -332564.0959 20691.4724 0.0000 0.0000 43448.4574 -222502.2052 158.0535 -265950.6626 -222145.9855 158.0535 -1408.3065 -2623.9032 921491.4634 -1408.3065 -2623.9032 ENERGY: 156 18312.4485 20599.9074 5758.8570 173.6449 -332218.9148 20684.3829 0.0000 0.0000 44137.5522 -222552.1219 160.5603 -266689.6741 -222166.8048 160.5603 -219.5096 -2571.5313 921491.4634 -219.5096 -2571.5313 ENERGY: 157 20043.0838 19943.2666 5753.0947 171.8900 -332363.0659 20715.7865 0.0000 0.0000 43325.6934 -222410.2511 157.6070 -265735.9445 -222155.5010 157.6070 -38.8543 -2554.7665 921491.4634 -38.8543 -2554.7665 ENERGY: 158 21695.0845 19425.3239 5743.5667 171.3409 -332829.8101 20761.5805 0.0000 0.0000 42713.6820 -222319.2316 155.3806 -265032.9136 -222157.3221 155.3806 -715.5935 -2586.7969 921491.4634 -715.5935 -2586.7969 ENERGY: 159 21695.6534 19084.6409 5730.9315 172.1899 -333376.4005 20800.7929 0.0000 0.0000 43483.6005 -222408.5913 158.1814 -265892.1918 -222160.0970 158.1814 -1882.1011 -2660.7875 921491.4634 -1882.1011 -2660.7875 TIMING: 160 CPU: 76.8179, 0.472028/step Wall: 76.8179, 0.472028/step, 0.0445804 hours remaining, 3221.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 21093.2842 18859.3045 5717.0749 174.4916 -333735.9154 20833.5471 0.0000 0.0000 44515.8596 -222542.3535 161.9365 -267058.2131 -222175.6788 161.9365 -3202.8704 -2752.7604 921491.4634 -3202.8704 -2752.7604 ENERGY: 161 21561.6001 18685.5959 5704.9782 178.2042 -333710.7597 20865.7132 0.0000 0.0000 44220.7113 -222493.9568 160.8628 -266714.6681 -222160.9740 160.8628 -4385.1101 -2823.4851 921491.4634 -4385.1101 -2823.4851 ENERGY: 162 22512.8125 18508.1492 5697.2826 183.0024 -333202.6498 20887.8857 0.0000 0.0000 43070.6067 -222342.9106 156.6790 -265413.5173 -222161.4908 156.6790 -5004.1554 -2859.8870 921491.4634 -5004.1554 -2859.8870 ENERGY: 163 21937.9852 18346.8656 5696.1509 188.4544 -332368.8226 20884.6196 0.0000 0.0000 43005.6962 -222309.0507 156.4429 -265314.7469 -222160.7803 156.4429 -4776.8221 -2868.7270 921491.4634 -4776.8221 -2868.7270 ENERGY: 164 19652.8067 18261.0400 5702.5306 194.0206 -331567.4471 20861.9109 0.0000 0.0000 44426.5344 -222468.6039 161.6115 -266895.1384 -222170.9034 161.6115 -3836.1734 -2870.4449 921491.4634 -3836.1734 -2870.4449 ENERGY: 165 18074.0953 18343.8150 5716.1638 199.2019 -331183.0468 20849.6743 0.0000 0.0000 45425.8564 -222574.2402 165.2468 -268000.0965 -222153.1699 165.2468 -2737.5187 -2867.1446 921491.4634 -2737.5187 -2867.1446 ENERGY: 166 18979.7070 18650.1653 5734.9735 203.3281 -331407.1004 20870.8940 0.0000 0.0000 44483.6889 -222484.3436 161.8194 -266968.0325 -222151.2328 161.8194 -1964.3636 -2870.3839 921491.4634 -1964.3636 -2870.3839 ENERGY: 167 21026.8306 19216.2867 5755.9248 205.8794 -332212.1862 20917.6389 0.0000 0.0000 42775.8062 -222313.8196 155.6066 -265089.6259 -222150.5299 155.6066 -1671.2498 -2889.5868 921491.4634 -1671.2498 -2889.5868 ENERGY: 168 21619.4180 19999.6889 5775.3367 206.4584 -333382.4926 20963.4338 0.0000 0.0000 42492.3351 -222325.8217 154.5754 -264818.1568 -222149.7708 154.5754 -1735.9904 -2933.5976 921491.4634 -1735.9904 -2933.5976 ENERGY: 169 20648.4664 20870.4068 5789.9166 204.9287 -334596.5070 20994.5723 0.0000 0.0000 43600.1910 -222488.0252 158.6055 -266088.2162 -222133.5316 158.6055 -2095.8775 -2988.7947 921491.4634 -2095.8775 -2988.7947 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 20485.0013 21574.3800 5797.0542 201.1981 -335480.2501 21017.8094 0.0000 0.0000 43834.2688 -222570.5383 159.4570 -266404.8071 -222135.2421 159.4570 -2696.1966 -3030.4960 921491.4634 -2696.1966 -3030.4960 ENERGY: 171 22225.3640 21884.1726 5796.1347 195.5169 -335757.0015 21036.7488 0.0000 0.0000 42205.8539 -222413.2105 153.5333 -264619.0644 -222135.5893 153.5333 -3373.1625 -3035.3578 921491.4634 -3373.1625 -3035.3578 ENERGY: 172 23612.5241 21689.2904 5788.4217 188.3823 -335345.7507 21036.2039 0.0000 0.0000 40787.7257 -222243.2026 148.3745 -263030.9283 -222132.3042 148.3745 -3754.4379 -3004.4812 921491.4634 -3754.4379 -3004.4812 ENERGY: 173 22089.5492 21081.4671 5776.7002 180.5475 -334414.6777 21003.0505 0.0000 0.0000 41986.3985 -222296.9646 152.7350 -264283.3632 -222121.1461 152.7350 -3608.5986 -2944.3814 921491.4634 -3608.5986 -2944.3814 ENERGY: 174 18699.8474 20250.6917 5763.7521 172.7179 -333314.9342 20954.5022 0.0000 0.0000 44924.4952 -222548.9278 163.4230 -267473.4230 -222120.6679 163.4230 -3086.0088 -2871.4631 921491.4634 -3086.0088 -2871.4631 ENERGY: 175 17219.9377 19455.5736 5752.1494 165.6559 -332464.6997 20928.3118 0.0000 0.0000 46291.0143 -222652.0569 168.3940 -268943.0713 -222120.1886 168.3940 -2676.4056 -2794.4451 921491.4634 -2676.4056 -2794.4451 ENERGY: 176 19195.1039 18891.7630 5743.5896 160.0071 -332124.2129 20943.2095 0.0000 0.0000 44722.5120 -222468.0278 162.6882 -267190.5397 -222127.3370 162.6882 -2658.3221 -2727.5044 921491.4634 -2658.3221 -2727.5044 ENERGY: 177 21863.3195 18664.1736 5738.9484 156.2659 -332371.2412 20981.6519 0.0000 0.0000 42714.2625 -222252.6195 155.3827 -264966.8820 -222125.5136 155.3827 -2870.6845 -2681.8089 921491.4634 -2870.6845 -2681.8089 ENERGY: 178 21917.7899 18733.9559 5737.6245 154.5770 -332975.2975 21015.2133 0.0000 0.0000 43101.1545 -222314.9824 156.7902 -265416.1369 -222126.1321 156.7902 -2936.2255 -2665.7682 921491.4634 -2936.2255 -2665.7682 ENERGY: 179 20058.5719 19018.0839 5738.2698 154.9022 -333648.1817 21038.3004 0.0000 0.0000 45070.9164 -222569.1372 163.9556 -267640.0536 -222127.1793 163.9556 -2805.2706 -2668.3444 921491.4634 -2805.2706 -2668.3444 TIMING: 180 CPU: 86.2441, 0.471313/step Wall: 86.2441, 0.471313/step, 0.0418945 hours remaining, 3222.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 19770.2942 19384.7963 5738.8341 156.9935 -334084.3522 21065.2916 0.0000 0.0000 45324.2214 -222643.9211 164.8771 -267968.1424 -222142.6343 164.8771 -2684.8628 -2671.3561 921491.4634 -2684.8628 -2671.3561 ENERGY: 181 22122.8094 19693.8082 5737.3498 160.4696 -334134.1966 21097.1423 0.0000 0.0000 42906.0429 -222416.5745 156.0804 -265322.6174 -222134.4681 156.0804 -2655.0377 -2656.7563 921491.4634 -2655.0377 -2656.7563 ENERGY: 182 23922.3457 19800.0772 5732.0748 164.8150 -333691.2982 21109.5294 0.0000 0.0000 40770.0180 -222192.4383 148.3101 -262962.4562 -222132.7633 148.3101 -2461.5987 -2635.7203 921491.4634 -2461.5987 -2635.7203 ENERGY: 183 22149.3487 19677.1533 5722.7616 169.5349 -332921.8737 21084.4911 0.0000 0.0000 41834.8234 -222283.7606 152.1836 -264118.5840 -222131.2589 152.1836 -1990.8047 -2626.5158 921491.4634 -1990.8047 -2626.5158 ENERGY: 184 18376.8757 19424.9915 5710.5469 174.1844 -332181.9081 21042.4479 0.0000 0.0000 44880.5527 -222572.3090 163.2631 -267452.8617 -222144.6141 163.2631 -1576.6178 -2645.2274 921491.4634 -1576.6178 -2645.2274 ENERGY: 185 16957.7746 19234.6873 5697.7241 178.4155 -331895.6962 21023.9443 0.0000 0.0000 46149.4988 -222653.6517 167.8792 -268803.1505 -222128.1655 167.8792 -1752.9885 -2679.2078 921491.4634 -1752.9885 -2679.2078 ENERGY: 186 19266.0406 19234.9570 5686.4352 181.9571 -332240.0938 21043.7459 0.0000 0.0000 44391.5888 -222435.3690 161.4844 -266826.9578 -222129.2887 161.4844 -2596.4733 -2731.4264 921491.4634 -2596.4733 -2731.4264 ENERGY: 187 22073.2967 19471.4303 5678.7398 184.6336 -333156.1127 21076.9265 0.0000 0.0000 42449.0057 -222222.0800 154.4178 -264671.0857 -222130.9079 154.4178 -3641.8536 -2802.0867 921491.4634 -3641.8536 -2802.0867 ENERGY: 188 22101.1829 19886.6773 5676.0120 186.3502 -334382.7609 21093.9044 0.0000 0.0000 43113.1616 -222325.4725 156.8338 -265438.6341 -222135.3906 156.8338 -4316.2654 -2887.0591 921491.4634 -4316.2654 -2887.0591 ENERGY: 189 20394.2461 20391.8601 5678.8863 187.1154 -335558.5037 21096.5840 0.0000 0.0000 45245.6388 -222564.1729 164.5912 -267809.8118 -222116.4321 164.5912 -4451.6368 -2950.0786 921491.4634 -4451.6368 -2950.0786 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 20342.0725 20848.4448 5686.3598 187.0164 -336318.7429 21106.5487 0.0000 0.0000 45533.2634 -222615.0372 165.6375 -268148.3007 -222116.1588 165.6375 -4141.9209 -2962.8209 921491.4634 -4141.9209 -2962.8209 ENERGY: 191 22534.8505 21157.2826 5696.5257 186.2614 -336419.5247 21124.8644 0.0000 0.0000 43330.7336 -222389.0065 157.6253 -265719.7401 -222114.1138 157.6253 -3471.5976 -2915.5481 921491.4634 -3471.5976 -2915.5481 ENERGY: 192 23768.4830 21244.3747 5706.8010 185.1520 -335814.4789 21125.1404 0.0000 0.0000 41560.2538 -222224.2740 151.1848 -263784.5278 -222108.6417 151.1848 -2412.4654 -2830.7902 921491.4634 -2412.4654 -2830.7902 ENERGY: 193 21710.8595 21097.1072 5714.9848 184.0570 -334711.3257 21092.9042 0.0000 0.0000 42578.8348 -222332.5782 154.8901 -264911.4130 -222093.8902 154.8901 -1181.4695 -2735.1545 921491.4634 -1181.4695 -2735.1545 ENERGY: 194 18383.3651 20711.5281 5719.3482 183.2863 -333492.4631 21054.1040 0.0000 0.0000 44867.8135 -222573.0179 163.2168 -267440.8314 -222092.1688 163.2168 -314.8317 -2651.4481 921491.4634 -314.8317 -2651.4481 ENERGY: 195 17581.7013 20169.9815 5719.7968 183.0839 -332603.8308 21048.2209 0.0000 0.0000 45307.7484 -222593.2979 164.8171 -267901.0464 -222091.6060 164.8171 -398.0879 -2592.7755 921491.4634 -398.0879 -2592.7755 ENERGY: 196 19755.8663 19594.9319 5717.4229 183.5644 -332319.6951 21082.8579 0.0000 0.0000 43603.6155 -222381.4362 158.6180 -265985.0517 -222096.3128 158.6180 -1480.5941 -2574.8092 921491.4634 -1480.5941 -2574.8092 ENERGY: 197 21700.3670 19122.7579 5714.1451 184.7200 -332668.2730 21129.4588 0.0000 0.0000 42574.3654 -222242.4588 154.8738 -264816.8243 -222086.7181 154.8738 -3040.7437 -2596.5494 921491.4634 -3040.7437 -2596.5494 ENERGY: 198 21224.0059 18800.3005 5711.3574 186.3640 -333385.4996 21161.1533 0.0000 0.0000 43911.2863 -222391.0321 159.7372 -266302.3185 -222090.4393 159.7372 -4381.6807 -2646.7679 921491.4634 -4381.6807 -2646.7679 ENERGY: 199 20113.4047 18634.4039 5710.3429 188.2374 -334151.8585 21182.1777 0.0000 0.0000 45722.9588 -222600.3331 166.3276 -268323.2919 -222093.2752 166.3276 -5152.2283 -2691.5412 921491.4634 -5152.2283 -2691.5412 LDB: ============= START OF LOAD BALANCING ============== 101.606 LDB: Largest compute 200 load 0.424830 is 1.2% of average load 36.658640 LDB: Average compute 0.051355 is 0.1% of average load 36.658640 LDB: TIME 101.608 LOAD: AVG 36.6586 MAX 37.7538 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.44 MB LDB: TIME 101.61 LOAD: AVG 36.6586 MAX 37.6156 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3222.44 MB LDB: ============== END OF LOAD BALANCING =============== 101.612 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101.615 Info: Initial time: 4 CPUs 0.472071 s/step 5.46379 days/ns 3223.17 MB memory TIMING: 200 CPU: 95.6822, 0.471903/step Wall: 95.6822, 0.471903/step, 0.0393253 hours remaining, 3223.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 21073.6836 18595.6349 5711.8747 190.0258 -334670.2808 21209.9247 0.0000 0.0000 45319.1600 -222569.9771 164.8586 -267889.1371 -222114.5244 164.8586 -5241.8523 -2703.6812 921491.4634 -5241.8523 -2703.6812 ENERGY: 201 23380.1029 18674.3333 5716.2802 191.4189 -334751.7129 21239.1340 0.0000 0.0000 43222.4695 -222327.9741 157.2315 -265550.4436 -222100.1077 157.2315 -4546.2003 -2661.1900 921491.4634 -4546.2003 -2661.1900 ENERGY: 202 23622.8116 18850.8450 5722.5980 192.1474 -334305.3005 21243.2752 0.0000 0.0000 42432.5588 -222241.0646 154.3580 -264673.6234 -222096.8290 154.3580 -3005.0518 -2588.0013 921491.4634 -3005.0518 -2588.0013 ENERGY: 203 20743.8946 19130.0390 5729.2400 192.0764 -333501.9373 21215.8254 0.0000 0.0000 44059.6986 -222431.1633 160.2771 -266490.8619 -222093.6426 160.2771 -1046.8258 -2512.4434 921491.4634 -1046.8258 -2512.4434 ENERGY: 204 17862.6126 19486.9556 5734.1463 191.2124 -332722.2202 21188.8403 0.0000 0.0000 45629.4719 -222628.9810 165.9875 -268258.4529 -222116.7003 165.9875 452.9931 -2462.2929 921491.4634 452.9931 -2462.2929 ENERGY: 205 18189.0793 19868.9414 5735.7153 189.6741 -332398.2554 21197.9186 0.0000 0.0000 44690.7149 -222526.2118 162.5725 -267216.9267 -222099.8062 162.5725 731.8533 -2447.6353 921491.4634 731.8533 -2447.6353 ENERGY: 206 20668.8902 20170.9985 5732.9811 187.6404 -332716.3437 21241.8391 0.0000 0.0000 42439.0585 -222274.9357 154.3816 -264713.9943 -222100.3398 154.3816 -230.6569 -2488.2937 921491.4634 -230.6569 -2488.2937 ENERGY: 207 21693.8032 20338.2890 5726.5434 185.3060 -333603.9793 21289.9001 0.0000 0.0000 42143.6915 -222226.4460 153.3072 -264370.1375 -222103.0933 153.3072 -1896.3478 -2585.9683 921491.4634 -1896.3478 -2585.9683 ENERGY: 208 20293.2702 20371.8903 5718.1572 182.8654 -334789.2378 21322.2410 0.0000 0.0000 44428.6271 -222472.1866 161.6191 -266900.8136 -222122.6314 161.6191 -3669.0641 -2719.7952 921491.4634 -3669.0641 -2719.7952 ENERGY: 209 19428.8170 20325.0058 5710.3389 180.5135 -335910.2413 21349.5044 0.0000 0.0000 46273.6801 -222642.3815 168.3309 -268916.0617 -222106.7900 168.3309 -5197.7272 -2836.6306 921491.4634 -5197.7272 -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 21385.1733 20194.2569 5705.3139 178.4614 -336615.7768 21385.1096 0.0000 0.0000 45251.4335 -222516.0282 164.6123 -267767.4616 -222108.2016 164.6123 -6091.3661 -2896.2627 921491.4634 -6091.3661 -2896.2627 ENERGY: 211 24099.1927 19985.8632 5704.9373 176.9105 -336667.8927 21415.1477 0.0000 0.0000 43031.7285 -222254.1128 156.5376 -265285.8414 -222106.8541 156.5376 -5900.2976 -2885.1010 921491.4634 -5900.2976 -2885.1010 ENERGY: 212 23739.2709 19730.8222 5710.0295 176.0352 -336013.6227 21412.5983 0.0000 0.0000 42995.1638 -222249.7026 156.4046 -265244.8664 -222104.2318 156.4046 -4424.1002 -2820.3210 921491.4634 -4424.1002 -2820.3210 ENERGY: 213 20150.2161 19524.5249 5720.1722 175.9508 -334874.6444 21380.5553 0.0000 0.0000 45418.7805 -222504.4447 165.2210 -267923.2252 -222097.3834 165.2210 -2174.3118 -2725.0841 921491.4634 -2174.3118 -2725.0841 ENERGY: 214 17315.5531 19421.7448 5733.3059 176.6827 -333645.3938 21358.4486 0.0000 0.0000 46958.4702 -222681.1885 170.8220 -269639.6586 -222093.7407 170.8220 -143.6687 -2626.0578 921491.4634 -143.6687 -2626.0578 ENERGY: 215 18210.5057 19441.9743 5746.5772 178.1492 -332787.3324 21379.5597 0.0000 0.0000 45302.6745 -222527.8916 164.7987 -267830.5662 -222091.0447 164.7987 784.0013 -2554.0368 921491.4634 784.0013 -2554.0368 ENERGY: 216 20973.4718 19522.5061 5756.9571 180.1770 -332560.1064 21436.4837 0.0000 0.0000 42442.1788 -222248.3320 154.3930 -264690.5107 -222073.6157 154.3930 420.9900 -2541.5428 921491.4634 420.9900 -2541.5428 ENERGY: 217 21778.3867 19581.4819 5762.2416 182.5517 -333010.6760 21497.2706 0.0000 0.0000 41983.6750 -222225.0684 152.7251 -264208.7434 -222064.4466 152.7251 -882.1699 -2598.7243 921491.4634 -882.1699 -2598.7243 ENERGY: 218 20165.9157 19540.0890 5761.2415 184.9927 -333856.1148 21546.6562 0.0000 0.0000 44178.6835 -222478.5362 160.7099 -266657.2197 -222068.8156 160.7099 -2628.0651 -2703.9746 921491.4634 -2628.0651 -2703.9746 ENERGY: 219 19429.8639 19413.3931 5754.3577 187.2447 -334778.0709 21596.8809 0.0000 0.0000 45751.9296 -222644.4009 166.4329 -268396.3305 -222073.1721 166.4329 -4457.7331 -2810.5237 921491.4634 -4457.7331 -2810.5237 TIMING: 220 CPU: 105.122, 0.472009/step Wall: 105.122, 0.472009/step, 0.0367118 hours remaining, 3223.167969 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 21580.9143 19260.1136 5743.1672 189.1021 -335473.8431 21655.3185 0.0000 0.0000 44539.5738 -222505.6536 162.0227 -267045.2274 -222092.6290 162.0227 -5898.3510 -2876.6577 921491.4634 -5898.3510 -2876.6577 ENERGY: 221 24234.7390 19146.8279 5730.1601 190.4777 -335718.7274 21699.4245 0.0000 0.0000 42467.0188 -222250.0794 154.4833 -264717.0982 -222077.7836 154.4833 -6342.7096 -2884.3552 921491.4634 -6342.7096 -2884.3552 ENERGY: 222 23735.1223 19085.7308 5717.7679 191.2893 -335388.9914 21700.3078 0.0000 0.0000 42702.0389 -222256.7344 155.3383 -264958.7733 -222075.6639 155.3383 -5368.7278 -2838.7016 921491.4634 -5368.7278 -2838.7016 ENERGY: 223 20286.4337 19110.8426 5708.3528 191.5578 -334633.3914 21665.5243 0.0000 0.0000 45168.7531 -222501.9270 164.3115 -267670.6801 -222072.2458 164.3115 -3322.8076 -2753.9474 921491.4634 -3322.8076 -2753.9474 ENERGY: 224 17721.9820 19276.3017 5703.4616 191.3517 -333831.1561 21637.4894 0.0000 0.0000 46650.8780 -222649.6918 169.7031 -269300.5698 -222098.2847 169.7031 -1151.0970 -2650.6854 921491.4634 -1151.0970 -2650.6854 ENERGY: 225 18451.5610 19639.7348 5703.5482 190.8347 -333424.4650 21647.4589 0.0000 0.0000 45301.5806 -222489.7469 164.7947 -267791.3275 -222079.9380 164.7947 226.2572 -2563.9720 921491.4634 226.2572 -2563.9720 ENERGY: 226 20569.7733 20147.6374 5707.2430 190.0457 -333606.5697 21686.9381 0.0000 0.0000 43034.1678 -222270.7644 156.5465 -265304.9322 -222078.6804 156.5465 530.9032 -2526.3323 921491.4634 530.9032 -2526.3323 ENERGY: 227 21011.1676 20670.4532 5712.3895 189.0769 -334317.7222 21728.2284 0.0000 0.0000 42721.7945 -222284.6120 155.4101 -265006.4065 -222080.2098 155.4101 -104.6489 -2553.6074 921491.4634 -104.6489 -2553.6074 ENERGY: 228 19866.2928 21035.8344 5716.6482 188.0081 -335312.4266 21761.2924 0.0000 0.0000 44242.5384 -222501.8122 160.9422 -266744.3507 -222102.7891 160.9422 -1440.0181 -2625.9672 921491.4634 -1440.0181 -2625.9672 ENERGY: 229 19874.0813 21137.5587 5718.5477 187.0043 -336264.4466 21796.8120 0.0000 0.0000 44976.5835 -222573.8590 163.6124 -267550.4425 -222086.0488 163.6124 -3234.4606 -2710.7215 921491.4634 -3234.4606 -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 21999.2454 20926.2538 5717.1889 185.9786 -336838.6563 21834.6451 0.0000 0.0000 43751.0552 -222424.2893 159.1543 -266175.3444 -222088.6908 159.1543 -4902.3778 -2766.0557 921491.4634 -4902.3778 -2766.0557 ENERGY: 231 23806.6617 20470.3273 5713.0793 184.9073 -336794.0751 21849.7234 0.0000 0.0000 42506.4015 -222262.9746 154.6266 -264769.3761 -222089.4821 154.6266 -5730.6841 -2773.7615 921491.4634 -5730.6841 -2773.7615 ENERGY: 232 22812.6531 19886.6601 5707.7133 183.7520 -336072.1016 21820.0136 0.0000 0.0000 43315.5693 -222345.7401 157.5701 -265661.3094 -222098.2754 157.5701 -5301.5937 -2731.4985 921491.4634 -5301.5937 -2731.4985 ENERGY: 233 20035.6406 19318.2043 5703.4910 182.6157 -334889.2832 21760.7377 0.0000 0.0000 45350.0988 -222538.4952 164.9712 -267888.5940 -222089.6821 164.9712 -3899.2117 -2646.7386 921491.4634 -3899.2117 -2646.7386 ENERGY: 234 18553.6068 18856.0075 5702.3325 181.3395 -333642.4874 21712.9299 0.0000 0.0000 46049.0873 -222587.1839 167.5139 -268636.2712 -222086.3329 167.5139 -2187.7193 -2534.9736 921491.4634 -2187.7193 -2534.9736 ENERGY: 235 19419.0966 18603.4160 5705.8180 179.9133 -332789.1752 21702.6097 0.0000 0.0000 44750.4959 -222427.8257 162.7900 -267178.3216 -222083.1203 162.7900 -820.1737 -2429.4348 921491.4634 -820.1737 -2429.4348 ENERGY: 236 20566.0778 18629.1000 5714.2865 178.3391 -332585.8848 21721.5013 0.0000 0.0000 43477.4015 -222299.1786 158.1588 -265776.5801 -222073.0117 158.1588 -108.6482 -2371.7043 921491.4634 -108.6482 -2371.7043 ENERGY: 237 20196.0058 18940.2031 5726.8243 176.7459 -333068.3186 21749.0157 0.0000 0.0000 43898.3781 -222381.1458 159.6902 -266279.5238 -222063.3604 159.6902 -172.1587 -2373.2011 921491.4634 -172.1587 -2373.2011 ENERGY: 238 19419.4413 19404.0884 5740.6977 175.0128 -333964.3151 21778.9044 0.0000 0.0000 44901.2437 -222544.9268 163.3384 -267446.1705 -222065.9776 163.3384 -987.6012 -2425.5309 921491.4634 -987.6012 -2425.5309 ENERGY: 239 20428.8616 19846.5440 5752.8836 173.1946 -334966.8377 21816.7509 0.0000 0.0000 44416.4634 -222532.1396 161.5749 -266948.6029 -222068.9824 161.5749 -2385.1780 -2499.0795 921491.4634 -2385.1780 -2499.0795 TIMING: 240 CPU: 114.559, 0.471822/step Wall: 114.559, 0.471822/step, 0.034076 hours remaining, 3223.167969 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 21854.4254 0.0000 0.0000 42641.4776 -222357.3918 155.1180 -264998.8694 -222074.0951 155.1180 -3844.9084 -2568.3895 921491.4634 -3844.9084 -2568.3895 ENERGY: 241 23920.0052 20195.4874 5762.7124 169.9828 -336129.3251 21865.1033 0.0000 0.0000 41957.8936 -222258.1405 152.6313 -264216.0341 -222063.9157 152.6313 -4724.4491 -2616.3453 921491.4634 -4724.4491 -2616.3453 ENERGY: 242 22110.7716 20111.8210 5758.5348 169.0441 -335904.8196 21831.0568 0.0000 0.0000 43526.8719 -222396.7194 158.3388 -265923.5913 -222063.5734 158.3388 -4623.1689 -2633.0913 921491.4634 -4623.1689 -2633.0913 ENERGY: 243 19462.3622 19969.6446 5749.3614 168.8705 -335233.7069 21770.4749 0.0000 0.0000 45537.0689 -222575.9244 165.6513 -268112.9933 -222061.6672 165.6513 -3760.4505 -2614.6992 921491.4634 -3760.4505 -2614.6992 ENERGY: 244 18822.2466 19849.3935 5737.4544 169.6534 -334482.6012 21720.5677 0.0000 0.0000 45629.1662 -222554.1194 165.9864 -268183.2856 -222078.7771 165.9864 -2667.7299 -2573.2149 921491.4634 -2667.7299 -2573.2149 ENERGY: 245 20148.2369 19811.7599 5725.7785 171.4559 -334087.5949 21701.2471 0.0000 0.0000 44168.5249 -222360.5917 160.6730 -266529.1166 -222068.6366 160.6730 -1771.6901 -2533.5454 921491.4634 -1771.6901 -2533.5454 ENERGY: 246 20878.5482 19853.7024 5716.8932 174.1558 -334213.1208 21705.0852 0.0000 0.0000 43600.4183 -222284.3178 158.6063 -265884.7361 -222067.4296 158.6063 -1173.7930 -2523.3912 921491.4634 -1173.7930 -2523.3912 ENERGY: 247 19868.5287 19979.6440 5712.7400 177.5412 -334802.1844 21719.8456 0.0000 0.0000 44912.1912 -222431.6937 163.3782 -267343.8849 -222068.1394 163.3782 -983.0000 -2552.5930 921491.4634 -983.0000 -2552.5930 ENERGY: 248 19035.4926 20164.4296 5713.8450 181.3144 -335623.1355 21746.4312 0.0000 0.0000 46185.9361 -222595.6866 168.0117 -268781.6227 -222090.3128 168.0117 -1359.1246 -2608.3066 921491.4634 -1359.1246 -2608.3066 ENERGY: 249 20484.3304 20353.6194 5719.1623 185.0800 -336433.0068 21788.9035 0.0000 0.0000 45370.8151 -222531.0960 165.0466 -267901.9111 -222082.9712 165.0466 -2308.0285 -2671.2385 921491.4634 -2308.0285 -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 20422.5257 5726.1009 188.5682 -336907.4410 21832.9290 0.0000 0.0000 43252.1659 -222329.9458 157.3395 -265582.1118 -222084.2879 157.3395 -3365.2094 -2722.3879 921491.4634 -3365.2094 -2722.3879 ENERGY: 251 24002.1396 20302.5996 5731.6573 191.5295 -336816.8449 21849.8674 0.0000 0.0000 42475.2392 -222263.8122 154.5132 -264739.0514 -222084.8991 154.5132 -3958.0338 -2753.0723 921491.4634 -3958.0338 -2753.0723 ENERGY: 252 21994.9042 20013.1598 5733.2541 193.8023 -336093.2676 21826.9297 0.0000 0.0000 43905.3720 -222425.8456 159.7157 -266331.2175 -222091.3304 159.7157 -3843.4681 -2758.0338 921491.4634 -3843.4681 -2758.0338 ENERGY: 253 19499.8639 19667.1121 5729.5496 195.2411 -334977.1807 21784.0538 0.0000 0.0000 45520.0191 -222581.3411 165.5893 -268101.3603 -222082.7205 165.5893 -3300.1273 -2735.8131 921491.4634 -3300.1273 -2735.8131 ENERGY: 254 19073.0882 19348.2295 5720.5008 195.9622 -333839.8799 21752.6525 0.0000 0.0000 45220.9195 -222528.5271 164.5013 -267749.4466 -222080.4686 164.5013 -2707.1337 -2696.1701 921491.4634 -2707.1337 -2696.1701 ENERGY: 255 20324.2312 19109.4101 5707.6062 196.0620 -333099.9234 21746.1516 0.0000 0.0000 43667.4213 -222349.0410 158.8501 -266016.4623 -222078.3975 158.8501 -2282.5425 -2662.7814 921491.4634 -2282.5425 -2662.7814 ENERGY: 256 20899.4410 18950.9578 5693.4518 195.6570 -332975.5976 21757.6849 0.0000 0.0000 43181.1612 -222297.2440 157.0812 -265478.4052 -222071.2741 157.0812 -2042.2410 -2664.5199 921491.4634 -2042.2410 -2664.5199 ENERGY: 257 20029.5654 18878.1874 5681.1759 194.7976 -333481.0043 21780.2420 0.0000 0.0000 44488.5468 -222428.4892 161.8371 -266917.0360 -222060.1685 161.8371 -2035.5362 -2692.1442 921491.4634 -2035.5362 -2692.1442 ENERGY: 258 19453.5867 18882.0667 5673.2911 193.6684 -334373.1547 21817.5079 0.0000 0.0000 45796.2576 -222556.7763 166.5942 -268353.0340 -222062.0609 166.5942 -2331.2327 -2737.1920 921491.4634 -2331.2327 -2737.1920 ENERGY: 259 20717.7707 18984.1030 5671.3007 192.3773 -335369.5279 21871.0067 0.0000 0.0000 45431.1554 -222501.8140 165.2661 -267932.9694 -222063.7308 165.2661 -2890.3669 -2780.4961 921491.4634 -2890.3669 -2780.4961 TIMING: 260 CPU: 123.988, 0.471453/step Wall: 123.988, 0.471453/step, 0.0314302 hours remaining, 3223.472656 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 22744.9540 19188.2463 5675.1875 191.0393 -336169.7728 21924.7894 0.0000 0.0000 44083.4305 -222362.1256 160.3634 -266445.5562 -222069.6812 160.3634 -3407.4792 -2810.9878 921491.4634 -3407.4792 -2810.9878 ENERGY: 261 23215.5571 19485.4656 5683.6413 189.7700 -336523.9800 21953.3903 0.0000 0.0000 43676.0233 -222320.1323 158.8814 -265996.1556 -222052.8236 158.8814 -3555.3694 -2822.8648 921491.4634 -3555.3694 -2822.8648 ENERGY: 262 21606.2725 19814.6778 5694.0656 188.7122 -336291.7860 21947.6075 0.0000 0.0000 44601.6345 -222438.8160 162.2485 -267040.4504 -222052.4323 162.2485 -3214.7560 -2810.4637 921491.4634 -3214.7560 -2810.4637 ENERGY: 263 19781.1230 20140.5623 5703.8103 187.9445 -335614.9714 21924.4741 0.0000 0.0000 45349.7770 -222527.2804 164.9700 -267877.0573 -222051.1547 164.9700 -2647.8116 -2773.3903 921491.4634 -2647.8116 -2773.3903 ENERGY: 264 19385.2261 20436.4305 5710.6950 187.5052 -334855.9514 21907.7773 0.0000 0.0000 44751.4784 -222476.8389 162.7936 -267228.3173 -222069.1983 162.7936 -2191.1927 -2723.5294 921491.4634 -2191.1927 -2723.5294 ENERGY: 265 19946.8415 20681.9925 5713.6241 187.4392 -334395.6635 21906.0164 0.0000 0.0000 43607.6375 -222352.1121 158.6326 -265959.7496 -222054.3372 158.6326 -2038.0574 -2683.6034 921491.4634 -2038.0574 -2683.6034 ENERGY: 266 20048.7899 20788.8700 5712.1327 187.6137 -334399.4580 21914.4806 0.0000 0.0000 43399.3797 -222348.1912 157.8750 -265747.5710 -222054.3635 157.8750 -2130.7241 -2664.5956 921491.4634 -2130.7241 -2664.5956 ENERGY: 267 19648.0907 20691.2678 5707.0583 187.8501 -334831.4857 21930.8375 0.0000 0.0000 44220.2168 -222446.1646 160.8610 -266666.3813 -222055.6585 160.8610 -2435.4235 -2662.6783 921491.4634 -2435.4235 -2662.6783 ENERGY: 268 19962.9161 20375.7516 5700.1930 187.9286 -335513.7451 21959.1258 0.0000 0.0000 44823.5376 -222504.2925 163.0557 -267327.8301 -222075.9876 163.0557 -2903.2124 -2658.6181 921491.4634 -2903.2124 -2658.6181 ENERGY: 269 21396.7812 19927.1702 5694.0390 187.7640 -336221.0663 21997.2161 0.0000 0.0000 44586.5099 -222431.5859 162.1935 -267018.0958 -222066.1974 162.1935 -3401.4128 -2647.2949 921491.4634 -3401.4128 -2647.2949 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 22620.1931 19450.9167 5690.3173 187.1618 -336650.6776 22028.8071 0.0000 0.0000 44308.0077 -222365.2739 161.1804 -266673.2816 -222067.0435 161.1804 -3583.3632 -2617.7583 921491.4634 -3583.3632 -2617.7583 ENERGY: 271 22345.5822 19078.8065 5690.0209 186.1610 -336571.7894 22035.2502 0.0000 0.0000 44829.4474 -222406.5213 163.0772 -267235.9686 -222066.8387 163.0772 -3261.2173 -2569.2622 921491.4634 -3261.2173 -2569.2622 ENERGY: 272 21021.5585 18896.0660 5692.8269 184.9335 -335921.4616 22015.0581 0.0000 0.0000 45607.7076 -222503.3109 165.9083 -268111.0186 -222081.1571 165.9083 -2551.9683 -2501.8804 921491.4634 -2551.9683 -2501.8804 ENERGY: 273 20123.2138 18932.9079 5697.5117 183.8526 -334925.7014 21985.5297 0.0000 0.0000 45502.7162 -222499.9695 165.5264 -268002.6856 -222069.0458 165.5264 -1837.1975 -2434.6759 921491.4634 -1837.1975 -2434.6759 ENERGY: 274 20074.7417 19121.4861 5701.6806 183.0070 -333931.6260 21965.2978 0.0000 0.0000 44478.5178 -222406.8951 161.8006 -266885.4129 -222066.8028 161.8006 -1366.5213 -2384.6633 921491.4634 -1366.5213 -2384.6633 ENERGY: 275 20005.4317 19374.0680 5703.3424 182.5376 -333318.5606 21960.8300 0.0000 0.0000 43741.9685 -222350.3824 159.1213 -266092.3509 -222065.7691 159.1213 -1269.7931 -2374.8868 921491.4634 -1269.7931 -2374.8868 ENERGY: 276 19401.8502 19594.7507 5701.2546 182.4904 -333292.1284 21971.0411 0.0000 0.0000 44028.5273 -222412.2140 160.1637 -266440.7413 -222072.9394 160.1637 -1580.1300 -2417.6040 921491.4634 -1580.1300 -2417.6040 ENERGY: 277 19149.2973 19724.7160 5695.5210 182.9396 -333864.3456 21997.2388 0.0000 0.0000 44632.8112 -222481.8217 162.3619 -267114.6329 -222061.0987 162.3619 -2311.7544 -2498.0544 921491.4634 -2311.7544 -2498.0544 ENERGY: 278 20199.4577 19713.7760 5686.9122 183.6585 -334821.1005 22041.3360 0.0000 0.0000 44532.2540 -222463.7061 161.9961 -266995.9601 -222063.4130 161.9961 -3254.8156 -2593.7696 921491.4634 -3254.8156 -2593.7696 ENERGY: 279 21984.3648 19593.9431 5677.5176 184.5187 -335888.5801 22096.4200 0.0000 0.0000 43975.0881 -222376.7279 159.9693 -266351.8160 -222065.2023 159.9693 -4044.3211 -2682.8388 921491.4634 -4044.3211 -2682.8388 TIMING: 280 CPU: 133.404, 0.470831/step Wall: 133.404, 0.470831/step, 0.028773 hours remaining, 3223.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 22859.3229 19458.4366 5670.0026 185.3899 -336752.6632 22145.1355 0.0000 0.0000 44066.7340 -222367.6418 160.3027 -266434.3758 -222073.4246 160.3027 -4286.3892 -2748.0546 921491.4634 -4286.3892 -2748.0546 ENERGY: 281 22172.5959 19445.1182 5667.0588 186.2206 -337154.6803 22172.1193 0.0000 0.0000 45063.2423 -222448.3252 163.9277 -267511.5675 -222064.8517 163.9277 -3881.2950 -2782.5901 921491.4634 -3881.2950 -2782.5901 ENERGY: 282 20943.7899 19615.5378 5669.9796 186.8360 -336942.5034 22176.7655 0.0000 0.0000 45823.3369 -222526.2576 166.6927 -268349.5946 -222063.3315 166.6927 -2992.3271 -2779.3667 921491.4634 -2992.3271 -2779.3667 ENERGY: 283 20432.1062 19966.6614 5678.8137 187.1634 -336251.9201 22171.0649 0.0000 0.0000 45328.8520 -222487.2586 164.8939 -267816.1105 -222060.8458 164.8939 -2008.7736 -2748.2305 921491.4634 -2008.7736 -2748.2305 ENERGY: 284 20506.3999 20401.8821 5692.0830 187.1346 -335412.6302 22166.2911 0.0000 0.0000 44071.4481 -222387.3914 160.3198 -266458.8395 -222061.5540 160.3198 -1267.2791 -2712.3901 921491.4634 -1267.2791 -2712.3901 ENERGY: 285 20203.3288 20789.9629 5707.3565 186.7145 -334827.1968 22167.0167 0.0000 0.0000 43418.2630 -222354.5545 157.9437 -265772.8175 -222053.5967 157.9437 -1010.8438 -2700.0820 921491.4634 -1010.8438 -2700.0820 ENERGY: 286 19396.6311 20966.5622 5721.5031 185.8230 -334658.1150 22176.6864 0.0000 0.0000 43785.6880 -222425.2212 159.2803 -266210.9092 -222054.0582 159.2803 -1306.7502 -2717.2846 921491.4634 -1306.7502 -2717.2846 ENERGY: 287 19176.1192 20856.7823 5731.9346 184.4714 -334918.1481 22200.2911 0.0000 0.0000 44282.9435 -222485.6059 161.0892 -266768.5494 -222055.7253 161.0892 -2148.9613 -2753.3344 921491.4634 -2148.9613 -2753.3344 ENERGY: 288 20263.2088 20475.2851 5736.9557 182.7335 -335468.3148 22237.9039 0.0000 0.0000 44116.9902 -222455.2376 160.4855 -266572.2278 -222066.9053 160.4855 -3310.5879 -2790.1554 921491.4634 -3310.5879 -2790.1554 ENERGY: 289 21886.4833 19928.6978 5736.1905 180.7560 -336126.9122 22279.0691 0.0000 0.0000 43733.4512 -222382.2642 159.0903 -266115.7154 -222062.2724 159.0903 -4368.9814 -2809.8750 921491.4634 -4368.9814 -2809.8750 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 22615.9843 19325.5265 5730.3279 178.6973 -336571.4573 22308.2176 0.0000 0.0000 44027.4234 -222385.2803 160.1597 -266412.7037 -222063.4684 160.1597 -4815.3285 -2796.0390 921491.4634 -4815.3285 -2796.0390 ENERGY: 291 22115.7702 18802.2909 5721.4122 176.7646 -336554.3557 22315.5631 0.0000 0.0000 44963.0863 -222459.4683 163.5634 -267422.5547 -222063.1775 163.5634 -4450.6672 -2738.1108 921491.4634 -4450.6672 -2738.1108 ENERGY: 292 21262.5910 18472.4015 5712.2431 175.1751 -335987.2699 22302.8786 0.0000 0.0000 45560.3451 -222501.6355 165.7360 -268061.9806 -222072.5161 165.7360 -3435.4155 -2639.3511 921491.4634 -3435.4155 -2639.3511 ENERGY: 293 20783.4661 18411.7342 5705.7252 174.1484 -335092.9706 22279.1183 0.0000 0.0000 45283.4159 -222455.3625 164.7286 -267738.7783 -222061.5454 164.7286 -2166.7336 -2517.2544 921491.4634 -2166.7336 -2517.2544 ENERGY: 294 20398.6128 18589.6436 5703.5791 173.8101 -334179.1787 22254.0801 0.0000 0.0000 44662.2337 -222397.2193 162.4689 -267059.4529 -222058.8850 162.4689 -1006.6042 -2405.5592 921491.4634 -1006.6042 -2405.5592 ENERGY: 295 19706.6742 18924.3583 5706.2255 174.2141 -333602.5016 22236.6570 0.0000 0.0000 44449.5911 -222404.7814 161.6954 -266854.3725 -222057.5860 161.6954 -311.5567 -2335.1538 921491.4634 -311.5567 -2335.1538 ENERGY: 296 19122.8992 19301.4533 5712.5929 175.3095 -333576.4728 22236.1191 0.0000 0.0000 44573.6027 -222454.4960 162.1465 -267028.0987 -222067.3939 162.1465 -347.2084 -2322.9740 921491.4634 -347.2084 -2322.9740 ENERGY: 297 19439.7491 19641.8018 5720.7182 176.9777 -334148.9756 22258.2527 0.0000 0.0000 44466.2675 -222445.2087 161.7561 -266911.4762 -222050.8188 161.7561 -1189.5387 -2359.0875 921491.4634 -1189.5387 -2359.0875 ENERGY: 298 20578.5047 19886.6665 5727.8935 178.9488 -335137.5241 22299.1412 0.0000 0.0000 44067.5342 -222398.8351 160.3056 -266466.3694 -222053.6276 160.3056 -2519.0813 -2427.9309 921491.4634 -2519.0813 -2427.9309 ENERGY: 299 21598.9654 20050.9661 5731.9440 180.9390 -336266.8206 22346.0660 0.0000 0.0000 43977.6322 -222380.3079 159.9785 -266357.9400 -222056.3729 159.9785 -3820.1263 -2506.2687 921491.4634 -3820.1263 -2506.2687 LDB: ============= START OF LOAD BALANCING ============== 148.76 LDB: Largest compute 200 load 0.523029 is 1.1% of average load 45.796282 LDB: Average compute 0.064161 is 0.1% of average load 45.796282 LDB: TIME 148.762 LOAD: AVG 45.7963 MAX 47.1455 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3223.87 MB LDB: TIME 148.763 LOAD: AVG 45.7963 MAX 47.1455 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3223.87 MB LDB: TIME 148.776 LOAD: AVG 45.7963 MAX 46.3051 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3223.87 MB LDB: ============== END OF LOAD BALANCING =============== 148.777 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 148.778 Info: Initial time: 4 CPUs 0.471108 s/step 5.45263 days/ns 3223.87 MB memory TIMING: 300 CPU: 142.811, 0.470335/step Wall: 142.811, 0.470335/step, 0.0261297 hours remaining, 3223.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 21869.9881 20174.1890 5731.6694 182.6816 -337209.9033 22385.4782 0.0000 0.0000 44423.7996 -222442.0974 161.6016 -266865.8970 -222076.5870 161.6016 -4600.9408 -2563.6019 921491.4634 -4600.9408 -2563.6019 ENERGY: 301 21754.7698 20299.7853 5727.3852 184.0330 -337665.1003 22409.6628 0.0000 0.0000 44817.7466 -222471.7175 163.0346 -267289.4641 -222059.2469 163.0346 -4657.8463 -2584.2293 921491.4634 -4657.8463 -2584.2293 ENERGY: 302 21723.0648 20395.7908 5720.2599 184.8676 -337483.0155 22416.9294 0.0000 0.0000 44599.2669 -222442.8361 162.2399 -267042.1030 -222057.3400 162.2399 -3958.8649 -2554.2736 921491.4634 -3958.8649 -2554.2736 ENERGY: 303 21512.5328 20430.0802 5712.5286 185.2198 -336784.9553 22409.2050 0.0000 0.0000 44154.6909 -222380.6980 160.6226 -266535.3889 -222054.2089 160.6226 -2717.2719 -2487.9822 921491.4634 -2717.2719 -2487.9822 ENERGY: 304 20579.5056 20379.6045 5706.6112 185.2163 -335895.7346 22392.3089 0.0000 0.0000 44259.5532 -222392.9350 161.0041 -266652.4882 -222063.7237 161.0041 -1310.8211 -2411.5371 921491.4634 -1310.8211 -2411.5371 ENERGY: 305 19294.2488 20267.1926 5704.5649 185.0761 -335184.3678 22377.9877 0.0000 0.0000 44903.5551 -222451.7427 163.3468 -267355.2977 -222049.0630 163.3468 -285.4666 -2359.8439 921491.4634 -285.4666 -2359.8439 ENERGY: 306 18813.6234 20091.4461 5706.8791 184.8700 -334861.4715 22380.1171 0.0000 0.0000 45195.6068 -222488.9288 164.4092 -267684.5356 -222048.9454 164.4092 -34.4475 -2342.9901 921491.4634 -34.4475 -2342.9901 ENERGY: 307 19699.8292 19880.2870 5712.8835 184.6555 -334994.2780 22404.6080 0.0000 0.0000 44676.1361 -222435.8789 162.5195 -267112.0149 -222050.4564 162.5195 -686.7124 -2362.0196 921491.4634 -686.7124 -2362.0196 ENERGY: 308 21066.5788 19666.1167 5720.7563 184.4262 -335495.7178 22443.3091 0.0000 0.0000 44039.4393 -222375.0913 160.2034 -266414.5306 -222060.2283 160.2034 -1960.6041 -2406.6006 921491.4634 -1960.6041 -2406.6006 ENERGY: 309 21696.0233 19507.1878 5728.2464 184.2113 -336171.4697 22480.8021 0.0000 0.0000 44190.3408 -222384.6580 160.7523 -266574.9988 -222050.0297 160.7523 -3383.0055 -2467.8899 921491.4634 -3383.0055 -2467.8899 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 21508.7274 19421.0237 5732.7586 183.9063 -336693.8610 22505.8457 0.0000 0.0000 44871.0067 -222470.5926 163.2284 -267341.5993 -222052.4940 163.2284 -4424.6314 -2515.2223 921491.4634 -4424.6314 -2515.2223 ENERGY: 311 21459.6724 19421.2606 5732.5580 183.4896 -336798.7866 22515.0560 0.0000 0.0000 44986.9606 -222499.7894 163.6502 -267486.7500 -222053.3070 163.6502 -4795.7695 -2523.0993 921491.4634 -4795.7695 -2523.0993 ENERGY: 312 21894.2739 19475.0867 5727.0397 182.9545 -336390.8677 22507.7149 0.0000 0.0000 44171.5547 -222432.2432 160.6840 -266603.7979 -222064.5094 160.6840 -4390.5735 -2479.7746 921491.4634 -4390.5735 -2479.7746 ENERGY: 313 21935.6985 19529.7471 5717.1322 182.3602 -335633.4775 22483.0130 0.0000 0.0000 43439.9887 -222345.5378 158.0227 -265785.5266 -222050.9855 158.0227 -3324.4415 -2406.1159 921491.4634 -3324.4415 -2406.1159 ENERGY: 314 20774.0372 19507.1856 5704.6248 181.6523 -334801.1005 22445.5164 0.0000 0.0000 43813.5135 -222374.5706 159.3815 -266188.0842 -222048.2692 159.3815 -1862.2383 -2326.9766 921491.4634 -1862.2383 -2326.9766 ENERGY: 315 19161.1203 19408.2596 5692.2116 180.8666 -334233.4702 22410.8358 0.0000 0.0000 44907.4427 -222472.7337 163.3609 -267380.1764 -222046.1399 163.3609 -549.3942 -2270.2360 921491.4634 -549.3942 -2270.2360 ENERGY: 316 18669.4293 19303.6208 5682.5270 180.0732 -334172.3644 22398.3989 0.0000 0.0000 45428.4345 -222509.8806 165.2562 -267938.3152 -222062.0711 165.2562 64.5862 -2251.8059 921491.4634 64.5862 -2251.8059 ENERGY: 317 19739.5966 19309.4453 5677.5265 179.4130 -334705.9337 22416.0669 0.0000 0.0000 44959.2151 -222424.6703 163.5493 -267383.8854 -222046.6270 163.5493 -296.1488 -2282.4174 921491.4634 -296.1488 -2282.4174 ENERGY: 318 21109.3874 19471.3044 5677.4840 178.9393 -335675.6975 22454.1809 0.0000 0.0000 44425.4197 -222358.9818 161.6075 -266784.4016 -222048.7806 161.6075 -1378.4199 -2356.1402 921491.4634 -1378.4199 -2356.1402 ENERGY: 319 21567.4383 19787.0343 5681.4413 178.7485 -336801.6067 22496.5474 0.0000 0.0000 44691.1806 -222399.2163 162.5742 -267090.3969 -222051.9251 162.5742 -2725.8797 -2457.2025 921491.4634 -2725.8797 -2457.2025 TIMING: 320 CPU: 152.049, 0.461893/step Wall: 152.049, 0.461893/step, 0.0230946 hours remaining, 3223.867188 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 20196.2690 5687.3971 178.9168 -337738.1158 22532.5475 0.0000 0.0000 45250.4874 -222499.1145 164.6088 -267749.6018 -222076.2071 164.6088 -3895.6021 -2553.5002 921491.4634 -3895.6021 -2553.5002 ENERGY: 321 21615.1674 20628.0218 5693.0806 179.5146 -338181.7101 22557.3346 0.0000 0.0000 45018.7802 -222489.8110 163.7659 -267508.5912 -222064.2788 163.7659 -4609.2359 -2621.5362 921491.4634 -4609.2359 -2621.5362 ENERGY: 322 22179.0069 20957.0457 5696.1855 180.4970 -337965.9627 22565.0703 0.0000 0.0000 43989.5236 -222398.6337 160.0218 -266388.1573 -222063.6576 160.0218 -4596.8829 -2640.5012 921491.4634 -4596.8829 -2640.5012 ENERGY: 323 21976.7005 21085.8080 5695.4506 181.8003 -337194.0742 22550.8103 0.0000 0.0000 43361.4900 -222342.0146 157.7372 -265703.5046 -222061.4465 157.7372 -3808.3605 -2616.6943 921491.4634 -3808.3605 -2616.6943 ENERGY: 324 20558.5068 20952.0213 5690.8582 183.3007 -336170.3971 22520.5741 0.0000 0.0000 43857.2497 -222407.8864 159.5406 -266265.1361 -222068.7483 159.5406 -2506.6900 -2573.6930 921491.4634 -2506.6900 -2573.6930 ENERGY: 325 19096.1752 20584.7376 5683.7433 184.8441 -335297.0510 22494.0544 0.0000 0.0000 44763.3952 -222490.1011 162.8369 -267253.4962 -222060.9513 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 44971.8221 -222483.1643 163.5951 -267454.9863 -222059.6109 163.5951 -572.2141 -2503.0557 921491.4634 -572.2141 -2503.0557 ENERGY: 327 20020.7819 19506.2793 5669.7116 187.2139 -334851.2527 22513.0146 0.0000 0.0000 44550.7424 -222403.5090 162.0634 -266954.2514 -222059.8761 162.0634 -657.4990 -2506.5013 921491.4634 -657.4990 -2506.5013 ENERGY: 328 20934.1977 19092.0091 5666.7484 187.7399 -335303.4707 22549.7453 0.0000 0.0000 44493.2355 -222379.7948 161.8542 -266873.0303 -222061.7259 161.8542 -1393.2036 -2547.3517 921491.4634 -1393.2036 -2547.3517 ENERGY: 329 21066.6663 18910.0876 5668.0553 187.7546 -335996.4124 22586.9566 0.0000 0.0000 45124.3164 -222452.5755 164.1499 -267576.8919 -222059.3366 164.1499 -2499.2288 -2610.9951 921491.4634 -2499.2288 -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 -336566.3115 22617.7580 0.0000 0.0000 45495.0145 -222516.8957 165.4984 -268011.9102 -222062.1150 165.4984 -3602.9588 -2673.3211 921491.4634 -3602.9588 -2673.3211 ENERGY: 331 21864.6856 19091.0591 5680.9136 186.3262 -336735.1749 22637.2716 0.0000 0.0000 44806.2162 -222468.7028 162.9927 -267274.9190 -222063.3971 162.9927 -4373.7647 -2707.8810 921491.4634 -4373.7647 -2707.8810 ENERGY: 332 22513.8607 19292.8540 5689.3391 185.0893 -336383.5021 22636.4045 0.0000 0.0000 43697.6285 -222368.3261 158.9600 -266065.9546 -222061.8461 158.9600 -4514.5071 -2704.7030 921491.4634 -4514.5071 -2704.7030 ENERGY: 333 21854.9976 19482.7896 5696.6505 183.7309 -335681.4582 22608.9731 0.0000 0.0000 43501.2418 -222353.0748 158.2456 -265854.3166 -222052.0752 158.2456 -3943.3087 -2666.2161 921491.4634 -3943.3087 -2666.2161 ENERGY: 334 20023.4851 19603.2613 5701.0454 182.3864 -334880.5301 22564.8643 0.0000 0.0000 44357.3051 -222448.1825 161.3597 -266805.4876 -222049.6960 161.3597 -2855.3039 -2607.1876 921491.4634 -2855.3039 -2607.1876 ENERGY: 335 18726.9584 19647.0448 5701.6423 181.1975 -334325.9454 22528.7346 0.0000 0.0000 45026.6264 -222513.7414 163.7945 -267540.3678 -222047.5432 163.7945 -1753.1269 -2542.6964 921491.4634 -1753.1269 -2542.6964 ENERGY: 336 19127.9134 19639.0993 5698.6022 180.2744 -334271.7855 22519.6998 0.0000 0.0000 44649.6647 -222456.5317 162.4232 -267106.1964 -222055.6202 162.4232 -1093.5005 -2488.8702 921491.4634 -1093.5005 -2488.8702 ENERGY: 337 20420.1632 19649.7062 5693.3319 179.7347 -334824.3556 22536.4223 0.0000 0.0000 43995.5996 -222349.3977 160.0439 -266344.9974 -222040.1026 160.0439 -1064.7182 -2460.5859 921491.4634 -1064.7182 -2460.5859 ENERGY: 338 21007.5744 19722.4642 5687.5590 179.5437 -335808.8618 22564.1945 0.0000 0.0000 44285.9171 -222361.6090 161.1000 -266647.5260 -222041.5959 161.1000 -1500.9497 -2462.8575 921491.4634 -1500.9497 -2462.8575 ENERGY: 339 20742.6008 19892.4864 5683.2969 179.6501 -336924.5157 22593.0218 0.0000 0.0000 45359.3476 -222474.1121 165.0048 -267833.4597 -222043.8631 165.0048 -2199.9374 -2485.1214 921491.4634 -2199.9374 -2485.1214 TIMING: 340 CPU: 161.278, 0.461452/step Wall: 161.278, 0.461452/step, 0.020509 hours remaining, 3223.867188 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 20898.6066 20139.5372 5681.9995 179.9655 -337821.3676 22621.7137 0.0000 0.0000 45758.5725 -222540.9725 166.4571 -268299.5450 -222070.3953 166.4571 -2966.9707 -2503.9484 921491.4634 -2966.9707 -2503.9484 ENERGY: 341 22051.8626 20407.8963 5684.3134 180.4786 -338209.1660 22646.3199 0.0000 0.0000 44797.5816 -222440.7137 162.9613 -267238.2953 -222054.5347 162.9613 -3585.3813 -2498.5442 921491.4634 -3585.3813 -2498.5442 ENERGY: 342 22895.9214 20582.1011 5689.2419 181.0293 -337942.4469 22653.2572 0.0000 0.0000 43612.4986 -222328.3975 158.6503 -265940.8961 -222054.3601 158.6503 -3711.7547 -2460.9855 921491.4634 -3711.7547 -2460.9855 ENERGY: 343 21993.5595 20596.8906 5695.1198 181.5548 -337132.3414 22633.1273 0.0000 0.0000 43686.5572 -222345.5322 158.9197 -266032.0893 -222053.2448 158.9197 -3217.8264 -2399.3475 921491.4634 -3217.8264 -2399.3475 ENERGY: 344 19898.5080 20447.2066 5699.9573 182.0106 -336095.2674 22596.5929 0.0000 0.0000 44790.9361 -222480.0559 162.9371 -267270.9920 -222071.3578 162.9371 -2338.1161 -2329.7492 921491.4634 -2338.1161 -2329.7492 ENERGY: 345 18694.7358 20199.0881 5702.3270 182.4513 -335224.1272 22568.7537 0.0000 0.0000 45351.4658 -222525.3055 164.9762 -267876.7713 -222058.0555 164.9762 -1576.2390 -2261.7960 921491.4634 -1576.2390 -2261.7960 ENERGY: 346 19350.9889 19892.9541 5701.0894 182.7368 -334783.0719 22565.1337 0.0000 0.0000 44652.5017 -222437.6673 162.4335 -267090.1690 -222056.8256 162.4335 -1239.3021 -2211.7781 921491.4634 -1239.3021 -2211.7781 ENERGY: 347 20669.8294 19583.9409 5696.3949 182.8447 -334881.4384 22581.1982 0.0000 0.0000 43831.1327 -222336.0975 159.4456 -266167.2302 -222056.9474 159.4456 -1358.8145 -2194.9212 921491.4634 -1358.8145 -2194.9212 ENERGY: 348 21062.2470 19315.9902 5689.3479 182.7918 -335425.6667 22604.2201 0.0000 0.0000 44195.9876 -222375.0821 160.7729 -266571.0697 -222064.0949 160.7729 -1766.2765 -2218.9157 921491.4634 -1766.2765 -2218.9157 ENERGY: 349 20718.9513 19143.3231 5681.9007 182.6959 -336197.3783 22630.4375 0.0000 0.0000 45349.6295 -222490.4401 164.9695 -267840.0696 -222056.3110 164.9695 -2336.6406 -2270.6249 921491.4634 -2336.6406 -2270.6249 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 21009.3450 19066.8676 5675.7227 182.5405 -336836.8357 22661.9755 0.0000 0.0000 45710.0736 -222530.3107 166.2807 -268240.3843 -222058.0878 166.2807 -2896.5508 -2326.8867 921491.4634 -2896.5508 -2326.8867 ENERGY: 351 22235.3179 19085.8716 5672.3994 182.3761 -337072.3450 22693.2958 0.0000 0.0000 44770.4137 -222432.6705 162.8625 -267203.0842 -222058.6357 162.8625 -3254.0186 -2369.0508 921491.4634 -3254.0186 -2369.0508 ENERGY: 352 22912.9249 19180.1284 5672.7329 182.2243 -336794.7862 22708.6920 0.0000 0.0000 43795.3993 -222342.6844 159.3156 -266138.0836 -222059.3900 159.3156 -3190.0137 -2394.0290 921491.4634 -3190.0137 -2394.0290 ENERGY: 353 21825.9775 19344.0939 5676.6445 182.1014 -336147.6556 22699.4233 0.0000 0.0000 44043.1857 -222376.2293 160.2170 -266419.4150 -222047.6764 160.2170 -2709.1543 -2407.4664 921491.4634 -2709.1543 -2407.4664 ENERGY: 354 19814.0381 19544.5093 5682.7360 181.9868 -335375.1830 22676.8666 0.0000 0.0000 44983.0759 -222491.9701 163.6361 -267475.0460 -222046.2244 163.6361 -2040.9900 -2415.4742 921491.4634 -2040.9900 -2415.4742 ENERGY: 355 18879.8418 19773.7510 5689.2466 181.9196 -334823.9963 22664.4420 0.0000 0.0000 45120.2680 -222514.5273 164.1351 -267634.7953 -222044.8384 164.1351 -1600.3170 -2424.6827 921491.4634 -1600.3170 -2424.6827 ENERGY: 356 19622.4371 20015.8111 5694.4280 181.9402 -334758.7695 22674.4079 0.0000 0.0000 44153.0886 -222416.6565 160.6168 -266569.7452 -222053.0962 160.6168 -1622.0263 -2446.8265 921491.4634 -1622.0263 -2446.8265 ENERGY: 357 20687.2712 20255.1056 5697.1708 182.0215 -335288.0647 22700.2948 0.0000 0.0000 43438.0178 -222328.1831 158.0156 -265766.2009 -222042.2330 158.0156 -2061.3606 -2486.6662 921491.4634 -2061.3606 -2486.6662 ENERGY: 358 20785.4065 20424.8430 5696.9833 182.1295 -336225.9479 22730.2418 0.0000 0.0000 44019.5823 -222386.7616 160.1311 -266406.3439 -222043.9945 160.1311 -2636.8579 -2541.3592 921491.4634 -2636.8579 -2541.3592 ENERGY: 359 20493.6440 20484.4985 5694.4424 182.1894 -337270.5928 22762.0667 0.0000 0.0000 45152.8978 -222500.8540 164.2538 -267653.7518 -222046.1002 164.2538 -3161.2175 -2593.4281 921491.4634 -3161.2175 -2593.4281 TIMING: 360 CPU: 170.502, 0.461217/step Wall: 170.502, 0.461217/step, 0.0179362 hours remaining, 3223.867188 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 21112.5810 20418.0334 5690.9152 182.1442 -338077.5505 22797.1676 0.0000 0.0000 45362.4568 -222514.2523 165.0162 -267876.7091 -222065.3875 165.0162 -3505.9502 -2622.8572 921491.4634 -3505.9502 -2622.8572 ENERGY: 361 22462.8274 20259.6926 5688.3191 181.9496 -338397.1522 22827.2219 0.0000 0.0000 44580.8520 -222396.2896 162.1729 -266977.1416 -222052.4539 162.1729 -3542.5441 -2618.5019 921491.4634 -3542.5441 -2618.5019 ENERGY: 362 22808.6003 20031.2789 5688.3204 181.6678 -338079.7609 22835.7525 0.0000 0.0000 44200.9551 -222333.1860 160.7909 -266534.1411 -222051.2755 160.7909 -3087.0696 -2583.1906 921491.4634 -3087.0696 -2583.1906 ENERGY: 363 21303.6022 19794.1186 5692.1162 181.3427 -337235.0086 22818.0651 0.0000 0.0000 45033.6626 -222412.1013 163.8201 -267445.7639 -222049.5298 163.8201 -2242.6820 -2529.7064 921491.4634 -2242.6820 -2529.7064 ENERGY: 364 19323.8976 19612.6012 5699.8913 181.0103 -336175.1996 22790.5192 0.0000 0.0000 46034.3489 -222532.9311 167.4603 -268567.2800 -222068.5917 167.4603 -1420.0426 -2476.3756 921491.4634 -1420.0426 -2476.3756 ENERGY: 365 18830.5839 19548.3418 5710.7558 180.6856 -335316.0965 22775.7829 0.0000 0.0000 45760.0888 -222509.8576 166.4626 -268269.9464 -222057.4401 166.4626 -1100.2607 -2433.4822 921491.4634 -1100.2607 -2433.4822 ENERGY: 366 19854.2637 19578.5646 5722.5902 180.3919 -334923.1924 22780.3501 0.0000 0.0000 44422.2471 -222384.7847 161.5959 -266807.0319 -222057.2776 161.5959 -1392.6926 -2417.6863 921491.4634 -1392.6926 -2417.6863 ENERGY: 367 20741.0596 19662.8833 5732.9484 180.1165 -335098.3152 22794.3493 0.0000 0.0000 43662.6183 -222324.3399 158.8326 -265986.9582 -222058.3712 158.8326 -2104.1273 -2437.9268 921491.4634 -2104.1273 -2437.9268 ENERGY: 368 20561.5937 19748.2119 5739.6691 179.8275 -335728.0870 22808.6651 0.0000 0.0000 44272.8405 -222417.2792 161.0524 -266690.1198 -222068.2911 161.0524 -2928.4884 -2487.3069 921491.4634 -2928.4884 -2487.3069 ENERGY: 369 20346.9677 19812.6205 5741.6369 179.5048 -336580.3305 22825.3358 0.0000 0.0000 45155.6308 -222518.6339 164.2638 -267674.2647 -222061.1000 164.2638 -3666.9889 -2542.4573 921491.4634 -3666.9889 -2542.4573 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 21302.3705 19815.7282 5738.6028 179.1429 -337296.0552 22846.3049 0.0000 0.0000 44920.4944 -222493.4115 163.4084 -267413.9059 -222062.2625 163.4084 -4081.4434 -2576.8189 921491.4634 -4081.4434 -2576.8189 ENERGY: 371 22799.2772 19758.4807 5731.5881 178.8004 -337606.4368 22861.3510 0.0000 0.0000 43904.8962 -222372.0433 159.7139 -266276.9394 -222061.9338 159.7139 -3956.1478 -2578.2816 921491.4634 -3956.1478 -2578.2816 ENERGY: 372 22964.3599 19665.2849 5722.4283 178.5955 -337391.7870 22854.0836 0.0000 0.0000 43672.6555 -222334.3793 158.8691 -266007.0348 -222060.3196 158.8691 -3189.3382 -2552.6173 921491.4634 -3189.3382 -2552.6173 ENERGY: 373 21253.1599 19603.3416 5713.4759 178.7080 -336784.3114 22822.4880 0.0000 0.0000 44782.9950 -222430.1429 162.9082 -267213.1380 -222050.3115 162.9082 -2037.0650 -2511.6656 921491.4634 -2037.0650 -2511.6656 ENERGY: 374 19285.9366 19613.0719 5706.5680 179.1985 -336019.1233 22785.5047 0.0000 0.0000 45912.3280 -222536.5156 167.0164 -268448.8436 -222048.2691 167.0164 -983.4307 -2469.0310 921491.4634 -983.4307 -2469.0310 ENERGY: 375 18893.7028 19735.2393 5703.0316 180.0533 -335443.7683 22766.6832 0.0000 0.0000 45660.9720 -222504.0862 166.1021 -268165.0582 -222047.0944 166.1021 -539.4861 -2439.8661 921491.4634 -539.4861 -2439.8661 ENERGY: 376 19884.0272 19962.1763 5703.2010 181.1433 -335321.8628 22772.8700 0.0000 0.0000 44434.3274 -222384.1176 161.6399 -266818.4450 -222050.5530 161.6399 -874.6222 -2439.6903 921491.4634 -874.6222 -2439.6903 ENERGY: 377 20646.4608 20251.1592 5706.5521 182.3249 -335763.5797 22794.3772 0.0000 0.0000 43848.2751 -222334.4303 159.5080 -266182.7055 -222041.4014 159.5080 -1819.5857 -2472.4986 921491.4634 -1819.5857 -2472.4986 ENERGY: 378 20473.8099 20495.6594 5711.4639 183.2952 -336584.2274 22821.5835 0.0000 0.0000 44474.7533 -222423.6622 161.7869 -266898.4155 -222044.3968 161.7869 -2972.9872 -2523.3499 921491.4634 -2972.9872 -2523.3499 ENERGY: 379 20419.4575 20623.8790 5716.2160 183.8420 -337495.6091 22854.5151 0.0000 0.0000 45185.6411 -222512.0583 164.3729 -267697.6995 -222047.0130 164.3729 -3997.4170 -2563.3072 921491.4634 -3997.4170 -2563.3072 TIMING: 380 CPU: 179.721, 0.460923/step Wall: 179.721, 0.460923/step, 0.0153641 hours remaining, 3223.867188 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 20605.4119 5719.3306 183.8284 -338176.3450 22892.6528 0.0000 0.0000 44833.7900 -222483.2184 163.0930 -267317.0083 -222063.6482 163.0930 -4580.2702 -2564.2103 921491.4634 -4580.2702 -2564.2103 ENERGY: 381 22824.3127 20467.0309 5720.1164 183.2929 -338395.2409 22923.6568 0.0000 0.0000 43906.3002 -222370.5311 159.7191 -266276.8313 -222053.0349 159.7191 -4470.7197 -2514.6123 921491.4634 -4470.7197 -2514.6123 ENERGY: 382 22844.1905 20220.4984 5718.3197 182.2157 -338010.6531 22930.5471 0.0000 0.0000 43766.5295 -222348.3522 159.2106 -266114.8817 -222051.0365 159.2106 -3524.7151 -2418.5490 921491.4634 -3524.7151 -2418.5490 ENERGY: 383 21263.6994 19910.9245 5714.6670 180.7420 -337128.0225 22911.2843 0.0000 0.0000 44707.9441 -222438.7614 162.6352 -267146.7054 -222048.1882 162.6352 -2023.0806 -2294.0134 921491.4634 -2023.0806 -2294.0134 ENERGY: 384 19625.4113 19596.0352 5710.5349 179.0647 -336052.0482 22884.2532 0.0000 0.0000 45539.1829 -222517.5659 165.6590 -268056.7488 -222062.0926 165.6590 -569.2381 -2166.9358 921491.4634 -569.2381 -2166.9358 ENERGY: 385 19327.8181 19356.8911 5707.7751 177.4354 -335210.6396 22871.6141 0.0000 0.0000 45299.7167 -222469.3890 164.7879 -267769.1057 -222051.0994 164.7879 215.3513 -2064.3637 921491.4634 215.3513 -2064.3637 ENERGY: 386 19981.2273 19220.9464 5707.6637 175.9385 -334865.1812 22880.7955 0.0000 0.0000 44519.8581 -222378.7516 161.9510 -266898.6098 -222051.0438 161.9510 122.6668 -2011.2428 921491.4634 122.6668 -2011.2428 ENERGY: 387 20367.2860 19202.4844 5710.9354 174.6759 -335109.8720 22905.2741 0.0000 0.0000 44377.1811 -222372.0350 161.4320 -266749.2161 -222053.0051 161.4320 -738.9585 -2019.1689 921491.4634 -738.9585 -2019.1689 ENERGY: 388 20282.3986 19280.0167 5717.2934 173.7038 -335824.1510 22938.2897 0.0000 0.0000 44972.7757 -222459.6729 163.5986 -267432.4486 -222067.4816 163.5986 -2063.8553 -2076.2821 921491.4634 -2063.8553 -2076.2821 ENERGY: 389 20685.9712 19431.2564 5725.6291 173.0778 -336772.2795 22978.5917 0.0000 0.0000 45279.3791 -222498.3744 164.7139 -267777.7535 -222059.2963 164.7139 -3501.7338 -2158.1992 921491.4634 -3501.7338 -2158.1992 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 21929.5050 19598.7448 5733.9032 172.7580 -337596.2505 23021.3359 0.0000 0.0000 44698.9836 -222441.0200 162.6026 -267140.0036 -222061.4793 162.6026 -4540.4922 -2229.7774 921491.4634 -4540.4922 -2229.7774 ENERGY: 391 22937.3144 19764.3495 5740.3107 172.7562 -338017.7271 23051.7296 0.0000 0.0000 43987.0070 -222364.2596 160.0126 -266351.2665 -222061.6919 160.0126 -4746.5206 -2270.9348 921491.4634 -4746.5206 -2270.9348 ENERGY: 392 22488.0361 19924.0529 5743.6080 173.0775 -337898.4682 23055.0069 0.0000 0.0000 44125.3365 -222389.3502 160.5158 -266514.6868 -222067.3166 160.5158 -3965.0288 -2276.9602 921491.4634 -3965.0288 -2276.9602 ENERGY: 393 20924.3597 20087.8869 5743.5041 173.6901 -337346.1123 23032.5722 0.0000 0.0000 44913.3816 -222470.7177 163.3825 -267384.0993 -222058.1708 163.3825 -2525.7428 -2257.0110 921491.4634 -2525.7428 -2257.0110 ENERGY: 394 19713.0845 20210.4904 5740.1181 174.4904 -336587.4362 23002.1139 0.0000 0.0000 45247.1171 -222500.0218 164.5966 -267747.1389 -222054.8626 164.5966 -988.4120 -2227.7233 921491.4634 -988.4120 -2227.7233 ENERGY: 395 19644.4018 20265.5070 5734.3763 175.3161 -335972.1477 22982.1015 0.0000 0.0000 44739.8936 -222430.5513 162.7514 -267170.4449 -222052.2371 162.7514 57.9319 -2215.1748 921491.4634 57.9319 -2215.1748 ENERGY: 396 20000.9210 20248.4508 5727.6303 175.9620 -335765.9666 22978.8833 0.0000 0.0000 44270.3049 -222363.8143 161.0432 -266634.1192 -222050.8950 161.0432 285.8962 -2246.0850 921491.4634 285.8962 -2246.0850 ENERGY: 397 19906.7783 20200.7712 5721.4919 176.2273 -336102.8171 22990.0369 0.0000 0.0000 44712.8673 -222394.6442 162.6531 -267107.5115 -222042.6600 162.6531 -376.0863 -2327.2103 921491.4634 -376.0863 -2327.2103 ENERGY: 398 19692.8114 20133.3592 5716.9814 176.0456 -336812.3373 23014.0579 0.0000 0.0000 45592.7322 -222486.3497 165.8538 -268079.0819 -222045.7223 165.8538 -1710.2237 -2443.6967 921491.4634 -1710.2237 -2443.6967 ENERGY: 399 20395.5105 20061.2890 5714.6367 175.4775 -337634.0278 23050.4580 0.0000 0.0000 45731.2029 -222505.4532 166.3575 -268236.6561 -222049.1604 166.3575 -3349.4392 -2564.3621 921491.4634 -3349.4392 -2564.3621 LDB: ============= START OF LOAD BALANCING ============== 194.906 LDB: Largest compute 230 load 0.526164 is 1.2% of average load 45.744759 LDB: Average compute 0.064057 is 0.1% of average load 45.744759 LDB: TIME 194.908 LOAD: AVG 45.7448 MAX 46.128 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3223.87 MB LDB: TIME 194.909 LOAD: AVG 45.7448 MAX 46.128 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3223.87 MB LDB: TIME 194.909 LOAD: AVG 45.7448 MAX 46.128 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3223.87 MB LDB: ============== END OF LOAD BALANCING =============== 194.909 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 194.91 Info: Benchmark time: 4 CPUs 0.461232 s/step 5.33834 days/ns 3223.87 MB memory TIMING: 400 CPU: 188.938, 0.460881/step Wall: 188.938, 0.460881/step, 0.0128023 hours remaining, 3223.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 21983.9555 19981.4880 5714.2278 174.7229 -338264.6719 23090.3521 0.0000 0.0000 44890.2685 -222429.6571 163.2985 -267319.9256 -222060.6831 163.2985 -4748.6078 -2656.9999 921491.4634 -4748.6078 -2656.9999 ENERGY: 401 23053.7072 19909.1474 5715.0562 174.0724 -338477.1014 23114.9559 0.0000 0.0000 44157.6680 -222352.4943 160.6335 -266510.1623 -222050.1990 160.6335 -5384.8816 -2700.1795 921491.4634 -5384.8816 -2700.1795 ENERGY: 402 22444.0481 19835.9105 5715.8942 173.8391 -338107.6278 23109.6370 0.0000 0.0000 44436.8099 -222391.4890 161.6489 -266828.2989 -222049.2226 161.6489 -4939.3797 -2681.7026 921491.4634 -4939.3797 -2681.7026 ENERGY: 403 20784.9696 19778.4824 5715.7218 174.2695 -337239.9775 23077.8394 0.0000 0.0000 45225.5964 -222483.0984 164.5183 -267708.6948 -222046.6854 164.5183 -3613.5981 -2605.7430 921491.4634 -3613.5981 -2605.7430 ENERGY: 404 19687.5954 19735.4025 5713.8114 175.5084 -336169.1132 23038.2892 0.0000 0.0000 45313.8395 -222504.6669 164.8393 -267818.5064 -222060.2371 164.8393 -1967.0751 -2494.0441 921491.4634 -1967.0751 -2494.0441 ENERGY: 405 19798.8802 19696.7721 5710.0281 177.6162 -335317.9339 23008.3939 0.0000 0.0000 44511.4437 -222414.7998 161.9204 -266926.2435 -222047.5589 161.9204 -627.4752 -2380.7865 921491.4634 -627.4752 -2380.7865 ENERGY: 406 20210.3504 19614.0439 5704.4965 180.4779 -334953.8227 22994.4754 0.0000 0.0000 43902.7665 -222347.2121 159.7062 -266249.9786 -222046.2404 159.7062 66.0350 -2300.4798 921491.4634 66.0350 -2300.4798 ENERGY: 407 20044.4888 19493.9061 5698.1032 183.8794 -335181.5222 22996.8152 0.0000 0.0000 44376.0636 -222388.2659 161.4279 -266764.3296 -222047.0770 161.4279 -41.3221 -2272.9972 921491.4634 -41.3221 -2272.9972 ENERGY: 408 19735.8469 19387.6641 5692.2152 187.5226 -335902.8209 23017.8164 0.0000 0.0000 45394.4123 -222487.3434 165.1324 -267881.7557 -222063.5314 165.1324 -920.8282 -2294.1559 921491.4634 -920.8282 -2294.1559 ENERGY: 409 20350.1185 19376.4605 5688.4775 191.1593 -336896.6838 23057.9913 0.0000 0.0000 45733.6061 -222498.8706 166.3663 -268232.4766 -222051.6706 166.3663 -2367.4921 -2346.9328 921491.4634 -2367.4921 -2346.9328 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 21850.5209 19470.1801 5687.6649 194.4179 -337813.1838 23106.2020 0.0000 0.0000 45077.0717 -222427.1262 163.9780 -267504.1979 -222054.6429 163.9780 -3838.6213 -2402.0243 921491.4634 -3838.6213 -2402.0243 ENERGY: 411 22931.8001 19651.0976 5689.8741 197.0388 -338354.2239 23140.9037 0.0000 0.0000 44380.5349 -222362.9748 161.4442 -266743.5097 -222056.2116 161.4442 -4745.1593 -2436.8804 921491.4634 -4745.1593 -2436.8804 ENERGY: 412 22535.8951 19878.8221 5694.3233 198.8205 -338356.4969 23146.2927 0.0000 0.0000 44499.5087 -222402.8344 161.8770 -266902.3431 -222068.4600 161.8770 -4717.2142 -2436.3030 921491.4634 -4717.2142 -2436.3030 ENERGY: 413 21130.1418 20138.5249 5699.9334 199.7191 -337872.5316 23125.1107 0.0000 0.0000 45113.2145 -222465.8871 164.1095 -267579.1016 -222055.3455 164.1095 -3850.6273 -2398.9551 921491.4634 -3850.6273 -2398.9551 ENERGY: 414 19987.3858 20381.5507 5705.1135 199.5118 -337122.7795 23094.4549 0.0000 0.0000 45271.6530 -222483.1099 164.6858 -267754.7629 -222052.1625 164.6858 -2501.3246 -2333.9466 921491.4634 -2501.3246 -2333.9466 ENERGY: 415 19745.2667 20572.1259 5708.7452 198.1487 -336456.1970 23071.1983 0.0000 0.0000 44733.2276 -222427.4846 162.7272 -267160.7122 -222049.0348 162.7272 -1174.6456 -2266.5618 921491.4634 -1174.6456 -2266.5618 ENERGY: 416 19942.3170 20661.9895 5710.0857 195.6954 -336157.5857 23063.1707 0.0000 0.0000 44200.2852 -222384.0422 160.7885 -266584.3274 -222052.9645 160.7885 -282.7616 -2224.6899 921491.4634 -282.7616 -2224.6899 ENERGY: 417 20031.3749 20631.3208 5709.0494 192.4696 -336373.1070 23072.1091 0.0000 0.0000 44338.4622 -222398.3210 161.2911 -266736.7832 -222044.6994 161.2911 -112.4555 -2227.1702 921491.4634 -112.4555 -2227.1702 ENERGY: 418 20154.6646 20457.0907 5705.5847 188.6536 -336970.7861 23098.6719 0.0000 0.0000 44915.1425 -222450.9779 163.3889 -267366.1204 -222046.7094 163.3889 -671.8547 -2269.9923 921491.4634 -671.8547 -2269.9923 ENERGY: 419 20790.7629 20185.5521 5700.4810 184.6055 -337717.8749 23139.8017 0.0000 0.0000 45250.3103 -222466.3614 164.6082 -267716.6717 -222049.5951 164.6082 -1783.9422 -2336.6466 921491.4634 -1783.9422 -2336.6466 TIMING: 420 CPU: 198.131, 0.459641/step Wall: 198.131, 0.459641/step, 0.0102142 hours remaining, 3223.867188 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 19887.3909 5695.0415 180.6770 -338321.5503 23183.0568 0.0000 0.0000 45121.9778 -222440.5306 164.1414 -267562.5084 -222061.1149 164.1414 -3051.6030 -2402.9275 921491.4634 -3051.6030 -2402.9275 ENERGY: 421 22491.6105 19639.6134 5690.9238 177.2518 -338550.3527 23210.1378 0.0000 0.0000 44931.8961 -222408.9194 163.4499 -267340.8155 -222052.6020 163.4499 -4041.3727 -2452.8637 921491.4634 -4041.3727 -2452.8637 ENERGY: 422 22275.7614 19449.5348 5688.9976 174.4058 -338225.0308 23208.5470 0.0000 0.0000 45004.7083 -222423.0759 163.7148 -267427.7842 -222052.8451 163.7148 -4363.1153 -2465.6374 921491.4634 -4363.1153 -2465.6374 ENERGY: 423 21418.8986 19324.4272 5689.6736 172.2146 -337416.8951 23180.6035 0.0000 0.0000 45183.9713 -222447.1065 164.3669 -267631.0777 -222051.5234 164.3669 -3955.8309 -2434.9307 921491.4634 -3955.8309 -2434.9307 ENERGY: 424 20531.3310 19270.7815 5692.6542 170.6563 -336406.2763 23140.4641 0.0000 0.0000 45151.0457 -222449.3435 164.2471 -267600.3892 -222060.4131 164.2471 -3030.1611 -2370.2035 921491.4634 -3030.1611 -2370.2035 ENERGY: 425 19942.3361 19314.5607 5697.3263 169.6877 -335607.5206 23103.7916 0.0000 0.0000 44956.0481 -222423.7701 163.5377 -267379.8182 -222050.7967 163.5377 -1980.9655 -2297.0091 921491.4634 -1980.9655 -2297.0091 ENERGY: 426 19603.3348 19432.3069 5702.4947 169.0990 -335270.6877 23080.2888 0.0000 0.0000 44862.7384 -222420.4250 163.1983 -267283.1635 -222049.1093 163.1983 -1125.8052 -2237.7216 921491.4634 -1125.8052 -2237.7216 ENERGY: 427 19598.5317 19595.2898 5707.1504 168.7509 -335498.4320 23074.5003 0.0000 0.0000 44915.2775 -222438.9314 163.3894 -267354.2089 -222048.7342 163.3894 -741.9010 -2207.6356 921491.4634 -741.9010 -2207.6356 ENERGY: 428 20140.4228 19760.4171 5710.4628 168.5259 -336199.9851 23087.7673 0.0000 0.0000 44884.2594 -222448.1298 163.2766 -267332.3892 -222058.0551 163.2766 -935.5732 -2206.9585 921491.4634 -935.5732 -2206.9585 ENERGY: 429 21147.3675 19912.0620 5712.1358 168.3557 -337181.5904 23116.4517 0.0000 0.0000 44706.5243 -222418.6935 162.6300 -267125.2178 -222045.4882 162.6300 -1630.8085 -2233.4562 921491.4634 -1630.8085 -2233.4562 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 22013.9871 20024.3739 5712.1700 168.1897 -338096.9202 23149.4489 0.0000 0.0000 44626.3098 -222402.4408 162.3382 -267028.7506 -222047.3916 162.3382 -2472.2456 -2268.0466 921491.4634 -2472.2456 -2268.0466 ENERGY: 431 22204.1021 20111.4155 5711.2600 168.0704 -338644.7642 23172.3801 0.0000 0.0000 44858.4628 -222419.0733 163.1828 -267277.5362 -222048.7170 163.1828 -3116.2806 -2293.5592 921491.4634 -3116.2806 -2293.5592 ENERGY: 432 21768.3704 20188.6726 5710.3547 168.1086 -338651.2100 23176.0842 0.0000 0.0000 45177.9908 -222461.6288 164.3451 -267639.6195 -222065.9061 164.3451 -3350.2743 -2296.1499 921491.4634 -3350.2743 -2296.1499 ENERGY: 433 21200.9072 20275.9665 5710.3763 168.4633 -338164.0636 23162.2907 0.0000 0.0000 45192.9282 -222453.1314 164.3995 -267646.0596 -222052.5985 164.3995 -3187.3735 -2272.1277 921491.4634 -3187.3735 -2272.1277 ENERGY: 434 20730.3412 20338.1500 5711.6061 169.3247 -337394.2702 23140.7732 0.0000 0.0000 44883.0996 -222420.9754 163.2724 -267304.0751 -222051.1465 163.2724 -2694.3110 -2227.7886 921491.4634 -2694.3110 -2227.7886 ENERGY: 435 20235.2201 20362.4015 5714.0003 170.8455 -336680.6553 23123.4094 0.0000 0.0000 44675.9839 -222398.7947 162.5190 -267074.7786 -222049.5891 162.5190 -2061.3584 -2179.8952 921491.4634 -2061.3584 -2179.8952 ENERGY: 436 19670.9242 20349.9981 5717.2345 173.0864 -336303.8809 23119.9075 0.0000 0.0000 44847.0983 -222425.6318 163.1414 -267272.7301 -222059.6960 163.1414 -1520.6599 -2145.1617 921491.4634 -1520.6599 -2145.1617 ENERGY: 437 19434.5516 20329.5091 5720.9894 175.9827 -336411.9782 23136.3865 0.0000 0.0000 45159.2687 -222455.2902 164.2770 -267614.5589 -222050.7504 164.2770 -1319.1169 -2134.4849 921491.4634 -1319.1169 -2134.4849 ENERGY: 438 19935.1532 20278.6095 5724.6884 179.3849 -336899.4573 23173.5517 0.0000 0.0000 45148.1323 -222459.9374 164.2365 -267608.0698 -222051.5669 164.2365 -1493.0941 -2145.0881 921491.4634 -1493.0941 -2145.0881 ENERGY: 439 21052.7406 20184.4296 5727.7929 183.0561 -337561.7716 23224.7480 0.0000 0.0000 44760.8211 -222428.1834 162.8276 -267189.0044 -222052.7966 162.8276 -1936.1988 -2169.8747 921491.4634 -1936.1988 -2169.8747 TIMING: 440 CPU: 207.316, 0.459227/step Wall: 207.316, 0.459227/step, 0.00765379 hours remaining, 3223.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 22071.5682 20036.2372 5729.7527 186.7202 -338123.1805 23276.2484 0.0000 0.0000 44417.5458 -222405.1081 161.5788 -266822.6539 -222059.4774 161.5788 -2408.4612 -2197.9671 921491.4634 -2408.4612 -2197.9671 ENERGY: 441 22355.5485 19860.0410 5730.3488 190.1146 -338361.1715 23313.2044 0.0000 0.0000 44502.6963 -222409.2180 161.8886 -266911.9143 -222050.0861 161.8886 -2716.1028 -2221.5314 921491.4634 -2716.1028 -2221.5314 ENERGY: 442 21853.6118 19664.5350 5729.4854 192.9412 -338090.1534 23327.1567 0.0000 0.0000 44880.6318 -222441.7915 163.2634 -267322.4233 -222049.7757 163.2634 -2710.5577 -2229.0696 921491.4634 -2710.5577 -2229.0696 ENERGY: 443 21064.3317 19487.0723 5727.6165 194.9329 -337369.3152 23320.0157 0.0000 0.0000 45118.1105 -222457.2356 164.1273 -267575.3461 -222048.5997 164.1273 -2448.1649 -2220.3531 921491.4634 -2448.1649 -2220.3531 ENERGY: 444 20449.3364 19357.2689 5725.4095 195.8735 -336464.1927 23301.5276 0.0000 0.0000 44987.7175 -222447.0592 163.6530 -267434.7767 -222057.9802 163.6530 -2090.2102 -2206.4401 921491.4634 -2090.2102 -2206.4401 ENERGY: 445 20125.5608 19307.2516 5723.6513 195.6942 -335759.3918 23283.8139 0.0000 0.0000 44708.7154 -222414.7046 162.6380 -267123.4199 -222046.5432 162.6380 -1846.9628 -2201.6927 921491.4634 -1846.9628 -2201.6927 ENERGY: 446 19947.6805 19324.9004 5722.5430 194.3235 -335494.5712 23276.0452 0.0000 0.0000 44620.2944 -222408.7843 162.3164 -267029.0787 -222046.1624 162.3164 -1800.7520 -2216.7295 921491.4634 -1800.7520 -2216.7295 ENERGY: 447 19914.2848 19416.0208 5722.2107 191.8641 -335769.4403 23282.7459 0.0000 0.0000 44816.5085 -222425.8054 163.0301 -267242.3139 -222046.8347 163.0301 -1993.3113 -2253.0604 921491.4634 -1993.3113 -2253.0604 ENERGY: 448 20187.5921 19583.6798 5722.5765 188.5554 -336503.1799 23303.8906 0.0000 0.0000 45065.6670 -222451.2186 163.9365 -267516.8856 -222059.3481 163.9365 -2372.1877 -2303.7898 921491.4634 -2372.1877 -2303.7898 ENERGY: 449 20877.4059 19832.6984 5723.5713 184.8596 -337500.9070 23334.5925 0.0000 0.0000 45101.1673 -222446.6119 164.0657 -267547.7793 -222047.7100 164.0657 -2827.1080 -2356.1406 921491.4634 -2827.1080 -2356.1406 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 20108.1298 5724.4776 181.0897 -338419.3247 23364.6246 0.0000 0.0000 44854.3091 -222432.2087 163.1676 -267286.5178 -222048.7861 163.1676 -3116.6755 -2394.3895 921491.4634 -3116.6755 -2394.3895 ENERGY: 451 22355.5901 20357.7254 5724.7144 177.6517 -338952.0906 23381.8010 0.0000 0.0000 44542.6980 -222411.9101 162.0341 -266954.6081 -222048.8246 162.0341 -3074.2532 -2405.7796 921491.4634 -3074.2532 -2405.7796 ENERGY: 452 22246.2015 20536.0133 5723.8953 174.8859 -338927.1536 23378.0947 0.0000 0.0000 44452.9189 -222415.1440 161.7075 -266868.0629 -222059.6371 161.7075 -2659.9604 -2384.7566 921491.4634 -2659.9604 -2384.7566 ENERGY: 453 21399.8727 20641.1309 5722.2879 173.1350 -338392.7932 23354.5911 0.0000 0.0000 44683.7025 -222418.0731 162.5470 -267101.7756 -222043.5373 162.5470 -2048.3337 -2342.4666 921491.4634 -2048.3337 -2342.4666 ENERGY: 454 20248.3381 20654.1372 5720.2217 172.3637 -337567.1413 23320.6906 0.0000 0.0000 45008.1457 -222443.2443 163.7273 -267451.3899 -222041.8392 163.7273 -1453.4578 -2293.1448 921491.4634 -1453.4578 -2293.1448 ENERGY: 455 19486.7906 20584.7119 5718.4844 172.5169 -336790.6450 23290.4028 0.0000 0.0000 45086.5780 -222451.1604 164.0126 -267537.7384 -222040.8571 164.0126 -1151.8822 -2255.8569 921491.4634 -1151.8822 -2255.8569 ENERGY: 456 19493.3720 20440.6799 5717.7556 173.4248 -336350.1071 23274.9635 0.0000 0.0000 44811.4718 -222438.4395 163.0118 -267249.9112 -222055.3485 163.0118 -1305.5002 -2245.5820 921491.4634 -1305.5002 -2245.5820 ENERGY: 457 20047.4927 20251.9434 5718.5580 174.9241 -336395.8160 23277.8279 0.0000 0.0000 44521.8697 -222403.2002 161.9583 -266925.0698 -222049.4132 161.9583 -1906.4162 -2263.5010 921491.4634 -1906.4162 -2263.5010 ENERGY: 458 20585.8433 20019.2723 5720.7061 176.6081 -336835.0955 23294.7177 0.0000 0.0000 44632.7881 -222405.1598 162.3618 -267037.9479 -222051.2821 162.3618 -2684.6984 -2301.0424 921491.4634 -2684.6984 -2301.0424 ENERGY: 459 20903.4944 19784.9691 5724.0022 178.1985 -337468.1640 23318.6987 0.0000 0.0000 45113.9361 -222444.8652 164.1121 -267558.8012 -222053.1410 164.1121 -3350.5829 -2341.5794 921491.4634 -3350.5829 -2341.5794 TIMING: 460 CPU: 216.494, 0.458913/step Wall: 216.494, 0.458913/step, 0.00509903 hours remaining, 3223.867188 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 21262.6137 19597.9065 5728.0972 179.4910 -338014.3765 23341.8005 0.0000 0.0000 45423.8560 -222480.6116 165.2395 -267904.4677 -222064.6836 165.2395 -3669.8200 -2365.2411 921491.4634 -3669.8200 -2365.2411 ENERGY: 461 21862.8761 19507.1078 5732.5753 180.4333 -338251.6216 23355.3938 0.0000 0.0000 45154.6133 -222458.6219 164.2601 -267613.2353 -222058.0507 164.2601 -3556.1665 -2361.1798 921491.4634 -3556.1665 -2361.1798 ENERGY: 462 22264.2256 19487.8112 5736.4823 180.9531 -337988.7171 23351.1088 0.0000 0.0000 44559.9287 -222408.2074 162.0968 -266968.1361 -222056.7214 162.0968 -2954.8199 -2323.4249 921491.4634 -2954.8199 -2323.4249 ENERGY: 463 21821.1792 19513.9018 5738.9361 181.1160 -337284.1030 23326.9479 0.0000 0.0000 44313.4568 -222388.5652 161.2002 -266702.0220 -222054.6242 161.2002 -2012.4423 -2264.0777 921491.4634 -2012.4423 -2264.0777 ENERGY: 464 20535.2460 19559.9274 5739.2519 181.0096 -336389.3843 23291.1943 0.0000 0.0000 44654.0265 -222428.7285 162.4391 -267082.7550 -222058.5729 162.4391 -1050.9226 -2205.5267 921491.4634 -1050.9226 -2205.5267 ENERGY: 465 19322.7826 19631.8856 5737.2899 180.7155 -335701.1536 23259.7392 0.0000 0.0000 45094.5687 -222474.1720 164.0416 -267568.7408 -222052.9389 164.0416 -512.3345 -2174.4007 921491.4634 -512.3345 -2174.4007 ENERGY: 466 19088.4510 19708.3583 5733.2107 180.2808 -335443.7727 23245.0604 0.0000 0.0000 45020.7908 -222467.6207 163.7733 -267488.4115 -222052.9786 163.7733 -630.3312 -2182.6709 921491.4634 -630.3312 -2182.6709 ENERGY: 467 19841.8070 19783.1743 5727.6704 179.7757 -335721.0952 23249.4530 0.0000 0.0000 44523.6665 -222415.5483 161.9649 -266939.2148 -222054.3495 161.9649 -1393.6028 -2232.5922 921491.4634 -1393.6028 -2232.5922 ENERGY: 468 20761.8482 19845.4943 5721.5090 179.2779 -336451.5667 23265.8125 0.0000 0.0000 44291.6585 -222385.9664 161.1209 -266677.6249 -222056.3592 161.1209 -2508.6713 -2314.1339 921491.4634 -2508.6713 -2314.1339 ENERGY: 469 21236.3015 19910.2021 5715.6824 178.8504 -337458.3201 23284.3961 0.0000 0.0000 44720.3204 -222412.5673 162.6802 -267132.8877 -222046.0751 162.6802 -3596.7405 -2405.7972 921491.4634 -3596.7405 -2405.7972 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 21411.1730 19972.8932 5710.9491 178.5947 -338383.2506 23297.0671 0.0000 0.0000 45346.4577 -222466.1157 164.9579 -267812.5734 -222047.6089 164.9579 -4259.6996 -2477.6831 921491.4634 -4259.6996 -2477.6831 ENERGY: 471 21732.8677 20054.6832 5707.9626 178.5890 -338913.2449 23297.5083 0.0000 0.0000 45471.3369 -222470.2972 165.4122 -267941.6341 -222047.5360 165.4122 -4290.5684 -2504.3175 921491.4634 -4290.5684 -2504.3175 ENERGY: 472 22081.2361 20161.5547 5707.0091 178.9047 -338870.6762 23279.4489 0.0000 0.0000 45028.5299 -222433.9929 163.8014 -267462.5227 -222059.5057 163.8014 -3659.7360 -2479.9183 921491.4634 -3659.7360 -2479.9183 ENERGY: 473 21866.1362 20289.3421 5707.9843 179.6165 -338307.7185 23240.7361 0.0000 0.0000 44634.5175 -222389.3858 162.3681 -267023.9034 -222043.8539 162.3681 -2556.3616 -2408.1657 921491.4634 -2556.3616 -2408.1657 ENERGY: 474 20842.9703 20372.0980 5710.2160 180.7466 -337438.4545 23189.2346 0.0000 0.0000 44733.2309 -222409.9581 162.7272 -267143.1890 -222041.2619 162.7272 -1295.5525 -2316.2728 921491.4634 -1295.5525 -2316.2728 ENERGY: 475 19674.2079 20371.7668 5712.9876 182.2512 -336604.2306 23142.3815 0.0000 0.0000 45070.2141 -222450.4216 163.9531 -267520.6357 -222039.4529 163.9531 -344.6449 -2232.2125 921491.4634 -344.6449 -2232.2125 ENERGY: 476 19235.7861 20282.0269 5715.7683 184.0125 -336100.0902 23115.8464 0.0000 0.0000 45106.0635 -222460.5865 164.0835 -267566.6500 -222053.6142 164.0835 -92.4052 -2183.0655 921491.4634 -92.4052 -2183.0655 ENERGY: 477 19704.7251 20145.9809 5718.4976 185.9230 -336101.8789 23114.2937 0.0000 0.0000 44812.3208 -222420.1378 163.0149 -267232.4586 -222044.8415 163.0149 -667.4948 -2171.8231 921491.4634 -667.4948 -2171.8231 ENERGY: 478 20493.4778 19974.7635 5721.0254 187.7262 -336537.4037 23131.2457 0.0000 0.0000 44627.0332 -222402.1318 162.3409 -267029.1651 -222047.4110 162.3409 -1807.1606 -2198.7959 921491.4634 -1807.1606 -2198.7959 ENERGY: 479 21125.3058 19793.3954 5723.3295 189.2099 -337215.5840 23156.6769 0.0000 0.0000 44802.1579 -222425.5086 162.9779 -267227.6665 -222050.5464 162.9779 -3089.8518 -2246.7920 921491.4634 -3089.8518 -2246.7920 TIMING: 480 CPU: 225.672, 0.45889/step Wall: 225.672, 0.45889/step, 0.00254939 hours remaining, 3223.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 21624.0326 19623.1964 5725.3111 190.1901 -337854.6784 23181.5115 0.0000 0.0000 45051.6817 -222458.7551 163.8856 -267510.4368 -222064.6211 163.8856 -4077.7327 -2291.4893 921491.4634 -4077.7327 -2291.4893 ENERGY: 481 22092.4853 19510.0433 5727.0952 190.6351 -338199.2481 23196.7956 0.0000 0.0000 45041.3371 -222440.8564 163.8480 -267482.1935 -222052.5267 163.8480 -4466.2395 -2305.6734 921491.4634 -4466.2395 -2305.6734 ENERGY: 482 22186.3467 19466.6795 5728.4963 190.3598 -338044.5419 23192.7472 0.0000 0.0000 44865.8523 -222414.0602 163.2096 -267279.9124 -222051.4114 163.2096 -4059.3099 -2278.0617 921491.4634 -4059.3099 -2278.0617 ENERGY: 483 21553.1413 19511.5746 5729.5660 189.3227 -337426.2187 23165.8738 0.0000 0.0000 44861.8973 -222414.8431 163.1953 -267276.7404 -222048.7673 163.1953 -2964.1724 -2216.4118 921491.4634 -2964.1724 -2216.4118 ENERGY: 484 20460.8925 19631.1940 5730.2465 187.5455 -336590.8887 23126.1349 0.0000 0.0000 45003.6035 -222451.2718 163.7107 -267454.8754 -222059.8743 163.7107 -1565.2427 -2143.1851 921491.4634 -1565.2427 -2143.1851 ENERGY: 485 19688.7720 19800.2992 5730.5256 185.2458 -335902.5869 23092.8468 0.0000 0.0000 44955.5729 -222449.3247 163.5360 -267404.8976 -222045.9607 163.5360 -422.1572 -2086.8738 921491.4634 -422.1572 -2086.8738 ENERGY: 486 19602.5427 19954.8177 5729.7197 182.4662 -335612.3571 23080.3805 0.0000 0.0000 44645.9120 -222416.5183 162.4096 -267062.4302 -222044.6762 162.4096 87.3178 -2070.0984 921491.4634 87.3178 -2070.0984 ENERGY: 487 19881.0926 20072.0213 5727.4347 179.4360 -335846.4485 23091.0542 0.0000 0.0000 44503.3496 -222392.0600 161.8910 -266895.4097 -222045.2408 161.8910 -192.2348 -2106.8842 921491.4634 -192.2348 -2106.8842 ENERGY: 488 20125.2099 20156.1361 5723.5440 176.4338 -336552.5455 23118.8614 0.0000 0.0000 44827.0561 -222425.3042 163.0685 -267252.3603 -222057.1939 163.0685 -1145.7535 -2194.6681 921491.4634 -1145.7535 -2194.6681 ENERGY: 489 20526.8871 20236.4608 5718.5748 173.8639 -337540.4659 23156.7308 0.0000 0.0000 45266.1010 -222461.8474 164.6656 -267727.9484 -222045.6087 164.6656 -2511.2406 -2316.7068 921491.4634 -2511.2406 -2316.7068 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 20292.9020 5712.8912 171.8438 -338458.1365 23196.4876 0.0000 0.0000 45213.5636 -222459.6995 164.4745 -267673.2631 -222048.2209 164.4745 -3823.4040 -2437.4156 921491.4634 -3823.4040 -2437.4156 ENERGY: 491 22430.4639 20312.1358 5707.3795 170.5404 -338984.5798 23226.0936 0.0000 0.0000 44733.0097 -222404.9570 162.7264 -267137.9666 -222049.4639 162.7264 -4629.6935 -2524.6216 921491.4634 -4629.6935 -2524.6216 ENERGY: 492 22612.9547 20289.6808 5702.9944 170.0207 -338937.5822 23232.7205 0.0000 0.0000 44542.1958 -222387.0153 162.0323 -266929.2111 -222060.3862 162.0323 -4606.8526 -2557.4731 921491.4634 -4606.8526 -2557.4731 ENERGY: 493 21558.2187 20260.7372 5700.7779 170.3200 -338358.0641 23214.0537 0.0000 0.0000 45033.8238 -222420.1328 163.8207 -267453.9566 -222046.5903 163.8207 -3796.3821 -2540.0997 921491.4634 -3796.3821 -2540.0997 ENERGY: 494 20068.3365 20225.0260 5700.9806 171.2193 -337454.3844 23183.0796 0.0000 0.0000 45622.2484 -222483.4942 165.9612 -268105.7426 -222044.0870 165.9612 -2500.8994 -2482.1070 921491.4634 -2500.8994 -2482.1070 ENERGY: 495 19383.2462 20186.8300 5703.5926 172.5416 -336566.9897 23159.4626 0.0000 0.0000 45484.1239 -222477.1927 165.4587 -267961.3167 -222041.5566 165.4587 -1249.6838 -2407.3057 921491.4634 -1249.6838 -2407.3057 ENERGY: 496 19722.4835 20130.6472 5708.0350 174.0933 -335998.7165 23154.2637 0.0000 0.0000 44699.5278 -222409.6660 162.6046 -267109.1938 -222049.0670 162.6046 -478.8998 -2343.4751 921491.4634 -478.8998 -2343.4751 ENERGY: 497 20212.6670 20059.9177 5713.4613 175.7242 -335952.5053 23166.3547 0.0000 0.0000 44261.0295 -222363.3510 161.0095 -266624.3805 -222042.7500 161.0095 -421.0232 -2316.7928 921491.4634 -421.0232 -2316.7928 ENERGY: 498 20182.0166 19957.1216 5718.5597 177.2604 -336366.4945 23189.3587 0.0000 0.0000 44728.2542 -222413.9233 162.7091 -267142.1775 -222044.5219 162.7091 -993.4679 -2331.6472 921491.4634 -993.4679 -2331.6472 ENERGY: 499 20158.0678 19847.7309 5722.4090 178.6361 -337058.4836 23219.2406 0.0000 0.0000 45439.2653 -222493.1339 165.2956 -267932.3992 -222047.2062 165.2956 -2020.8686 -2376.3390 921491.4634 -2020.8686 -2376.3390 Info: Benchmark time: 4 CPUs 0.45838 s/step 5.30532 days/ns 3223.87 MB memory TIMING: 500 CPU: 234.777, 0.455236/step Wall: 234.777, 0.455236/step, 0 hours remaining, 3223.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 20974.8937 19756.6585 5724.4523 179.8271 -337741.4207 23251.1010 0.0000 0.0000 45359.0787 -222495.4094 165.0039 -267854.4881 -222061.0912 165.0039 -3197.5168 -2425.4143 921491.4634 -3197.5168 -2425.4143 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, 3229.121 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 The last velocity output (seq=-2) takes 0.002 seconds, 3229.121 MB of memory in use ==================================================== WallClock: 241.633514 CPUTime: 241.633514 Memory: 3229.121094 MB [Partition 0][Node 0] End of program Application 736689 resources: utime ~950s, stime ~18s, Rss ~126636, inblocks ~66621, outblocks ~71899 Displaying test.log: ['/scratch/system/bwjenkins/tests/namd/2.10'] /scratch/system/bwjenkins/tests/namd/2.10/cle5.2_gnu5.1.0/retest : batch submitted (2) Charm++> Running on Gemini (GNI) with 4 processes Charm++> static SMSG Charm++> SMSG memory: 19.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> Cray TLB page size: 2048K Charm++> Running in non-SMP mode: numPes 4 Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.6.1-rc1-1-gba7c3c3-namd-charm-6.6.1-build-2014-Dec-08-28969 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (32-way SMP). Info: NAMD 2.10 for CRAY-XT-ugni Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60601 for gni-crayxc Info: Built Mon Mar 18 14:44:53 CDT 2019 by bwjenkins 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 0.00589586 s Info: 3103.79 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/system/bwjenkins/sw_workdir/retest/2019-03-18T16:09:21.686498/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: 4.79606 Info: TIME FOR READING PDB FILE: 0.369851 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 6.17517 s, 3129.55 MB of memory in use Info: Startup phase 0 took 0.000187764 s, 3129.55 MB of memory in use Info: ADDED 218698 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.198385 s, 3151.57 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 0.00100837 s, 3151.57 MB of memory in use Info: Startup phase 3 took 0.000120577 s, 3151.57 MB of memory in use Info: Startup phase 4 took 0.000396081 s, 3151.57 MB of memory in use Info: Startup phase 5 took 0.000117428 s, 3151.57 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 0.0450199 s, 3170.2 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 0.412694 s, 3170.2 MB of memory in use Info: Startup phase 8 took 0.00760738 s, 3178.2 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.000491145 s, 3178.2 MB of memory in use Info: CREATING 2900 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: Startup phase 10 took 0.0056817 s, 3178.2 MB of memory in use Info: Startup phase 11 took 0.000220461 s, 3178.2 MB of memory in use Info: Startup phase 12 took 0.000209442 s, 3178.2 MB of memory in use Info: Finished startup at 6.84731 s, 3178.2 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 -355303.8938 24849.5776 0.0000 0.0000 58070.8721 -222575.0713 211.2459 -280645.9434 -223447.0520 211.2459 -3364.1640 -3048.1295 921491.4634 -3364.1640 -3048.1295 ENERGY: 5 13036.3493 26178.7950 4962.9626 158.6498 -352372.2976 25088.6262 0.0000 0.0000 59867.7845 -223079.1303 217.7825 -282946.9148 -223360.7366 217.7825 -2383.2338 -2851.6449 921491.4634 -2383.2338 -2851.6449 ENERGY: 6 18385.4957 25630.3462 5063.5878 191.5051 -349783.2218 25459.6294 0.0000 0.0000 52507.9934 -222544.6643 191.0096 -275052.6577 -223356.7147 191.0096 -2314.8218 -2605.9946 921491.4634 -2314.8218 -2605.9946 ENERGY: 7 27980.6008 23734.7915 5141.9525 220.6179 -347598.0125 25887.6534 0.0000 0.0000 42953.1287 -221679.2678 156.2517 -264632.3965 -223352.8549 156.2517 -2593.7691 -2341.6010 921491.4634 -2593.7691 -2341.6010 ENERGY: 8 28660.4004 21173.3706 5194.4399 243.5492 -345793.3013 26266.0174 0.0000 0.0000 42465.0707 -221790.4531 154.4763 -264255.5238 -223296.4333 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011 ENERGY: 9 20060.8537 18806.4012 5223.1938 258.7496 -344109.9405 26591.7245 0.0000 0.0000 50541.8171 -222627.2007 183.8572 -273169.0178 -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 14350.7486 17395.0176 5234.2194 265.4605 -342745.2673 26963.6414 0.0000 0.0000 55373.6415 -223162.5383 201.4341 -278536.1798 -223232.0106 201.4341 -586.8334 -1656.6309 921491.4634 -586.8334 -1656.6309 ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0268 27435.0793 0.0000 0.0000 49899.6949 -222651.4172 181.5214 -272551.1121 -223231.3831 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296 ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2134 27945.8074 0.0000 0.0000 40727.6954 -221906.7862 148.1562 -262634.4816 -223172.5614 148.1562 -1887.2027 -1155.3187 921491.4634 -1887.2027 -1155.3187 ENERGY: 13 25810.1550 20340.2227 5243.3633 239.3557 -340247.5483 28408.4744 0.0000 0.0000 38364.5171 -221841.4602 139.5596 -260205.9773 -223110.9489 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511 ENERGY: 14 18229.5293 21618.1813 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 -339999.9012 29330.1986 0.0000 0.0000 46274.3874 -222871.0551 168.3335 -269145.4425 -223114.1848 168.3335 -276.1130 -654.0185 921491.4634 -276.1130 -654.0185 ENERGY: 16 18533.5985 21379.4766 5286.3853 177.1317 -341073.7438 29909.1296 0.0000 0.0000 43310.7888 -222477.2333 157.5527 -265788.0221 -223107.6653 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016 ENERGY: 17 24285.5817 20685.3759 5300.2791 158.0483 -342718.3075 30497.9364 0.0000 0.0000 39857.6662 -221933.4200 144.9912 -261791.0862 -223067.7882 144.9912 -418.5180 -445.9262 921491.4634 -418.5180 -445.9262 ENERGY: 18 23242.4117 20468.5288 5310.2672 142.6286 -344641.7090 31004.0211 0.0000 0.0000 42309.0086 -222164.8430 153.9085 -264473.8516 -223068.8515 153.9085 -264.8021 -408.6302 921491.4634 -264.8021 -408.6302 ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5496 31434.4322 0.0000 0.0000 47714.3022 -222798.8270 173.5715 -270513.1292 -223071.3656 173.5715 41.9014 -392.2664 921491.4634 41.9014 -392.2664 LDB: ============= START OF LOAD BALANCING ============== 16.3999 LDB: ============== END OF LOAD BALANCING =============== 16.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.4005 TIMING: 20 CPU: 10.4838, 0.475669/step Wall: 10.4838, 0.475669/step, 0.0634225 hours remaining, 3219.656250 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: 20 17965.5059 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 24039.1424 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 24128.7772 5344.8281 128.0343 -349763.5537 32625.8383 0.0000 0.0000 37948.0935 -221848.9372 138.0447 -259797.0307 -223062.3008 138.0447 -901.2301 -130.9898 921491.4634 -901.2301 -130.9898 ENERGY: 23 23247.6166 24272.4991 5370.4269 134.1642 -349332.6447 32798.0362 0.0000 0.0000 41280.9383 -222228.9633 150.1687 -263509.9016 -223063.4053 150.1687 -121.6534 -27.8474 921491.4634 -121.6534 -27.8474 ENERGY: 24 16511.8017 23459.5973 5407.7262 142.1780 -348420.3088 32880.6042 0.0000 0.0000 47144.4571 -222873.9443 171.4986 -270018.4014 -223056.8662 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533 ENERGY: 25 16917.9802 21778.2434 5454.8988 151.0023 -347594.2603 32989.6205 0.0000 0.0000 47486.3029 -222816.2122 172.7421 -270302.5151 -223053.2179 172.7421 1272.0519 195.5279 921491.4634 1272.0519 195.5279 ENERGY: 26 23581.2555 19675.3687 5506.8492 159.5877 -347249.8436 33136.3761 0.0000 0.0000 43029.5317 -222160.8746 156.5296 -265190.4063 -223051.5348 156.5296 769.4264 319.1966 921491.4634 769.4264 319.1966 ENERGY: 27 26456.6584 17946.7066 5557.4986 167.2901 -347403.8184 33225.3823 0.0000 0.0000 42147.2259 -221903.0567 153.3200 -264050.2826 -223051.1655 153.3200 220.6605 393.1595 921491.4634 220.6605 393.1595 ENERGY: 28 21041.4521 17329.1339 5601.2360 173.7564 -347813.2805 33197.2135 0.0000 0.0000 47975.5932 -222494.8953 174.5220 -270470.4885 -223001.5672 174.5220 79.1066 399.7476 921491.4634 79.1066 399.7476 ENERGY: 29 15396.3270 18061.9472 5634.3634 178.8635 -348340.9352 33114.0513 0.0000 0.0000 52817.3032 -223138.0796 192.1348 -275955.3828 -223013.8478 192.1348 -116.7881 392.2540 921491.4634 -116.7881 392.2540 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 18751.3177 19659.9906 5655.0732 182.5488 -348790.2986 33060.9284 0.0000 0.0000 48617.0317 -222863.4082 176.8554 -271480.4399 -223014.4701 176.8554 -820.6934 415.3193 921491.4634 -820.6934 415.3193 ENERGY: 31 27694.5952 21259.1819 5664.2790 184.9293 -348929.5883 33008.3021 0.0000 0.0000 39136.7131 -221981.5877 142.3686 -261118.3008 -223012.7194 142.3686 -1451.9808 460.8912 921491.4634 -1451.9808 460.8912 ENERGY: 32 30068.2854 22087.7451 5665.1959 186.2529 -348469.1900 32843.5147 0.0000 0.0000 35956.7802 -221661.4158 130.8009 -257618.1960 -222879.6159 130.8009 -898.8256 477.0667 921491.4634 -898.8256 477.0667 ENERGY: 33 21814.4413 21866.1207 5662.7076 186.8472 -347503.8045 32533.7071 0.0000 0.0000 43073.5125 -222366.4681 156.6896 -265439.9806 -222875.1213 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050 ENERGY: 34 13147.3107 20822.2763 5661.3995 187.1344 -346393.9750 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 19533.2380 5664.6046 187.4826 -345707.8423 31926.7433 0.0000 0.0000 50536.7216 -222919.3928 183.8387 -273456.1144 -222870.5852 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950 ENERGY: 36 23992.4071 18619.4977 5673.2513 188.1412 -345737.5536 31727.7259 0.0000 0.0000 43465.0627 -222071.4678 158.1140 -265536.5304 -222792.6598 158.1140 1784.3270 140.1452 921491.4634 1784.3270 140.1452 ENERGY: 37 27662.2270 18555.9996 5686.0165 189.1736 -346400.2315 31489.4429 0.0000 0.0000 41035.8278 -221781.5441 149.2771 -262817.3719 -222776.0507 149.2771 189.9687 -80.8845 921491.4634 189.9687 -80.8845 ENERGY: 38 21417.9357 19485.8051 5699.4394 190.5896 -347297.8749 31169.4569 0.0000 0.0000 46867.8924 -222466.7559 170.4925 -269334.6483 -222782.6199 170.4925 -1003.8463 -364.7807 921491.4634 -1003.8463 -364.7807 ENERGY: 39 14905.2239 21194.3323 5709.6116 192.2159 -348062.9362 30838.9348 0.0000 0.0000 52072.4157 -223150.2020 189.4251 -275222.6177 -222787.6443 189.4251 -2066.3975 -633.0732 921491.4634 -2066.3975 -633.0732 TIMING: 40 CPU: 19.9972, 0.47567/step Wall: 19.9972, 0.47567/step, 0.0607801 hours remaining, 3220.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 18175.3607 23091.9465 5712.9374 193.7351 -348398.4383 30569.2891 0.0000 0.0000 47793.1195 -222862.0501 173.8582 -270655.1695 -222794.4437 173.8582 -3285.9429 -815.4643 921491.4634 -3285.9429 -815.4643 ENERGY: 41 27454.8770 24388.3754 5707.1933 194.7033 -347996.2241 30319.6952 0.0000 0.0000 37998.4751 -221932.9048 138.2280 -259931.3799 -222755.1647 138.2280 -3958.3725 -910.5637 921491.4634 -3958.3725 -910.5637 ENERGY: 42 30245.9366 24360.9625 5691.6440 194.6822 -346664.6374 29990.2515 0.0000 0.0000 34554.7185 -221626.4420 125.7006 -256181.1605 -222751.8056 125.7006 -2976.0494 -957.7117 921491.4634 -2976.0494 -957.7117 ENERGY: 43 22419.9626 22840.1581 5668.3987 193.3183 -344561.3428 29565.6875 0.0000 0.0000 41572.6525 -222301.1651 151.2299 -263873.8175 -222749.5269 151.2299 -409.4030 -982.8641 921491.4634 -409.4030 -982.8641 ENERGY: 44 13688.4096 20366.1989 5642.0670 190.5057 -342301.7067 29147.7409 0.0000 0.0000 50206.1687 -223060.6159 182.6362 -273266.7846 -222789.1128 182.6362 2147.6094 -988.8248 921491.4634 2147.6094 -988.8248 ENERGY: 45 14321.4099 17966.5588 5618.8540 186.4749 -340529.7787 28826.5124 0.0000 0.0000 50723.4104 -222886.5583 184.5178 -273609.9687 -222752.6209 184.5178 3021.8265 -984.7720 921491.4634 3021.8265 -984.7720 ENERGY: 46 21810.6588 16543.1498 5604.0209 181.6747 -339671.2258 28584.9900 0.0000 0.0000 44777.2511 -222169.4805 162.8873 -266946.7317 -222751.4824 162.8873 1989.9578 -1018.5225 921491.4634 1989.9578 -1018.5225 ENERGY: 47 25437.8368 16504.7275 5601.0153 176.7222 -339657.9450 28339.0468 0.0000 0.0000 41682.3532 -221916.2433 151.6289 -263598.5964 -222754.8497 151.6289 54.8289 -1124.4910 921491.4634 54.8289 -1124.4910 ENERGY: 48 21357.5060 17642.4096 5610.4033 172.2811 -340167.0769 28053.2905 0.0000 0.0000 44880.0446 -222451.1418 163.2613 -267331.1864 -222747.8061 163.2613 -1888.5356 -1283.7456 921491.4634 -1888.5356 -1283.7456 ENERGY: 49 16985.3515 19390.5976 5630.3277 169.0122 -340784.2163 27774.0614 0.0000 0.0000 47923.0135 -222911.8524 174.3308 -270834.8660 -222725.3128 174.3308 -3676.9793 -1433.1005 921491.4634 -3676.9793 -1433.1005 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 19512.3275 21075.3037 5656.6882 167.3307 -341202.9166 27544.8543 0.0000 0.0000 44585.1128 -222661.2995 162.1884 -267246.4123 -222726.3509 162.1884 -5131.5005 -1515.5730 921491.4634 -5131.5005 -1515.5730 ENERGY: 51 25615.9434 22157.8700 5684.9275 167.4747 -341126.1280 27328.9661 0.0000 0.0000 38129.3339 -222041.6123 138.7040 -260170.9463 -222724.6097 138.7040 -5492.8750 -1521.8809 921491.4634 -5492.8750 -1521.8809 ENERGY: 52 26599.5777 22300.8007 5710.5529 169.4115 -340421.7970 27055.6870 0.0000 0.0000 36644.3526 -221941.4147 133.3021 -258585.7673 -222664.4105 133.3021 -4033.2857 -1479.3806 921491.4634 -4033.2857 -1479.3806 ENERGY: 53 20876.6368 21508.4523 5730.1472 172.8903 -339217.4845 26725.0591 0.0000 0.0000 41780.5339 -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 46874.2686 -222830.5812 170.5157 -269704.8498 -222622.2852 170.5157 1612.1874 -1309.5972 921491.4634 1612.1874 -1309.5972 ENERGY: 55 17325.1625 18996.7298 5745.1676 182.3524 -337579.2205 26194.8264 0.0000 0.0000 46522.3672 -222612.6146 169.2356 -269134.9818 -222618.0515 169.2356 2924.0341 -1225.8965 921491.4634 2924.0341 -1225.8965 ENERGY: 56 21834.7095 18663.5591 5743.6590 187.2691 -338017.4582 26036.1974 0.0000 0.0000 43350.8709 -222201.1932 157.6986 -265552.0641 -222594.3333 157.6986 2523.1283 -1193.8778 921491.4634 2523.1283 -1193.8778 ENERGY: 57 22701.7347 19414.2156 5740.7572 191.7056 -339107.6098 25882.7605 0.0000 0.0000 42990.4500 -222185.9861 156.3874 -265176.4361 -222571.6336 156.3874 977.8011 -1232.6113 921491.4634 977.8011 -1232.6113 ENERGY: 58 19883.4031 20861.6710 5739.1627 195.2453 -340404.3081 25718.1138 0.0000 0.0000 45412.5622 -222594.1499 165.1984 -268006.7122 -222577.8453 165.1984 -1125.6285 -1313.5157 921491.4634 -1125.6285 -1313.5157 ENERGY: 59 19374.3744 22284.0261 5740.2029 197.5683 -341451.8758 25574.1727 0.0000 0.0000 45544.2648 -222737.2667 165.6775 -268281.5315 -222582.7241 165.6775 -3411.1338 -1378.9660 921491.4634 -3411.1338 -1378.9660 TIMING: 60 CPU: 29.4983, 0.475056/step Wall: 29.4983, 0.475056/step, 0.0580624 hours remaining, 3220.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 23449.5631 23017.6822 5743.3644 198.4364 -341915.2512 25462.3565 0.0000 0.0000 41666.5932 -222377.2554 151.5716 -264043.8486 -222570.6180 151.5716 -5200.1105 -1391.6025 921491.4634 -5200.1105 -1391.6025 ENERGY: 61 26674.7928 22795.6788 5746.9986 197.7625 -341507.2983 25336.2700 0.0000 0.0000 38754.3265 -222001.4691 140.9776 -260755.7956 -222554.3356 140.9776 -5512.1721 -1343.6393 921491.4634 -5512.1721 -1343.6393 ENERGY: 62 23713.3997 21736.8998 5748.3994 195.5102 -340178.4244 25148.9603 0.0000 0.0000 41422.2907 -222212.9643 150.6829 -263635.2550 -222552.0911 150.6829 -3887.3629 -1256.6182 921491.4634 -3887.3629 -1256.6182 ENERGY: 63 17514.2895 20290.2286 5745.1998 191.8569 -338254.7873 24925.5375 0.0000 0.0000 46858.5846 -222729.0905 170.4587 -269587.6750 -222547.7679 170.4587 -1126.2163 -1146.3291 921491.4634 -1126.2163 -1146.3291 ENERGY: 64 15617.7658 18981.2686 5735.7991 187.1747 -336395.9953 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 18234.5068 5720.3377 182.0597 -335286.5205 24621.7011 0.0000 0.0000 44429.9444 -222392.3323 161.6239 -266822.2767 -222559.5547 161.6239 2327.6923 -981.2891 921491.4634 2327.6923 -981.2891 ENERGY: 66 23379.3197 18178.8888 5700.6416 177.0884 -335167.4132 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 -335835.2250 24451.2304 0.0000 0.0000 43013.1052 -222296.9673 156.4699 -265310.0725 -222563.8339 156.4699 1146.4322 -1149.3075 921491.4634 1146.4322 -1149.3075 ENERGY: 68 17680.6162 19473.4214 5665.6119 169.8446 -336816.7450 24355.0772 0.0000 0.0000 46695.1031 -222777.0706 169.8640 -269472.1737 -222563.1959 169.8640 -533.1231 -1350.2483 921491.4634 -533.1231 -1350.2483 ENERGY: 69 18842.4750 20094.5655 5659.7335 168.3399 -337777.7071 24286.5633 0.0000 0.0000 45946.9670 -222779.0628 167.1424 -268726.0298 -222564.0334 167.1424 -2779.5017 -1554.6030 921491.4634 -2779.5017 -1554.6030 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 24924.5824 20195.1313 5665.1982 168.3680 -338344.4667 24244.1912 0.0000 0.0000 40895.8148 -222251.1808 148.7677 -263146.9956 -222565.8442 148.7677 -4812.4046 -1724.3818 921491.4634 -4812.4046 -1724.3818 ENERGY: 71 28189.8264 19687.0900 5681.7657 169.8512 -338280.6763 24173.9254 0.0000 0.0000 38448.3173 -221929.9003 139.8644 -260378.2176 -222566.4520 139.8644 -5473.5667 -1853.2190 921491.4634 -5473.5667 -1853.2190 ENERGY: 72 23727.6573 18857.6813 5706.8664 172.6037 -337528.2065 24038.3798 0.0000 0.0000 42738.3503 -222286.6677 155.4704 -265025.0179 -222525.8449 155.4704 -4315.3029 -1947.4862 921491.4634 -4315.3029 -1947.4862 ENERGY: 73 16493.2848 18282.5326 5736.5768 176.3701 -336410.7712 23875.1232 0.0000 0.0000 48993.3020 -222853.5816 178.2242 -271846.8835 -222501.3402 178.2242 -2196.1796 -1993.4479 921491.4634 -2196.1796 -1993.4479 ENERGY: 74 14920.3256 18445.5881 5765.7962 180.7323 -335459.2338 23754.9617 0.0000 0.0000 49505.8492 -222885.9807 180.0887 -272391.8299 -222496.3762 180.0887 -495.0839 -2003.1168 921491.4634 -495.0839 -2003.1168 ENERGY: 75 19899.6435 19448.4298 5789.8058 185.2404 -335174.0287 23698.7353 0.0000 0.0000 43811.0535 -222341.1205 159.3726 -266152.1740 -222492.3611 159.3726 105.3885 -2013.1492 921491.4634 105.3885 -2013.1492 ENERGY: 76 24088.0853 20909.5964 5804.9697 189.4305 -335690.6755 23665.5789 0.0000 0.0000 39065.9954 -221967.0192 142.1114 -261033.0145 -222445.7223 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 -262662.5510 -222417.3393 147.1980 -599.8258 -2169.1062 921491.4634 -599.8258 -2169.1062 ENERGY: 78 17886.0019 22851.3492 5805.4285 195.2662 -337741.3159 23553.3821 0.0000 0.0000 44753.0527 -222696.8353 162.7993 -267449.8880 -222421.1608 162.7993 -1412.5336 -2278.9368 921491.4634 -1412.5336 -2278.9368 ENERGY: 79 18108.1443 22595.1006 5794.6681 196.2478 -338412.9962 23516.3124 0.0000 0.0000 45459.4053 -222743.1176 165.3688 -268202.5229 -222423.9076 165.3688 -2660.1326 -2353.4764 921491.4634 -2660.1326 -2353.4764 TIMING: 80 CPU: 38.985, 0.474335/step Wall: 38.985, 0.474335/step, 0.0553391 hours remaining, 3221.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 23193.1683 21560.0612 5781.8893 195.6591 -338486.0881 23496.1344 0.0000 0.0000 41930.4061 -222328.7696 152.5313 -264259.1757 -222421.6002 152.5313 -3928.2140 -2382.1056 921491.4634 -3928.2140 -2382.1056 ENERGY: 81 26423.0616 20084.9471 5771.1022 193.5009 -337763.9086 23440.7321 0.0000 0.0000 39839.6519 -222010.9128 144.9257 -261850.5647 -222384.6117 144.9257 -4377.6861 -2356.2322 921491.4634 -4377.6861 -2356.2322 ENERGY: 82 23281.9359 18596.7909 5764.2397 189.9463 -336325.0809 23318.6738 0.0000 0.0000 42895.4652 -222278.0291 156.0419 -265173.4944 -222383.3809 156.0419 -3616.8100 -2297.6228 921491.4634 -3616.8100 -2297.6228 ENERGY: 83 17463.4116 17611.3785 5761.4800 185.4557 -334548.5449 23165.5264 0.0000 0.0000 47631.4997 -222729.7930 173.2703 -270361.2927 -222380.7998 173.2703 -2245.6202 -2209.9239 921491.4634 -2245.6202 -2209.9239 ENERGY: 84 15692.0181 17521.7594 5761.2958 180.7102 -333070.6344 23043.3534 0.0000 0.0000 48072.9174 -222798.5801 174.8761 -270871.4975 -222420.9191 174.8761 -1264.6407 -2119.1646 921491.4634 -1264.6407 -2119.1646 ENERGY: 85 19034.4748 18377.7083 5761.3316 176.5397 -332350.3363 22972.2187 0.0000 0.0000 43641.9416 -222386.1216 158.7574 -266028.0632 -222396.4596 158.7574 -1101.4911 -2031.8233 921491.4634 -1101.4911 -2031.8233 ENERGY: 86 22361.2996 19720.3241 5758.5583 173.6091 -332514.8437 22921.5212 0.0000 0.0000 39480.2342 -222099.2972 143.6182 -261579.5314 -222396.4727 143.6182 -1408.4308 -1992.0456 921491.4634 -1408.4308 -1992.0456 ENERGY: 87 21898.5873 20858.8152 5750.7775 172.4431 -333299.4427 22859.7331 0.0000 0.0000 39513.3019 -222245.7846 143.7385 -261759.0864 -222398.3221 143.7385 -1739.2135 -2002.6067 921491.4634 -1739.2135 -2002.6067 ENERGY: 88 19807.2124 21236.1262 5737.2297 173.3188 -334313.4194 22793.0785 0.0000 0.0000 42007.3339 -222559.1199 152.8111 -264566.4538 -222408.9128 152.8111 -2036.3958 -2043.8955 921491.4634 -2036.3958 -2043.8955 ENERGY: 89 20138.2922 20745.5546 5719.3133 176.3160 -335202.8321 22743.6988 0.0000 0.0000 43113.7498 -222565.9075 156.8360 -265679.6572 -222389.0013 156.8360 -2409.8246 -2071.1686 921491.4634 -2409.8246 -2071.1686 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 22711.6048 19691.0676 5699.8921 181.1111 -335712.1130 22705.2746 0.0000 0.0000 42377.6759 -222345.4870 154.1583 -264723.1628 -222389.2092 154.1583 -2670.9832 -2080.5818 921491.4634 -2670.9832 -2080.5818 ENERGY: 91 23737.5989 18627.1145 5683.0577 187.2277 -335678.4157 22643.5819 0.0000 0.0000 42539.3830 -222260.4521 154.7466 -264799.8351 -222388.3580 154.7466 -2499.0954 -2078.8098 921491.4634 -2499.0954 -2078.8098 ENERGY: 92 21523.8222 18060.4536 5672.6738 194.0387 -335129.0785 22543.7115 0.0000 0.0000 44665.3079 -222469.0708 162.4801 -267134.3787 -222389.6058 162.4801 -1910.9684 -2078.9076 921491.4634 -1910.9684 -2078.9076 ENERGY: 93 18788.3598 18281.5995 5671.3717 200.9119 -334319.2924 22433.7892 0.0000 0.0000 46311.8833 -222631.3770 168.4699 -268943.2603 -222367.8860 168.4699 -1385.1718 -2068.2565 921491.4634 -1385.1718 -2068.2565 ENERGY: 94 18530.9328 19242.9914 5679.4418 207.1113 -333693.3061 22351.2077 0.0000 0.0000 45144.9171 -222536.7039 164.2248 -267681.6210 -222367.0864 164.2248 -1347.2600 -2063.4575 921491.4634 -1347.2600 -2063.4575 ENERGY: 95 20040.4586 20654.3436 5695.3527 212.0382 -333603.6976 22302.2586 0.0000 0.0000 42387.6998 -222311.5462 154.1948 -264699.2460 -222367.4633 154.1948 -1793.7082 -2083.6407 921491.4634 -1793.7082 -2083.6407 ENERGY: 96 20584.1064 22050.3788 5716.0483 215.1945 -334091.8992 22265.7316 0.0000 0.0000 40970.7077 -222289.7317 149.0402 -263260.4394 -222356.3661 149.0402 -2389.6990 -2142.8256 921491.4634 -2389.6990 -2142.8256 ENERGY: 97 19809.1309 22949.2011 5737.7476 216.2279 -334886.9641 22225.8322 0.0000 0.0000 41505.2398 -222443.5846 150.9847 -263948.8244 -222346.5816 150.9847 -2891.9374 -2214.1666 921491.4634 -2891.9374 -2214.1666 ENERGY: 98 19979.7556 22958.8353 5756.3117 214.8681 -335616.8432 22188.2114 0.0000 0.0000 41993.4227 -222525.4383 152.7605 -264518.8610 -222347.6398 152.7605 -3206.5490 -2272.3421 921491.4634 -3206.5490 -2272.3421 ENERGY: 99 22029.8952 22024.0796 5768.5777 211.0972 -336009.8230 22159.4701 0.0000 0.0000 41425.1769 -222391.5264 150.6934 -263816.7033 -222348.0705 150.6934 -3235.8098 -2296.7688 921491.4634 -3235.8098 -2296.7688 LDB: ============= START OF LOAD BALANCING ============== 54.3887 LDB: Largest compute 200 load 0.429889 is 1.2% of average load 36.845664 LDB: Average compute 0.051621 is 0.1% of average load 36.845664 LDB: Partitioning computes with target load 3.684566 LDB: Increased migratable compute count from 2736 to 2736 LDB: Largest unpartitionable compute is 0.056017 LDB: ============== END OF LOAD BALANCING =============== 54.3909 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54.3917 Info: Initial time: 4 CPUs 0.474909 s/step 5.49663 days/ns 3221.53 MB memory TIMING: 100 CPU: 48.4652, 0.474009/step Wall: 48.4652, 0.474009/step, 0.0526677 hours remaining, 3221.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 23587.3020 20475.3730 5773.0376 205.1509 -335896.4623 22125.7987 0.0000 0.0000 41455.8050 -222273.9950 150.8048 -263729.8000 -222326.1725 150.8048 -2788.3920 -2294.3880 921491.4634 -2788.3920 -2294.3880 ENERGY: 101 22287.3000 18933.8502 5770.3900 197.5201 -335238.2412 22065.3980 0.0000 0.0000 43590.2956 -222393.4874 158.5695 -265983.7829 -222319.4706 158.5695 -1880.2674 -2262.6846 921491.4634 -1880.2674 -2262.6846 ENERGY: 102 19420.3336 17951.6562 5762.8059 188.8891 -334088.2233 21980.7895 0.0000 0.0000 46153.7217 -222630.0273 167.8946 -268783.7490 -222317.3981 167.8946 -924.5795 -2215.2271 921491.4634 -924.5795 -2215.2271 ENERGY: 103 18429.6589 17794.2510 5753.5002 180.0834 -332765.4444 21898.9792 0.0000 0.0000 46061.5884 -222647.3834 167.5594 -268708.9717 -222315.0114 167.5594 -521.9323 -2162.1475 921491.4634 -521.9323 -2162.1475 ENERGY: 104 20135.5161 18313.1191 5745.4365 171.9705 -331716.6192 21838.6802 0.0000 0.0000 43114.8219 -222397.0748 156.8399 -265511.8967 -222300.0342 156.8399 -904.7452 -2132.5694 921491.4634 -904.7452 -2132.5694 ENERGY: 105 21674.8147 19112.5118 5740.5773 165.3638 -331353.5904 21791.8563 0.0000 0.0000 40663.3131 -222205.1533 147.9220 -262868.4665 -222297.2862 147.9220 -1781.0302 -2140.0925 921491.4634 -1781.0302 -2140.0925 ENERGY: 106 20688.3526 19760.1602 5739.0355 160.9482 -331684.6911 21743.4748 0.0000 0.0000 41270.8909 -222321.8289 150.1322 -263592.7198 -222299.8103 150.1322 -2687.8654 -2192.8737 921491.4634 -2687.8654 -2192.8737 ENERGY: 107 18828.1851 20041.3659 5739.7936 159.1631 -332486.5660 21693.8616 0.0000 0.0000 43452.4231 -222571.7735 158.0680 -266024.1967 -222302.3924 158.0680 -3435.4055 -2264.9714 921491.4634 -3435.4055 -2264.9714 ENERGY: 108 19374.7527 19955.6334 5740.9974 160.1493 -333435.9261 21654.4582 0.0000 0.0000 43952.1728 -222597.7623 159.8859 -266549.9351 -222305.0562 159.8859 -3989.5483 -2325.7046 921491.4634 -3989.5483 -2325.7046 ENERGY: 109 22394.0521 19651.8555 5740.7059 163.7566 -334323.6675 21623.9119 0.0000 0.0000 42380.9038 -222368.4817 154.1701 -264749.3855 -222289.2480 154.1701 -4162.2877 -2354.5142 921491.4634 -4162.2877 -2354.5142 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 24310.7313 19315.3191 5736.8740 169.5643 -334907.1598 21583.6716 0.0000 0.0000 41568.0398 -222222.9597 151.2131 -263790.9995 -222288.3775 151.2131 -3608.1962 -2356.1915 921491.4634 -3608.1962 -2356.1915 ENERGY: 111 22660.5937 19186.3867 5728.6091 176.9885 -335028.8258 21518.8536 0.0000 0.0000 43385.4034 -222371.9908 157.8242 -265757.3942 -222286.8994 157.8242 -2331.3777 -2338.2312 921491.4634 -2331.3777 -2338.2312 ENERGY: 112 19381.8200 19463.5169 5716.4074 185.3624 -334677.6374 21440.9489 0.0000 0.0000 45860.8185 -222628.7633 166.8291 -268489.5818 -222302.4567 166.8291 -894.2293 -2309.1964 921491.4634 -894.2293 -2309.1964 ENERGY: 113 18216.1582 20180.8084 5702.4491 194.0323 -334046.4825 21376.2231 0.0000 0.0000 45761.5816 -222615.2299 166.4681 -268376.8115 -222273.7400 166.4681 -55.6425 -2273.8625 921491.4634 -55.6425 -2273.8625 ENERGY: 114 19843.9972 21062.4095 5689.3793 202.2945 -333472.4289 21337.7637 0.0000 0.0000 42964.6871 -222371.8976 156.2937 -265336.5847 -222272.2451 156.2937 -128.5963 -2261.6571 921491.4634 -128.5963 -2261.6571 ENERGY: 115 21448.4485 21679.6562 5680.2429 209.5308 -333239.9680 21316.4507 0.0000 0.0000 40710.1057 -222195.5331 148.0922 -262905.6388 -222272.7006 148.0922 -905.3248 -2296.5621 921491.4634 -905.3248 -2296.5621 ENERGY: 116 20838.2583 21694.4197 5677.2615 215.2237 -333429.0369 21301.4964 0.0000 0.0000 41385.0931 -222317.2843 150.5476 -263702.3774 -222276.5257 150.5476 -2000.5239 -2380.1423 921491.4634 -2000.5239 -2380.1423 ENERGY: 117 19309.7303 21105.1713 5681.4214 219.0426 -333858.2255 21295.0741 0.0000 0.0000 43733.0003 -222514.7854 159.0886 -266247.7857 -222254.7025 159.0886 -3196.9893 -2479.5443 921491.4634 -3196.9893 -2479.5443 ENERGY: 118 19488.7485 20180.1712 5691.5867 220.7069 -334305.8418 21303.6951 0.0000 0.0000 44852.5144 -222568.4190 163.1611 -267420.9335 -222257.5958 163.1611 -4287.8518 -2560.8627 921491.4634 -4287.8518 -2560.8627 ENERGY: 119 21608.8169 19327.4370 5705.7183 220.1523 -334582.5767 21318.6507 0.0000 0.0000 43971.5398 -222430.2617 159.9564 -266401.8015 -222258.7219 159.9564 -4948.0951 -2603.4635 921491.4634 -4948.0951 -2603.4635 LDB: ============= START OF LOAD BALANCING ============== 63.8514 LDB: ============== END OF LOAD BALANCING =============== 63.8514 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63.8519 TIMING: 120 CPU: 57.9225, 0.472863/step Wall: 57.9225, 0.472863/step, 0.0499133 hours remaining, 3221.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 23278.7482 18843.5009 5721.1112 217.5091 -334559.3219 21317.8986 0.0000 0.0000 42838.0030 -222342.5510 155.8329 -265180.5539 -222260.9693 155.8329 -4802.3838 -2609.8232 921491.4634 -4802.3838 -2609.8232 ENERGY: 121 22753.8286 18833.9840 5735.1155 213.1885 -334109.3886 21287.1663 0.0000 0.0000 42902.9081 -222383.1976 156.0690 -265286.1057 -222238.8455 156.0690 -3789.7329 -2573.0323 921491.4634 -3789.7329 -2573.0323 ENERGY: 122 20911.3204 19183.7910 5744.9150 207.6394 -333246.0909 21235.0875 0.0000 0.0000 43471.2678 -222492.0697 158.1365 -265963.3375 -222236.2048 158.1365 -2259.2350 -2503.9465 921491.4634 -2259.2350 -2503.9465 ENERGY: 123 19716.6566 19702.2260 5748.9495 201.5075 -332195.6663 21181.3172 0.0000 0.0000 43159.1486 -222485.8609 157.0011 -265645.0095 -222233.3015 157.0011 -827.7757 -2423.1751 921491.4634 -827.7757 -2423.1751 ENERGY: 124 19701.7330 20151.8501 5747.1965 195.4812 -331340.9822 21138.0467 0.0000 0.0000 42008.6529 -222398.0218 152.8159 -264406.6747 -222234.8509 152.8159 8.3516 -2371.2952 921491.4634 8.3516 -2371.2952 ENERGY: 125 19961.8490 20319.7041 5741.5018 190.2907 -331002.3874 21106.9631 0.0000 0.0000 41347.6159 -222334.4628 150.4113 -263682.0788 -222218.5352 150.4113 16.1239 -2370.5229 921491.4634 16.1239 -2370.5229 ENERGY: 126 19913.8781 20060.3738 5734.4100 186.3237 -331257.3386 21089.4917 0.0000 0.0000 41888.6055 -222384.2556 152.3792 -264272.8612 -222220.0404 152.3792 -757.3346 -2430.8872 921491.4634 -757.3346 -2430.8872 ENERGY: 127 20034.1248 19457.5517 5728.8730 183.8512 -331985.2679 21088.4979 0.0000 0.0000 43047.2720 -222445.0973 156.5941 -265492.3693 -222223.2518 156.5941 -2122.5054 -2533.3235 921491.4634 -2122.5054 -2533.3235 ENERGY: 128 20681.9268 18818.3077 5727.0308 182.9174 -332977.2826 21101.0436 0.0000 0.0000 44006.3125 -222459.7438 160.0829 -266466.0563 -222232.5707 160.0829 -3698.9566 -2655.1908 921491.4634 -3698.9566 -2655.1908 ENERGY: 129 21368.2885 18554.7975 5729.8505 183.4688 -333997.8249 21115.0501 0.0000 0.0000 44607.0893 -222439.2802 162.2683 -267046.3696 -222215.2566 162.2683 -4993.9820 -2763.9222 921491.4634 -4993.9820 -2763.9222 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 21553.6087 18898.7760 5736.4508 185.0194 -334776.0136 21118.0422 0.0000 0.0000 44811.1497 -222472.9667 163.0106 -267284.1164 -222216.5365 163.0106 -5536.0554 -2842.3154 921491.4634 -5536.0554 -2842.3154 ENERGY: 131 21530.9956 19804.6627 5745.0872 187.0957 -335083.2643 21105.7069 0.0000 0.0000 44221.5103 -222488.2060 160.8657 -266709.7163 -222215.1805 160.8657 -5164.7863 -2872.9597 921491.4634 -5164.7863 -2872.9597 ENERGY: 132 21696.5183 20951.9797 5753.4447 189.2233 -334841.7369 21081.3851 0.0000 0.0000 42732.1267 -222437.0591 155.4477 -265169.1858 -222222.8147 155.4477 -4015.6410 -2856.5553 921491.4634 -4015.6410 -2856.5553 ENERGY: 133 21569.7010 21939.4306 5759.4053 191.1377 -334187.7140 21049.8506 0.0000 0.0000 41346.5716 -222331.6173 150.4075 -263678.1888 -222209.0243 150.4075 -2436.6193 -2806.2333 921491.4634 -2436.6193 -2806.2333 ENERGY: 134 20380.1719 22407.7422 5761.0449 192.4922 -333420.8527 21018.0949 0.0000 0.0000 41320.1610 -222341.1456 150.3114 -263661.3066 -222206.0448 150.3114 -846.9781 -2759.4268 921491.4634 -846.9781 -2759.4268 ENERGY: 135 18735.1493 22221.9401 5757.7067 193.2251 -332860.3443 20999.0422 0.0000 0.0000 42497.1277 -222456.1531 154.5929 -264953.2808 -222204.4871 154.5929 191.9083 -2745.1432 921491.4634 191.9083 -2745.1432 ENERGY: 136 18381.4540 21453.0793 5750.0867 193.4037 -332655.7489 21006.3295 0.0000 0.0000 43348.3541 -222523.0417 157.6894 -265871.3958 -222211.0693 157.6894 198.1850 -2776.3543 921491.4634 198.1850 -2776.3543 ENERGY: 137 19975.5716 20347.8314 5740.3098 193.2572 -332832.5919 21040.1067 0.0000 0.0000 43092.4470 -222443.0683 156.7585 -265535.5152 -222209.8937 156.7585 -927.2503 -2841.0685 921491.4634 -927.2503 -2841.0685 ENERGY: 138 21874.8524 19195.4803 5730.8549 192.8766 -333203.4343 21083.5324 0.0000 0.0000 42784.9639 -222340.8738 155.6399 -265125.8378 -222213.1815 155.6399 -2704.7055 -2927.3525 921491.4634 -2704.7055 -2927.3525 ENERGY: 139 22116.0295 18330.1125 5724.2505 192.4679 -333575.3362 21115.6332 0.0000 0.0000 43705.6789 -222391.1635 158.9892 -266096.8424 -222217.3488 158.9892 -4443.4107 -3015.1528 921491.4634 -4443.4107 -3015.1528 TIMING: 140 CPU: 67.3773, 0.47274/step Wall: 67.3773, 0.47274/step, 0.047274 hours remaining, 3221.863281 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 17997.1578 5722.1741 192.2140 -333726.9441 21127.4061 0.0000 0.0000 45144.2513 -222551.1433 164.2224 -267695.3946 -222224.0361 164.2224 -5617.7626 -3080.3638 921491.4634 -5617.7626 -3080.3638 ENERGY: 141 20605.2148 18251.9195 5725.3083 192.2642 -333525.1323 21120.3060 0.0000 0.0000 45039.8864 -222590.2331 163.8427 -267630.1195 -222215.3920 163.8427 -6017.5037 -3087.0005 921491.4634 -6017.5037 -3087.0005 ENERGY: 142 21702.7400 18860.4298 5732.9228 192.6003 -332879.0280 21093.2714 0.0000 0.0000 42868.0674 -222428.9963 155.9422 -265297.0637 -222213.3920 155.9422 -5532.0376 -3029.5546 921491.4634 -5532.0376 -3029.5546 ENERGY: 143 22457.6180 19468.7635 5743.5741 193.1827 -331957.5932 21040.0377 0.0000 0.0000 40797.9948 -222256.4223 148.4119 -263054.4171 -222209.6223 148.4119 -4179.8277 -2928.5086 921491.4634 -4179.8277 -2928.5086 ENERGY: 144 21007.3340 19787.0057 5755.2166 193.9151 -331097.8394 20965.2215 0.0000 0.0000 41087.3102 -222301.8363 149.4643 -263389.1465 -222194.0939 149.4643 -2265.2408 -2825.3503 921491.4634 -2265.2408 -2825.3503 ENERGY: 145 18390.7601 19760.7601 5765.7577 194.6436 -330692.1919 20892.9233 0.0000 0.0000 43191.0818 -222496.2653 157.1173 -265687.3471 -222180.9590 157.1173 -495.5030 -2742.5238 921491.4634 -495.5030 -2742.5238 ENERGY: 146 17494.3907 19517.0963 5773.0763 195.1974 -330883.4472 20850.7305 0.0000 0.0000 44468.0626 -222584.8934 161.7626 -267052.9560 -222180.0850 161.7626 380.5831 -2698.3695 921491.4634 380.5831 -2698.3695 ENERGY: 147 19349.0815 19284.4051 5776.1299 195.3841 -331633.2788 20843.7952 0.0000 0.0000 43729.9297 -222454.5532 159.0775 -266184.4829 -222180.7853 159.0775 12.4496 -2697.6200 921491.4634 12.4496 -2697.6200 ENERGY: 148 21731.1608 19240.1451 5775.1361 195.0156 -332748.3458 20852.0477 0.0000 0.0000 42647.1434 -222307.6971 155.1386 -264954.8405 -222173.9041 155.1386 -1313.5162 -2742.2255 921491.4634 -1313.5162 -2742.2255 ENERGY: 149 22154.0980 19476.6232 5771.6403 193.9272 -333952.9654 20853.5364 0.0000 0.0000 43165.2620 -222337.8783 157.0234 -265503.1404 -222149.8011 157.0234 -2998.4810 -2814.2281 921491.4634 -2998.4810 -2814.2281 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 21015.8992 19956.3835 5767.3089 192.0924 -334899.3753 20845.5771 0.0000 0.0000 44606.5897 -222515.5245 162.2665 -267122.1142 -222153.2666 162.2665 -4472.9373 -2881.9211 921491.4634 -4472.9373 -2881.9211 ENERGY: 151 20656.1100 20586.9276 5763.7530 189.5631 -335303.4337 20835.7247 0.0000 0.0000 44710.6378 -222560.7175 162.6450 -267271.3554 -222155.1379 162.6450 -5407.8406 -2907.6330 921491.4634 -5407.8406 -2907.6330 ENERGY: 152 21757.0223 21203.4203 5761.8055 186.4838 -335072.1089 20820.7501 0.0000 0.0000 42914.6705 -222427.9564 156.1118 -265342.6269 -222175.0516 156.1118 -5552.0271 -2878.0875 921491.4634 -5552.0271 -2878.0875 ENERGY: 153 22396.4538 21618.6023 5761.5688 183.0547 -334307.6862 20787.1624 0.0000 0.0000 41296.2810 -222264.5633 150.2245 -263560.8443 -222152.0205 150.2245 -4765.4777 -2800.4121 921491.4634 -4765.4777 -2800.4121 ENERGY: 154 20952.1345 21640.3347 5761.9239 179.5647 -333344.9138 20735.3659 0.0000 0.0000 41746.1292 -222329.4610 151.8609 -264075.5901 -222148.7916 151.8609 -3178.1875 -2707.3606 921491.4634 -3178.1875 -2707.3606 ENERGY: 155 18734.5493 21249.5941 5761.4993 176.3183 -332564.0959 20691.4724 0.0000 0.0000 43448.4574 -222502.2052 158.0535 -265950.6626 -222145.9855 158.0535 -1408.3065 -2623.9032 921491.4634 -1408.3065 -2623.9032 ENERGY: 156 18312.4485 20599.9074 5758.8570 173.6449 -332218.9148 20684.3829 0.0000 0.0000 44137.5522 -222552.1219 160.5603 -266689.6741 -222166.8048 160.5603 -219.5096 -2571.5313 921491.4634 -219.5096 -2571.5313 ENERGY: 157 20043.0838 19943.2666 5753.0947 171.8900 -332363.0659 20715.7865 0.0000 0.0000 43325.6934 -222410.2511 157.6070 -265735.9445 -222155.5010 157.6070 -38.8543 -2554.7665 921491.4634 -38.8543 -2554.7665 ENERGY: 158 21695.0845 19425.3239 5743.5667 171.3409 -332829.8101 20761.5805 0.0000 0.0000 42713.6820 -222319.2316 155.3806 -265032.9136 -222157.3221 155.3806 -715.5935 -2586.7969 921491.4634 -715.5935 -2586.7969 ENERGY: 159 21695.6534 19084.6409 5730.9315 172.1899 -333376.4005 20800.7929 0.0000 0.0000 43483.6005 -222408.5913 158.1814 -265892.1918 -222160.0970 158.1814 -1882.1011 -2660.7875 921491.4634 -1882.1011 -2660.7875 TIMING: 160 CPU: 76.8179, 0.472028/step Wall: 76.8179, 0.472028/step, 0.0445804 hours remaining, 3221.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 21093.2842 18859.3045 5717.0749 174.4916 -333735.9154 20833.5471 0.0000 0.0000 44515.8596 -222542.3535 161.9365 -267058.2131 -222175.6788 161.9365 -3202.8704 -2752.7604 921491.4634 -3202.8704 -2752.7604 ENERGY: 161 21561.6001 18685.5959 5704.9782 178.2042 -333710.7597 20865.7132 0.0000 0.0000 44220.7113 -222493.9568 160.8628 -266714.6681 -222160.9740 160.8628 -4385.1101 -2823.4851 921491.4634 -4385.1101 -2823.4851 ENERGY: 162 22512.8125 18508.1492 5697.2826 183.0024 -333202.6498 20887.8857 0.0000 0.0000 43070.6067 -222342.9106 156.6790 -265413.5173 -222161.4908 156.6790 -5004.1554 -2859.8870 921491.4634 -5004.1554 -2859.8870 ENERGY: 163 21937.9852 18346.8656 5696.1509 188.4544 -332368.8226 20884.6196 0.0000 0.0000 43005.6962 -222309.0507 156.4429 -265314.7469 -222160.7803 156.4429 -4776.8221 -2868.7270 921491.4634 -4776.8221 -2868.7270 ENERGY: 164 19652.8067 18261.0400 5702.5306 194.0206 -331567.4471 20861.9109 0.0000 0.0000 44426.5344 -222468.6039 161.6115 -266895.1384 -222170.9034 161.6115 -3836.1734 -2870.4449 921491.4634 -3836.1734 -2870.4449 ENERGY: 165 18074.0953 18343.8150 5716.1638 199.2019 -331183.0468 20849.6743 0.0000 0.0000 45425.8564 -222574.2402 165.2468 -268000.0965 -222153.1699 165.2468 -2737.5187 -2867.1446 921491.4634 -2737.5187 -2867.1446 ENERGY: 166 18979.7070 18650.1653 5734.9735 203.3281 -331407.1004 20870.8940 0.0000 0.0000 44483.6889 -222484.3436 161.8194 -266968.0325 -222151.2328 161.8194 -1964.3636 -2870.3839 921491.4634 -1964.3636 -2870.3839 ENERGY: 167 21026.8306 19216.2867 5755.9248 205.8794 -332212.1862 20917.6389 0.0000 0.0000 42775.8062 -222313.8196 155.6066 -265089.6259 -222150.5299 155.6066 -1671.2498 -2889.5868 921491.4634 -1671.2498 -2889.5868 ENERGY: 168 21619.4180 19999.6889 5775.3367 206.4584 -333382.4926 20963.4338 0.0000 0.0000 42492.3351 -222325.8217 154.5754 -264818.1568 -222149.7708 154.5754 -1735.9904 -2933.5976 921491.4634 -1735.9904 -2933.5976 ENERGY: 169 20648.4664 20870.4068 5789.9166 204.9287 -334596.5070 20994.5723 0.0000 0.0000 43600.1910 -222488.0252 158.6055 -266088.2162 -222133.5316 158.6055 -2095.8775 -2988.7947 921491.4634 -2095.8775 -2988.7947 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 20485.0013 21574.3800 5797.0542 201.1981 -335480.2501 21017.8094 0.0000 0.0000 43834.2688 -222570.5383 159.4570 -266404.8071 -222135.2421 159.4570 -2696.1966 -3030.4960 921491.4634 -2696.1966 -3030.4960 ENERGY: 171 22225.3640 21884.1726 5796.1347 195.5169 -335757.0015 21036.7488 0.0000 0.0000 42205.8539 -222413.2105 153.5333 -264619.0644 -222135.5893 153.5333 -3373.1625 -3035.3578 921491.4634 -3373.1625 -3035.3578 ENERGY: 172 23612.5241 21689.2904 5788.4217 188.3823 -335345.7507 21036.2039 0.0000 0.0000 40787.7257 -222243.2026 148.3745 -263030.9283 -222132.3042 148.3745 -3754.4379 -3004.4812 921491.4634 -3754.4379 -3004.4812 ENERGY: 173 22089.5492 21081.4671 5776.7002 180.5475 -334414.6777 21003.0505 0.0000 0.0000 41986.3985 -222296.9646 152.7350 -264283.3632 -222121.1461 152.7350 -3608.5986 -2944.3814 921491.4634 -3608.5986 -2944.3814 ENERGY: 174 18699.8474 20250.6917 5763.7521 172.7179 -333314.9342 20954.5022 0.0000 0.0000 44924.4952 -222548.9278 163.4230 -267473.4230 -222120.6679 163.4230 -3086.0088 -2871.4631 921491.4634 -3086.0088 -2871.4631 ENERGY: 175 17219.9377 19455.5736 5752.1494 165.6559 -332464.6997 20928.3118 0.0000 0.0000 46291.0143 -222652.0569 168.3940 -268943.0713 -222120.1886 168.3940 -2676.4056 -2794.4451 921491.4634 -2676.4056 -2794.4451 ENERGY: 176 19195.1039 18891.7630 5743.5896 160.0071 -332124.2129 20943.2095 0.0000 0.0000 44722.5120 -222468.0278 162.6882 -267190.5397 -222127.3370 162.6882 -2658.3221 -2727.5044 921491.4634 -2658.3221 -2727.5044 ENERGY: 177 21863.3195 18664.1736 5738.9484 156.2659 -332371.2412 20981.6519 0.0000 0.0000 42714.2625 -222252.6195 155.3827 -264966.8820 -222125.5136 155.3827 -2870.6845 -2681.8089 921491.4634 -2870.6845 -2681.8089 ENERGY: 178 21917.7899 18733.9559 5737.6245 154.5770 -332975.2975 21015.2133 0.0000 0.0000 43101.1545 -222314.9824 156.7902 -265416.1369 -222126.1321 156.7902 -2936.2255 -2665.7682 921491.4634 -2936.2255 -2665.7682 ENERGY: 179 20058.5719 19018.0839 5738.2698 154.9022 -333648.1817 21038.3004 0.0000 0.0000 45070.9164 -222569.1372 163.9556 -267640.0536 -222127.1793 163.9556 -2805.2706 -2668.3444 921491.4634 -2805.2706 -2668.3444 TIMING: 180 CPU: 86.2441, 0.471313/step Wall: 86.2441, 0.471313/step, 0.0418945 hours remaining, 3222.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 19770.2942 19384.7963 5738.8341 156.9935 -334084.3522 21065.2916 0.0000 0.0000 45324.2214 -222643.9211 164.8771 -267968.1424 -222142.6343 164.8771 -2684.8628 -2671.3561 921491.4634 -2684.8628 -2671.3561 ENERGY: 181 22122.8094 19693.8082 5737.3498 160.4696 -334134.1966 21097.1423 0.0000 0.0000 42906.0429 -222416.5745 156.0804 -265322.6174 -222134.4681 156.0804 -2655.0377 -2656.7563 921491.4634 -2655.0377 -2656.7563 ENERGY: 182 23922.3457 19800.0772 5732.0748 164.8150 -333691.2982 21109.5294 0.0000 0.0000 40770.0180 -222192.4383 148.3101 -262962.4562 -222132.7633 148.3101 -2461.5987 -2635.7203 921491.4634 -2461.5987 -2635.7203 ENERGY: 183 22149.3487 19677.1533 5722.7616 169.5349 -332921.8737 21084.4911 0.0000 0.0000 41834.8234 -222283.7606 152.1836 -264118.5840 -222131.2589 152.1836 -1990.8047 -2626.5158 921491.4634 -1990.8047 -2626.5158 ENERGY: 184 18376.8757 19424.9915 5710.5469 174.1844 -332181.9081 21042.4479 0.0000 0.0000 44880.5527 -222572.3090 163.2631 -267452.8617 -222144.6141 163.2631 -1576.6178 -2645.2274 921491.4634 -1576.6178 -2645.2274 ENERGY: 185 16957.7746 19234.6873 5697.7241 178.4155 -331895.6962 21023.9443 0.0000 0.0000 46149.4988 -222653.6517 167.8792 -268803.1505 -222128.1655 167.8792 -1752.9885 -2679.2078 921491.4634 -1752.9885 -2679.2078 ENERGY: 186 19266.0406 19234.9570 5686.4352 181.9571 -332240.0938 21043.7459 0.0000 0.0000 44391.5888 -222435.3690 161.4844 -266826.9578 -222129.2887 161.4844 -2596.4733 -2731.4264 921491.4634 -2596.4733 -2731.4264 ENERGY: 187 22073.2967 19471.4303 5678.7398 184.6336 -333156.1127 21076.9265 0.0000 0.0000 42449.0057 -222222.0800 154.4178 -264671.0857 -222130.9079 154.4178 -3641.8536 -2802.0867 921491.4634 -3641.8536 -2802.0867 ENERGY: 188 22101.1829 19886.6773 5676.0120 186.3502 -334382.7609 21093.9044 0.0000 0.0000 43113.1616 -222325.4725 156.8338 -265438.6341 -222135.3906 156.8338 -4316.2654 -2887.0591 921491.4634 -4316.2654 -2887.0591 ENERGY: 189 20394.2461 20391.8601 5678.8863 187.1154 -335558.5037 21096.5840 0.0000 0.0000 45245.6388 -222564.1729 164.5912 -267809.8118 -222116.4321 164.5912 -4451.6368 -2950.0786 921491.4634 -4451.6368 -2950.0786 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 20342.0725 20848.4448 5686.3598 187.0164 -336318.7429 21106.5487 0.0000 0.0000 45533.2634 -222615.0372 165.6375 -268148.3007 -222116.1588 165.6375 -4141.9209 -2962.8209 921491.4634 -4141.9209 -2962.8209 ENERGY: 191 22534.8505 21157.2826 5696.5257 186.2614 -336419.5247 21124.8644 0.0000 0.0000 43330.7336 -222389.0065 157.6253 -265719.7401 -222114.1138 157.6253 -3471.5976 -2915.5481 921491.4634 -3471.5976 -2915.5481 ENERGY: 192 23768.4830 21244.3747 5706.8010 185.1520 -335814.4789 21125.1404 0.0000 0.0000 41560.2538 -222224.2740 151.1848 -263784.5278 -222108.6417 151.1848 -2412.4654 -2830.7902 921491.4634 -2412.4654 -2830.7902 ENERGY: 193 21710.8595 21097.1072 5714.9848 184.0570 -334711.3257 21092.9042 0.0000 0.0000 42578.8348 -222332.5782 154.8901 -264911.4130 -222093.8902 154.8901 -1181.4695 -2735.1545 921491.4634 -1181.4695 -2735.1545 ENERGY: 194 18383.3651 20711.5281 5719.3482 183.2863 -333492.4631 21054.1040 0.0000 0.0000 44867.8135 -222573.0179 163.2168 -267440.8314 -222092.1688 163.2168 -314.8317 -2651.4481 921491.4634 -314.8317 -2651.4481 ENERGY: 195 17581.7013 20169.9815 5719.7968 183.0839 -332603.8308 21048.2209 0.0000 0.0000 45307.7484 -222593.2979 164.8171 -267901.0464 -222091.6060 164.8171 -398.0879 -2592.7755 921491.4634 -398.0879 -2592.7755 ENERGY: 196 19755.8663 19594.9319 5717.4229 183.5644 -332319.6951 21082.8579 0.0000 0.0000 43603.6155 -222381.4362 158.6180 -265985.0517 -222096.3128 158.6180 -1480.5941 -2574.8092 921491.4634 -1480.5941 -2574.8092 ENERGY: 197 21700.3670 19122.7579 5714.1451 184.7200 -332668.2730 21129.4588 0.0000 0.0000 42574.3654 -222242.4588 154.8738 -264816.8243 -222086.7181 154.8738 -3040.7437 -2596.5494 921491.4634 -3040.7437 -2596.5494 ENERGY: 198 21224.0059 18800.3005 5711.3574 186.3640 -333385.4996 21161.1533 0.0000 0.0000 43911.2863 -222391.0321 159.7372 -266302.3185 -222090.4393 159.7372 -4381.6807 -2646.7679 921491.4634 -4381.6807 -2646.7679 ENERGY: 199 20113.4047 18634.4039 5710.3429 188.2374 -334151.8585 21182.1777 0.0000 0.0000 45722.9588 -222600.3331 166.3276 -268323.2919 -222093.2752 166.3276 -5152.2283 -2691.5412 921491.4634 -5152.2283 -2691.5412 LDB: ============= START OF LOAD BALANCING ============== 101.606 LDB: Largest compute 200 load 0.424830 is 1.2% of average load 36.658640 LDB: Average compute 0.051355 is 0.1% of average load 36.658640 LDB: TIME 101.608 LOAD: AVG 36.6586 MAX 37.7538 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.44 MB LDB: TIME 101.61 LOAD: AVG 36.6586 MAX 37.6156 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3222.44 MB LDB: ============== END OF LOAD BALANCING =============== 101.612 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101.615 Info: Initial time: 4 CPUs 0.472071 s/step 5.46379 days/ns 3223.17 MB memory TIMING: 200 CPU: 95.6822, 0.471903/step Wall: 95.6822, 0.471903/step, 0.0393253 hours remaining, 3223.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 21073.6836 18595.6349 5711.8747 190.0258 -334670.2808 21209.9247 0.0000 0.0000 45319.1600 -222569.9771 164.8586 -267889.1371 -222114.5244 164.8586 -5241.8523 -2703.6812 921491.4634 -5241.8523 -2703.6812 ENERGY: 201 23380.1029 18674.3333 5716.2802 191.4189 -334751.7129 21239.1340 0.0000 0.0000 43222.4695 -222327.9741 157.2315 -265550.4436 -222100.1077 157.2315 -4546.2003 -2661.1900 921491.4634 -4546.2003 -2661.1900 ENERGY: 202 23622.8116 18850.8450 5722.5980 192.1474 -334305.3005 21243.2752 0.0000 0.0000 42432.5588 -222241.0646 154.3580 -264673.6234 -222096.8290 154.3580 -3005.0518 -2588.0013 921491.4634 -3005.0518 -2588.0013 ENERGY: 203 20743.8946 19130.0390 5729.2400 192.0764 -333501.9373 21215.8254 0.0000 0.0000 44059.6986 -222431.1633 160.2771 -266490.8619 -222093.6426 160.2771 -1046.8258 -2512.4434 921491.4634 -1046.8258 -2512.4434 ENERGY: 204 17862.6126 19486.9556 5734.1463 191.2124 -332722.2202 21188.8403 0.0000 0.0000 45629.4719 -222628.9810 165.9875 -268258.4529 -222116.7003 165.9875 452.9931 -2462.2929 921491.4634 452.9931 -2462.2929 ENERGY: 205 18189.0793 19868.9414 5735.7153 189.6741 -332398.2554 21197.9186 0.0000 0.0000 44690.7149 -222526.2118 162.5725 -267216.9267 -222099.8062 162.5725 731.8533 -2447.6353 921491.4634 731.8533 -2447.6353 ENERGY: 206 20668.8902 20170.9985 5732.9811 187.6404 -332716.3437 21241.8391 0.0000 0.0000 42439.0585 -222274.9357 154.3816 -264713.9943 -222100.3398 154.3816 -230.6569 -2488.2937 921491.4634 -230.6569 -2488.2937 ENERGY: 207 21693.8032 20338.2890 5726.5434 185.3060 -333603.9793 21289.9001 0.0000 0.0000 42143.6915 -222226.4460 153.3072 -264370.1375 -222103.0933 153.3072 -1896.3478 -2585.9683 921491.4634 -1896.3478 -2585.9683 ENERGY: 208 20293.2702 20371.8903 5718.1572 182.8654 -334789.2378 21322.2410 0.0000 0.0000 44428.6271 -222472.1866 161.6191 -266900.8136 -222122.6314 161.6191 -3669.0641 -2719.7952 921491.4634 -3669.0641 -2719.7952 ENERGY: 209 19428.8170 20325.0058 5710.3389 180.5135 -335910.2413 21349.5044 0.0000 0.0000 46273.6801 -222642.3815 168.3309 -268916.0617 -222106.7900 168.3309 -5197.7272 -2836.6306 921491.4634 -5197.7272 -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 21385.1733 20194.2569 5705.3139 178.4614 -336615.7768 21385.1096 0.0000 0.0000 45251.4335 -222516.0282 164.6123 -267767.4616 -222108.2016 164.6123 -6091.3661 -2896.2627 921491.4634 -6091.3661 -2896.2627 ENERGY: 211 24099.1927 19985.8632 5704.9373 176.9105 -336667.8927 21415.1477 0.0000 0.0000 43031.7285 -222254.1128 156.5376 -265285.8414 -222106.8541 156.5376 -5900.2976 -2885.1010 921491.4634 -5900.2976 -2885.1010 ENERGY: 212 23739.2709 19730.8222 5710.0295 176.0352 -336013.6227 21412.5983 0.0000 0.0000 42995.1638 -222249.7026 156.4046 -265244.8664 -222104.2318 156.4046 -4424.1002 -2820.3210 921491.4634 -4424.1002 -2820.3210 ENERGY: 213 20150.2161 19524.5249 5720.1722 175.9508 -334874.6444 21380.5553 0.0000 0.0000 45418.7805 -222504.4447 165.2210 -267923.2252 -222097.3834 165.2210 -2174.3118 -2725.0841 921491.4634 -2174.3118 -2725.0841 ENERGY: 214 17315.5531 19421.7448 5733.3059 176.6827 -333645.3938 21358.4486 0.0000 0.0000 46958.4702 -222681.1885 170.8220 -269639.6586 -222093.7407 170.8220 -143.6687 -2626.0578 921491.4634 -143.6687 -2626.0578 ENERGY: 215 18210.5057 19441.9743 5746.5772 178.1492 -332787.3324 21379.5597 0.0000 0.0000 45302.6745 -222527.8916 164.7987 -267830.5662 -222091.0447 164.7987 784.0013 -2554.0368 921491.4634 784.0013 -2554.0368 ENERGY: 216 20973.4718 19522.5061 5756.9571 180.1770 -332560.1064 21436.4837 0.0000 0.0000 42442.1788 -222248.3320 154.3930 -264690.5107 -222073.6157 154.3930 420.9900 -2541.5428 921491.4634 420.9900 -2541.5428 ENERGY: 217 21778.3867 19581.4819 5762.2416 182.5517 -333010.6760 21497.2706 0.0000 0.0000 41983.6750 -222225.0684 152.7251 -264208.7434 -222064.4466 152.7251 -882.1699 -2598.7243 921491.4634 -882.1699 -2598.7243 ENERGY: 218 20165.9157 19540.0890 5761.2415 184.9927 -333856.1148 21546.6562 0.0000 0.0000 44178.6835 -222478.5362 160.7099 -266657.2197 -222068.8156 160.7099 -2628.0651 -2703.9746 921491.4634 -2628.0651 -2703.9746 ENERGY: 219 19429.8639 19413.3931 5754.3577 187.2447 -334778.0709 21596.8809 0.0000 0.0000 45751.9296 -222644.4009 166.4329 -268396.3305 -222073.1721 166.4329 -4457.7331 -2810.5237 921491.4634 -4457.7331 -2810.5237 TIMING: 220 CPU: 105.122, 0.472009/step Wall: 105.122, 0.472009/step, 0.0367118 hours remaining, 3223.167969 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 21580.9143 19260.1136 5743.1672 189.1021 -335473.8431 21655.3185 0.0000 0.0000 44539.5738 -222505.6536 162.0227 -267045.2274 -222092.6290 162.0227 -5898.3510 -2876.6577 921491.4634 -5898.3510 -2876.6577 ENERGY: 221 24234.7390 19146.8279 5730.1601 190.4777 -335718.7274 21699.4245 0.0000 0.0000 42467.0188 -222250.0794 154.4833 -264717.0982 -222077.7836 154.4833 -6342.7096 -2884.3552 921491.4634 -6342.7096 -2884.3552 ENERGY: 222 23735.1223 19085.7308 5717.7679 191.2893 -335388.9914 21700.3078 0.0000 0.0000 42702.0389 -222256.7344 155.3383 -264958.7733 -222075.6639 155.3383 -5368.7278 -2838.7016 921491.4634 -5368.7278 -2838.7016 ENERGY: 223 20286.4337 19110.8426 5708.3528 191.5578 -334633.3914 21665.5243 0.0000 0.0000 45168.7531 -222501.9270 164.3115 -267670.6801 -222072.2458 164.3115 -3322.8076 -2753.9474 921491.4634 -3322.8076 -2753.9474 ENERGY: 224 17721.9820 19276.3017 5703.4616 191.3517 -333831.1561 21637.4894 0.0000 0.0000 46650.8780 -222649.6918 169.7031 -269300.5698 -222098.2847 169.7031 -1151.0970 -2650.6854 921491.4634 -1151.0970 -2650.6854 ENERGY: 225 18451.5610 19639.7348 5703.5482 190.8347 -333424.4650 21647.4589 0.0000 0.0000 45301.5806 -222489.7469 164.7947 -267791.3275 -222079.9380 164.7947 226.2572 -2563.9720 921491.4634 226.2572 -2563.9720 ENERGY: 226 20569.7733 20147.6374 5707.2430 190.0457 -333606.5697 21686.9381 0.0000 0.0000 43034.1678 -222270.7644 156.5465 -265304.9322 -222078.6804 156.5465 530.9032 -2526.3323 921491.4634 530.9032 -2526.3323 ENERGY: 227 21011.1676 20670.4532 5712.3895 189.0769 -334317.7222 21728.2284 0.0000 0.0000 42721.7945 -222284.6120 155.4101 -265006.4065 -222080.2098 155.4101 -104.6489 -2553.6074 921491.4634 -104.6489 -2553.6074 ENERGY: 228 19866.2928 21035.8344 5716.6482 188.0081 -335312.4266 21761.2924 0.0000 0.0000 44242.5384 -222501.8122 160.9422 -266744.3507 -222102.7891 160.9422 -1440.0181 -2625.9672 921491.4634 -1440.0181 -2625.9672 ENERGY: 229 19874.0813 21137.5587 5718.5477 187.0043 -336264.4466 21796.8120 0.0000 0.0000 44976.5835 -222573.8590 163.6124 -267550.4425 -222086.0488 163.6124 -3234.4606 -2710.7215 921491.4634 -3234.4606 -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 21999.2454 20926.2538 5717.1889 185.9786 -336838.6563 21834.6451 0.0000 0.0000 43751.0552 -222424.2893 159.1543 -266175.3444 -222088.6908 159.1543 -4902.3778 -2766.0557 921491.4634 -4902.3778 -2766.0557 ENERGY: 231 23806.6617 20470.3273 5713.0793 184.9073 -336794.0751 21849.7234 0.0000 0.0000 42506.4015 -222262.9746 154.6266 -264769.3761 -222089.4821 154.6266 -5730.6841 -2773.7615 921491.4634 -5730.6841 -2773.7615 ENERGY: 232 22812.6531 19886.6601 5707.7133 183.7520 -336072.1016 21820.0136 0.0000 0.0000 43315.5693 -222345.7401 157.5701 -265661.3094 -222098.2754 157.5701 -5301.5937 -2731.4985 921491.4634 -5301.5937 -2731.4985 ENERGY: 233 20035.6406 19318.2043 5703.4910 182.6157 -334889.2832 21760.7377 0.0000 0.0000 45350.0988 -222538.4952 164.9712 -267888.5940 -222089.6821 164.9712 -3899.2117 -2646.7386 921491.4634 -3899.2117 -2646.7386 ENERGY: 234 18553.6068 18856.0075 5702.3325 181.3395 -333642.4874 21712.9299 0.0000 0.0000 46049.0873 -222587.1839 167.5139 -268636.2712 -222086.3329 167.5139 -2187.7193 -2534.9736 921491.4634 -2187.7193 -2534.9736 ENERGY: 235 19419.0966 18603.4160 5705.8180 179.9133 -332789.1752 21702.6097 0.0000 0.0000 44750.4959 -222427.8257 162.7900 -267178.3216 -222083.1203 162.7900 -820.1737 -2429.4348 921491.4634 -820.1737 -2429.4348 ENERGY: 236 20566.0778 18629.1000 5714.2865 178.3391 -332585.8848 21721.5013 0.0000 0.0000 43477.4015 -222299.1786 158.1588 -265776.5801 -222073.0117 158.1588 -108.6482 -2371.7043 921491.4634 -108.6482 -2371.7043 ENERGY: 237 20196.0058 18940.2031 5726.8243 176.7459 -333068.3186 21749.0157 0.0000 0.0000 43898.3781 -222381.1458 159.6902 -266279.5238 -222063.3604 159.6902 -172.1587 -2373.2011 921491.4634 -172.1587 -2373.2011 ENERGY: 238 19419.4413 19404.0884 5740.6977 175.0128 -333964.3151 21778.9044 0.0000 0.0000 44901.2437 -222544.9268 163.3384 -267446.1705 -222065.9776 163.3384 -987.6012 -2425.5309 921491.4634 -987.6012 -2425.5309 ENERGY: 239 20428.8616 19846.5440 5752.8836 173.1946 -334966.8377 21816.7509 0.0000 0.0000 44416.4634 -222532.1396 161.5749 -266948.6029 -222068.9824 161.5749 -2385.1780 -2499.0795 921491.4634 -2385.1780 -2499.0795 TIMING: 240 CPU: 114.559, 0.471822/step Wall: 114.559, 0.471822/step, 0.034076 hours remaining, 3223.167969 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 21854.4254 0.0000 0.0000 42641.4776 -222357.3918 155.1180 -264998.8694 -222074.0951 155.1180 -3844.9084 -2568.3895 921491.4634 -3844.9084 -2568.3895 ENERGY: 241 23920.0052 20195.4874 5762.7124 169.9828 -336129.3251 21865.1033 0.0000 0.0000 41957.8936 -222258.1405 152.6313 -264216.0341 -222063.9157 152.6313 -4724.4491 -2616.3453 921491.4634 -4724.4491 -2616.3453 ENERGY: 242 22110.7716 20111.8210 5758.5348 169.0441 -335904.8196 21831.0568 0.0000 0.0000 43526.8719 -222396.7194 158.3388 -265923.5913 -222063.5734 158.3388 -4623.1689 -2633.0913 921491.4634 -4623.1689 -2633.0913 ENERGY: 243 19462.3622 19969.6446 5749.3614 168.8705 -335233.7069 21770.4749 0.0000 0.0000 45537.0689 -222575.9244 165.6513 -268112.9933 -222061.6672 165.6513 -3760.4505 -2614.6992 921491.4634 -3760.4505 -2614.6992 ENERGY: 244 18822.2466 19849.3935 5737.4544 169.6534 -334482.6012 21720.5677 0.0000 0.0000 45629.1662 -222554.1194 165.9864 -268183.2856 -222078.7771 165.9864 -2667.7299 -2573.2149 921491.4634 -2667.7299 -2573.2149 ENERGY: 245 20148.2369 19811.7599 5725.7785 171.4559 -334087.5949 21701.2471 0.0000 0.0000 44168.5249 -222360.5917 160.6730 -266529.1166 -222068.6366 160.6730 -1771.6901 -2533.5454 921491.4634 -1771.6901 -2533.5454 ENERGY: 246 20878.5482 19853.7024 5716.8932 174.1558 -334213.1208 21705.0852 0.0000 0.0000 43600.4183 -222284.3178 158.6063 -265884.7361 -222067.4296 158.6063 -1173.7930 -2523.3912 921491.4634 -1173.7930 -2523.3912 ENERGY: 247 19868.5287 19979.6440 5712.7400 177.5412 -334802.1844 21719.8456 0.0000 0.0000 44912.1912 -222431.6937 163.3782 -267343.8849 -222068.1394 163.3782 -983.0000 -2552.5930 921491.4634 -983.0000 -2552.5930 ENERGY: 248 19035.4926 20164.4296 5713.8450 181.3144 -335623.1355 21746.4312 0.0000 0.0000 46185.9361 -222595.6866 168.0117 -268781.6227 -222090.3128 168.0117 -1359.1246 -2608.3066 921491.4634 -1359.1246 -2608.3066 ENERGY: 249 20484.3304 20353.6194 5719.1623 185.0800 -336433.0068 21788.9035 0.0000 0.0000 45370.8151 -222531.0960 165.0466 -267901.9111 -222082.9712 165.0466 -2308.0285 -2671.2385 921491.4634 -2308.0285 -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 20422.5257 5726.1009 188.5682 -336907.4410 21832.9290 0.0000 0.0000 43252.1659 -222329.9458 157.3395 -265582.1118 -222084.2879 157.3395 -3365.2094 -2722.3879 921491.4634 -3365.2094 -2722.3879 ENERGY: 251 24002.1396 20302.5996 5731.6573 191.5295 -336816.8449 21849.8674 0.0000 0.0000 42475.2392 -222263.8122 154.5132 -264739.0514 -222084.8991 154.5132 -3958.0338 -2753.0723 921491.4634 -3958.0338 -2753.0723 ENERGY: 252 21994.9042 20013.1598 5733.2541 193.8023 -336093.2676 21826.9297 0.0000 0.0000 43905.3720 -222425.8456 159.7157 -266331.2175 -222091.3304 159.7157 -3843.4681 -2758.0338 921491.4634 -3843.4681 -2758.0338 ENERGY: 253 19499.8639 19667.1121 5729.5496 195.2411 -334977.1807 21784.0538 0.0000 0.0000 45520.0191 -222581.3411 165.5893 -268101.3603 -222082.7205 165.5893 -3300.1273 -2735.8131 921491.4634 -3300.1273 -2735.8131 ENERGY: 254 19073.0882 19348.2295 5720.5008 195.9622 -333839.8799 21752.6525 0.0000 0.0000 45220.9195 -222528.5271 164.5013 -267749.4466 -222080.4686 164.5013 -2707.1337 -2696.1701 921491.4634 -2707.1337 -2696.1701 ENERGY: 255 20324.2312 19109.4101 5707.6062 196.0620 -333099.9234 21746.1516 0.0000 0.0000 43667.4213 -222349.0410 158.8501 -266016.4623 -222078.3975 158.8501 -2282.5425 -2662.7814 921491.4634 -2282.5425 -2662.7814 ENERGY: 256 20899.4410 18950.9578 5693.4518 195.6570 -332975.5976 21757.6849 0.0000 0.0000 43181.1612 -222297.2440 157.0812 -265478.4052 -222071.2741 157.0812 -2042.2410 -2664.5199 921491.4634 -2042.2410 -2664.5199 ENERGY: 257 20029.5654 18878.1874 5681.1759 194.7976 -333481.0043 21780.2420 0.0000 0.0000 44488.5468 -222428.4892 161.8371 -266917.0360 -222060.1685 161.8371 -2035.5362 -2692.1442 921491.4634 -2035.5362 -2692.1442 ENERGY: 258 19453.5867 18882.0667 5673.2911 193.6684 -334373.1547 21817.5079 0.0000 0.0000 45796.2576 -222556.7763 166.5942 -268353.0340 -222062.0609 166.5942 -2331.2327 -2737.1920 921491.4634 -2331.2327 -2737.1920 ENERGY: 259 20717.7707 18984.1030 5671.3007 192.3773 -335369.5279 21871.0067 0.0000 0.0000 45431.1554 -222501.8140 165.2661 -267932.9694 -222063.7308 165.2661 -2890.3669 -2780.4961 921491.4634 -2890.3669 -2780.4961 TIMING: 260 CPU: 123.988, 0.471453/step Wall: 123.988, 0.471453/step, 0.0314302 hours remaining, 3223.472656 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 22744.9540 19188.2463 5675.1875 191.0393 -336169.7728 21924.7894 0.0000 0.0000 44083.4305 -222362.1256 160.3634 -266445.5562 -222069.6812 160.3634 -3407.4792 -2810.9878 921491.4634 -3407.4792 -2810.9878 ENERGY: 261 23215.5571 19485.4656 5683.6413 189.7700 -336523.9800 21953.3903 0.0000 0.0000 43676.0233 -222320.1323 158.8814 -265996.1556 -222052.8236 158.8814 -3555.3694 -2822.8648 921491.4634 -3555.3694 -2822.8648 ENERGY: 262 21606.2725 19814.6778 5694.0656 188.7122 -336291.7860 21947.6075 0.0000 0.0000 44601.6345 -222438.8160 162.2485 -267040.4504 -222052.4323 162.2485 -3214.7560 -2810.4637 921491.4634 -3214.7560 -2810.4637 ENERGY: 263 19781.1230 20140.5623 5703.8103 187.9445 -335614.9714 21924.4741 0.0000 0.0000 45349.7770 -222527.2804 164.9700 -267877.0573 -222051.1547 164.9700 -2647.8116 -2773.3903 921491.4634 -2647.8116 -2773.3903 ENERGY: 264 19385.2261 20436.4305 5710.6950 187.5052 -334855.9514 21907.7773 0.0000 0.0000 44751.4784 -222476.8389 162.7936 -267228.3173 -222069.1983 162.7936 -2191.1927 -2723.5294 921491.4634 -2191.1927 -2723.5294 ENERGY: 265 19946.8415 20681.9925 5713.6241 187.4392 -334395.6635 21906.0164 0.0000 0.0000 43607.6375 -222352.1121 158.6326 -265959.7496 -222054.3372 158.6326 -2038.0574 -2683.6034 921491.4634 -2038.0574 -2683.6034 ENERGY: 266 20048.7899 20788.8700 5712.1327 187.6137 -334399.4580 21914.4806 0.0000 0.0000 43399.3797 -222348.1912 157.8750 -265747.5710 -222054.3635 157.8750 -2130.7241 -2664.5956 921491.4634 -2130.7241 -2664.5956 ENERGY: 267 19648.0907 20691.2678 5707.0583 187.8501 -334831.4857 21930.8375 0.0000 0.0000 44220.2168 -222446.1646 160.8610 -266666.3813 -222055.6585 160.8610 -2435.4235 -2662.6783 921491.4634 -2435.4235 -2662.6783 ENERGY: 268 19962.9161 20375.7516 5700.1930 187.9286 -335513.7451 21959.1258 0.0000 0.0000 44823.5376 -222504.2925 163.0557 -267327.8301 -222075.9876 163.0557 -2903.2124 -2658.6181 921491.4634 -2903.2124 -2658.6181 ENERGY: 269 21396.7812 19927.1702 5694.0390 187.7640 -336221.0663 21997.2161 0.0000 0.0000 44586.5099 -222431.5859 162.1935 -267018.0958 -222066.1974 162.1935 -3401.4128 -2647.2949 921491.4634 -3401.4128 -2647.2949 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 22620.1931 19450.9167 5690.3173 187.1618 -336650.6776 22028.8071 0.0000 0.0000 44308.0077 -222365.2739 161.1804 -266673.2816 -222067.0435 161.1804 -3583.3632 -2617.7583 921491.4634 -3583.3632 -2617.7583 ENERGY: 271 22345.5822 19078.8065 5690.0209 186.1610 -336571.7894 22035.2502 0.0000 0.0000 44829.4474 -222406.5213 163.0772 -267235.9686 -222066.8387 163.0772 -3261.2173 -2569.2622 921491.4634 -3261.2173 -2569.2622 ENERGY: 272 21021.5585 18896.0660 5692.8269 184.9335 -335921.4616 22015.0581 0.0000 0.0000 45607.7076 -222503.3109 165.9083 -268111.0186 -222081.1571 165.9083 -2551.9683 -2501.8804 921491.4634 -2551.9683 -2501.8804 ENERGY: 273 20123.2138 18932.9079 5697.5117 183.8526 -334925.7014 21985.5297 0.0000 0.0000 45502.7162 -222499.9695 165.5264 -268002.6856 -222069.0458 165.5264 -1837.1975 -2434.6759 921491.4634 -1837.1975 -2434.6759 ENERGY: 274 20074.7417 19121.4861 5701.6806 183.0070 -333931.6260 21965.2978 0.0000 0.0000 44478.5178 -222406.8951 161.8006 -266885.4129 -222066.8028 161.8006 -1366.5213 -2384.6633 921491.4634 -1366.5213 -2384.6633 ENERGY: 275 20005.4317 19374.0680 5703.3424 182.5376 -333318.5606 21960.8300 0.0000 0.0000 43741.9685 -222350.3824 159.1213 -266092.3509 -222065.7691 159.1213 -1269.7931 -2374.8868 921491.4634 -1269.7931 -2374.8868 ENERGY: 276 19401.8502 19594.7507 5701.2546 182.4904 -333292.1284 21971.0411 0.0000 0.0000 44028.5273 -222412.2140 160.1637 -266440.7413 -222072.9394 160.1637 -1580.1300 -2417.6040 921491.4634 -1580.1300 -2417.6040 ENERGY: 277 19149.2973 19724.7160 5695.5210 182.9396 -333864.3456 21997.2388 0.0000 0.0000 44632.8112 -222481.8217 162.3619 -267114.6329 -222061.0987 162.3619 -2311.7544 -2498.0544 921491.4634 -2311.7544 -2498.0544 ENERGY: 278 20199.4577 19713.7760 5686.9122 183.6585 -334821.1005 22041.3360 0.0000 0.0000 44532.2540 -222463.7061 161.9961 -266995.9601 -222063.4130 161.9961 -3254.8156 -2593.7696 921491.4634 -3254.8156 -2593.7696 ENERGY: 279 21984.3648 19593.9431 5677.5176 184.5187 -335888.5801 22096.4200 0.0000 0.0000 43975.0881 -222376.7279 159.9693 -266351.8160 -222065.2023 159.9693 -4044.3211 -2682.8388 921491.4634 -4044.3211 -2682.8388 TIMING: 280 CPU: 133.404, 0.470831/step Wall: 133.404, 0.470831/step, 0.028773 hours remaining, 3223.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 22859.3229 19458.4366 5670.0026 185.3899 -336752.6632 22145.1355 0.0000 0.0000 44066.7340 -222367.6418 160.3027 -266434.3758 -222073.4246 160.3027 -4286.3892 -2748.0546 921491.4634 -4286.3892 -2748.0546 ENERGY: 281 22172.5959 19445.1182 5667.0588 186.2206 -337154.6803 22172.1193 0.0000 0.0000 45063.2423 -222448.3252 163.9277 -267511.5675 -222064.8517 163.9277 -3881.2950 -2782.5901 921491.4634 -3881.2950 -2782.5901 ENERGY: 282 20943.7899 19615.5378 5669.9796 186.8360 -336942.5034 22176.7655 0.0000 0.0000 45823.3369 -222526.2576 166.6927 -268349.5946 -222063.3315 166.6927 -2992.3271 -2779.3667 921491.4634 -2992.3271 -2779.3667 ENERGY: 283 20432.1062 19966.6614 5678.8137 187.1634 -336251.9201 22171.0649 0.0000 0.0000 45328.8520 -222487.2586 164.8939 -267816.1105 -222060.8458 164.8939 -2008.7736 -2748.2305 921491.4634 -2008.7736 -2748.2305 ENERGY: 284 20506.3999 20401.8821 5692.0830 187.1346 -335412.6302 22166.2911 0.0000 0.0000 44071.4481 -222387.3914 160.3198 -266458.8395 -222061.5540 160.3198 -1267.2791 -2712.3901 921491.4634 -1267.2791 -2712.3901 ENERGY: 285 20203.3288 20789.9629 5707.3565 186.7145 -334827.1968 22167.0167 0.0000 0.0000 43418.2630 -222354.5545 157.9437 -265772.8175 -222053.5967 157.9437 -1010.8438 -2700.0820 921491.4634 -1010.8438 -2700.0820 ENERGY: 286 19396.6311 20966.5622 5721.5031 185.8230 -334658.1150 22176.6864 0.0000 0.0000 43785.6880 -222425.2212 159.2803 -266210.9092 -222054.0582 159.2803 -1306.7502 -2717.2846 921491.4634 -1306.7502 -2717.2846 ENERGY: 287 19176.1192 20856.7823 5731.9346 184.4714 -334918.1481 22200.2911 0.0000 0.0000 44282.9435 -222485.6059 161.0892 -266768.5494 -222055.7253 161.0892 -2148.9613 -2753.3344 921491.4634 -2148.9613 -2753.3344 ENERGY: 288 20263.2088 20475.2851 5736.9557 182.7335 -335468.3148 22237.9039 0.0000 0.0000 44116.9902 -222455.2376 160.4855 -266572.2278 -222066.9053 160.4855 -3310.5879 -2790.1554 921491.4634 -3310.5879 -2790.1554 ENERGY: 289 21886.4833 19928.6978 5736.1905 180.7560 -336126.9122 22279.0691 0.0000 0.0000 43733.4512 -222382.2642 159.0903 -266115.7154 -222062.2724 159.0903 -4368.9814 -2809.8750 921491.4634 -4368.9814 -2809.8750 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 22615.9843 19325.5265 5730.3279 178.6973 -336571.4573 22308.2176 0.0000 0.0000 44027.4234 -222385.2803 160.1597 -266412.7037 -222063.4684 160.1597 -4815.3285 -2796.0390 921491.4634 -4815.3285 -2796.0390 ENERGY: 291 22115.7702 18802.2909 5721.4122 176.7646 -336554.3557 22315.5631 0.0000 0.0000 44963.0863 -222459.4683 163.5634 -267422.5547 -222063.1775 163.5634 -4450.6672 -2738.1108 921491.4634 -4450.6672 -2738.1108 ENERGY: 292 21262.5910 18472.4015 5712.2431 175.1751 -335987.2699 22302.8786 0.0000 0.0000 45560.3451 -222501.6355 165.7360 -268061.9806 -222072.5161 165.7360 -3435.4155 -2639.3511 921491.4634 -3435.4155 -2639.3511 ENERGY: 293 20783.4661 18411.7342 5705.7252 174.1484 -335092.9706 22279.1183 0.0000 0.0000 45283.4159 -222455.3625 164.7286 -267738.7783 -222061.5454 164.7286 -2166.7336 -2517.2544 921491.4634 -2166.7336 -2517.2544 ENERGY: 294 20398.6128 18589.6436 5703.5791 173.8101 -334179.1787 22254.0801 0.0000 0.0000 44662.2337 -222397.2193 162.4689 -267059.4529 -222058.8850 162.4689 -1006.6042 -2405.5592 921491.4634 -1006.6042 -2405.5592 ENERGY: 295 19706.6742 18924.3583 5706.2255 174.2141 -333602.5016 22236.6570 0.0000 0.0000 44449.5911 -222404.7814 161.6954 -266854.3725 -222057.5860 161.6954 -311.5567 -2335.1538 921491.4634 -311.5567 -2335.1538 ENERGY: 296 19122.8992 19301.4533 5712.5929 175.3095 -333576.4728 22236.1191 0.0000 0.0000 44573.6027 -222454.4960 162.1465 -267028.0987 -222067.3939 162.1465 -347.2084 -2322.9740 921491.4634 -347.2084 -2322.9740 ENERGY: 297 19439.7491 19641.8018 5720.7182 176.9777 -334148.9756 22258.2527 0.0000 0.0000 44466.2675 -222445.2087 161.7561 -266911.4762 -222050.8188 161.7561 -1189.5387 -2359.0875 921491.4634 -1189.5387 -2359.0875 ENERGY: 298 20578.5047 19886.6665 5727.8935 178.9488 -335137.5241 22299.1412 0.0000 0.0000 44067.5342 -222398.8351 160.3056 -266466.3694 -222053.6276 160.3056 -2519.0813 -2427.9309 921491.4634 -2519.0813 -2427.9309 ENERGY: 299 21598.9654 20050.9661 5731.9440 180.9390 -336266.8206 22346.0660 0.0000 0.0000 43977.6322 -222380.3079 159.9785 -266357.9400 -222056.3729 159.9785 -3820.1263 -2506.2687 921491.4634 -3820.1263 -2506.2687 LDB: ============= START OF LOAD BALANCING ============== 148.76 LDB: Largest compute 200 load 0.523029 is 1.1% of average load 45.796282 LDB: Average compute 0.064161 is 0.1% of average load 45.796282 LDB: TIME 148.762 LOAD: AVG 45.7963 MAX 47.1455 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3223.87 MB LDB: TIME 148.763 LOAD: AVG 45.7963 MAX 47.1455 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3223.87 MB LDB: TIME 148.776 LOAD: AVG 45.7963 MAX 46.3051 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3223.87 MB LDB: ============== END OF LOAD BALANCING =============== 148.777 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 148.778 Info: Initial time: 4 CPUs 0.471108 s/step 5.45263 days/ns 3223.87 MB memory TIMING: 300 CPU: 142.811, 0.470335/step Wall: 142.811, 0.470335/step, 0.0261297 hours remaining, 3223.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 21869.9881 20174.1890 5731.6694 182.6816 -337209.9033 22385.4782 0.0000 0.0000 44423.7996 -222442.0974 161.6016 -266865.8970 -222076.5870 161.6016 -4600.9408 -2563.6019 921491.4634 -4600.9408 -2563.6019 ENERGY: 301 21754.7698 20299.7853 5727.3852 184.0330 -337665.1003 22409.6628 0.0000 0.0000 44817.7466 -222471.7175 163.0346 -267289.4641 -222059.2469 163.0346 -4657.8463 -2584.2293 921491.4634 -4657.8463 -2584.2293 ENERGY: 302 21723.0648 20395.7908 5720.2599 184.8676 -337483.0155 22416.9294 0.0000 0.0000 44599.2669 -222442.8361 162.2399 -267042.1030 -222057.3400 162.2399 -3958.8649 -2554.2736 921491.4634 -3958.8649 -2554.2736 ENERGY: 303 21512.5328 20430.0802 5712.5286 185.2198 -336784.9553 22409.2050 0.0000 0.0000 44154.6909 -222380.6980 160.6226 -266535.3889 -222054.2089 160.6226 -2717.2719 -2487.9822 921491.4634 -2717.2719 -2487.9822 ENERGY: 304 20579.5056 20379.6045 5706.6112 185.2163 -335895.7346 22392.3089 0.0000 0.0000 44259.5532 -222392.9350 161.0041 -266652.4882 -222063.7237 161.0041 -1310.8211 -2411.5371 921491.4634 -1310.8211 -2411.5371 ENERGY: 305 19294.2488 20267.1926 5704.5649 185.0761 -335184.3678 22377.9877 0.0000 0.0000 44903.5551 -222451.7427 163.3468 -267355.2977 -222049.0630 163.3468 -285.4666 -2359.8439 921491.4634 -285.4666 -2359.8439 ENERGY: 306 18813.6234 20091.4461 5706.8791 184.8700 -334861.4715 22380.1171 0.0000 0.0000 45195.6068 -222488.9288 164.4092 -267684.5356 -222048.9454 164.4092 -34.4475 -2342.9901 921491.4634 -34.4475 -2342.9901 ENERGY: 307 19699.8292 19880.2870 5712.8835 184.6555 -334994.2780 22404.6080 0.0000 0.0000 44676.1361 -222435.8789 162.5195 -267112.0149 -222050.4564 162.5195 -686.7124 -2362.0196 921491.4634 -686.7124 -2362.0196 ENERGY: 308 21066.5788 19666.1167 5720.7563 184.4262 -335495.7178 22443.3091 0.0000 0.0000 44039.4393 -222375.0913 160.2034 -266414.5306 -222060.2283 160.2034 -1960.6041 -2406.6006 921491.4634 -1960.6041 -2406.6006 ENERGY: 309 21696.0233 19507.1878 5728.2464 184.2113 -336171.4697 22480.8021 0.0000 0.0000 44190.3408 -222384.6580 160.7523 -266574.9988 -222050.0297 160.7523 -3383.0055 -2467.8899 921491.4634 -3383.0055 -2467.8899 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 21508.7274 19421.0237 5732.7586 183.9063 -336693.8610 22505.8457 0.0000 0.0000 44871.0067 -222470.5926 163.2284 -267341.5993 -222052.4940 163.2284 -4424.6314 -2515.2223 921491.4634 -4424.6314 -2515.2223 ENERGY: 311 21459.6724 19421.2606 5732.5580 183.4896 -336798.7866 22515.0560 0.0000 0.0000 44986.9606 -222499.7894 163.6502 -267486.7500 -222053.3070 163.6502 -4795.7695 -2523.0993 921491.4634 -4795.7695 -2523.0993 ENERGY: 312 21894.2739 19475.0867 5727.0397 182.9545 -336390.8677 22507.7149 0.0000 0.0000 44171.5547 -222432.2432 160.6840 -266603.7979 -222064.5094 160.6840 -4390.5735 -2479.7746 921491.4634 -4390.5735 -2479.7746 ENERGY: 313 21935.6985 19529.7471 5717.1322 182.3602 -335633.4775 22483.0130 0.0000 0.0000 43439.9887 -222345.5378 158.0227 -265785.5266 -222050.9855 158.0227 -3324.4415 -2406.1159 921491.4634 -3324.4415 -2406.1159 ENERGY: 314 20774.0372 19507.1856 5704.6248 181.6523 -334801.1005 22445.5164 0.0000 0.0000 43813.5135 -222374.5706 159.3815 -266188.0842 -222048.2692 159.3815 -1862.2383 -2326.9766 921491.4634 -1862.2383 -2326.9766 ENERGY: 315 19161.1203 19408.2596 5692.2116 180.8666 -334233.4702 22410.8358 0.0000 0.0000 44907.4427 -222472.7337 163.3609 -267380.1764 -222046.1399 163.3609 -549.3942 -2270.2360 921491.4634 -549.3942 -2270.2360 ENERGY: 316 18669.4293 19303.6208 5682.5270 180.0732 -334172.3644 22398.3989 0.0000 0.0000 45428.4345 -222509.8806 165.2562 -267938.3152 -222062.0711 165.2562 64.5862 -2251.8059 921491.4634 64.5862 -2251.8059 ENERGY: 317 19739.5966 19309.4453 5677.5265 179.4130 -334705.9337 22416.0669 0.0000 0.0000 44959.2151 -222424.6703 163.5493 -267383.8854 -222046.6270 163.5493 -296.1488 -2282.4174 921491.4634 -296.1488 -2282.4174 ENERGY: 318 21109.3874 19471.3044 5677.4840 178.9393 -335675.6975 22454.1809 0.0000 0.0000 44425.4197 -222358.9818 161.6075 -266784.4016 -222048.7806 161.6075 -1378.4199 -2356.1402 921491.4634 -1378.4199 -2356.1402 ENERGY: 319 21567.4383 19787.0343 5681.4413 178.7485 -336801.6067 22496.5474 0.0000 0.0000 44691.1806 -222399.2163 162.5742 -267090.3969 -222051.9251 162.5742 -2725.8797 -2457.2025 921491.4634 -2725.8797 -2457.2025 TIMING: 320 CPU: 152.049, 0.461893/step Wall: 152.049, 0.461893/step, 0.0230946 hours remaining, 3223.867188 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 20196.2690 5687.3971 178.9168 -337738.1158 22532.5475 0.0000 0.0000 45250.4874 -222499.1145 164.6088 -267749.6018 -222076.2071 164.6088 -3895.6021 -2553.5002 921491.4634 -3895.6021 -2553.5002 ENERGY: 321 21615.1674 20628.0218 5693.0806 179.5146 -338181.7101 22557.3346 0.0000 0.0000 45018.7802 -222489.8110 163.7659 -267508.5912 -222064.2788 163.7659 -4609.2359 -2621.5362 921491.4634 -4609.2359 -2621.5362 ENERGY: 322 22179.0069 20957.0457 5696.1855 180.4970 -337965.9627 22565.0703 0.0000 0.0000 43989.5236 -222398.6337 160.0218 -266388.1573 -222063.6576 160.0218 -4596.8829 -2640.5012 921491.4634 -4596.8829 -2640.5012 ENERGY: 323 21976.7005 21085.8080 5695.4506 181.8003 -337194.0742 22550.8103 0.0000 0.0000 43361.4900 -222342.0146 157.7372 -265703.5046 -222061.4465 157.7372 -3808.3605 -2616.6943 921491.4634 -3808.3605 -2616.6943 ENERGY: 324 20558.5068 20952.0213 5690.8582 183.3007 -336170.3971 22520.5741 0.0000 0.0000 43857.2497 -222407.8864 159.5406 -266265.1361 -222068.7483 159.5406 -2506.6900 -2573.6930 921491.4634 -2506.6900 -2573.6930 ENERGY: 325 19096.1752 20584.7376 5683.7433 184.8441 -335297.0510 22494.0544 0.0000 0.0000 44763.3952 -222490.1011 162.8369 -267253.4962 -222060.9513 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 44971.8221 -222483.1643 163.5951 -267454.9863 -222059.6109 163.5951 -572.2141 -2503.0557 921491.4634 -572.2141 -2503.0557 ENERGY: 327 20020.7819 19506.2793 5669.7116 187.2139 -334851.2527 22513.0146 0.0000 0.0000 44550.7424 -222403.5090 162.0634 -266954.2514 -222059.8761 162.0634 -657.4990 -2506.5013 921491.4634 -657.4990 -2506.5013 ENERGY: 328 20934.1977 19092.0091 5666.7484 187.7399 -335303.4707 22549.7453 0.0000 0.0000 44493.2355 -222379.7948 161.8542 -266873.0303 -222061.7259 161.8542 -1393.2036 -2547.3517 921491.4634 -1393.2036 -2547.3517 ENERGY: 329 21066.6663 18910.0876 5668.0553 187.7546 -335996.4124 22586.9566 0.0000 0.0000 45124.3164 -222452.5755 164.1499 -267576.8919 -222059.3366 164.1499 -2499.2288 -2610.9951 921491.4634 -2499.2288 -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 -336566.3115 22617.7580 0.0000 0.0000 45495.0145 -222516.8957 165.4984 -268011.9102 -222062.1150 165.4984 -3602.9588 -2673.3211 921491.4634 -3602.9588 -2673.3211 ENERGY: 331 21864.6856 19091.0591 5680.9136 186.3262 -336735.1749 22637.2716 0.0000 0.0000 44806.2162 -222468.7028 162.9927 -267274.9190 -222063.3971 162.9927 -4373.7647 -2707.8810 921491.4634 -4373.7647 -2707.8810 ENERGY: 332 22513.8607 19292.8540 5689.3391 185.0893 -336383.5021 22636.4045 0.0000 0.0000 43697.6285 -222368.3261 158.9600 -266065.9546 -222061.8461 158.9600 -4514.5071 -2704.7030 921491.4634 -4514.5071 -2704.7030 ENERGY: 333 21854.9976 19482.7896 5696.6505 183.7309 -335681.4582 22608.9731 0.0000 0.0000 43501.2418 -222353.0748 158.2456 -265854.3166 -222052.0752 158.2456 -3943.3087 -2666.2161 921491.4634 -3943.3087 -2666.2161 ENERGY: 334 20023.4851 19603.2613 5701.0454 182.3864 -334880.5301 22564.8643 0.0000 0.0000 44357.3051 -222448.1825 161.3597 -266805.4876 -222049.6960 161.3597 -2855.3039 -2607.1876 921491.4634 -2855.3039 -2607.1876 ENERGY: 335 18726.9584 19647.0448 5701.6423 181.1975 -334325.9454 22528.7346 0.0000 0.0000 45026.6264 -222513.7414 163.7945 -267540.3678 -222047.5432 163.7945 -1753.1269 -2542.6964 921491.4634 -1753.1269 -2542.6964 ENERGY: 336 19127.9134 19639.0993 5698.6022 180.2744 -334271.7855 22519.6998 0.0000 0.0000 44649.6647 -222456.5317 162.4232 -267106.1964 -222055.6202 162.4232 -1093.5005 -2488.8702 921491.4634 -1093.5005 -2488.8702 ENERGY: 337 20420.1632 19649.7062 5693.3319 179.7347 -334824.3556 22536.4223 0.0000 0.0000 43995.5996 -222349.3977 160.0439 -266344.9974 -222040.1026 160.0439 -1064.7182 -2460.5859 921491.4634 -1064.7182 -2460.5859 ENERGY: 338 21007.5744 19722.4642 5687.5590 179.5437 -335808.8618 22564.1945 0.0000 0.0000 44285.9171 -222361.6090 161.1000 -266647.5260 -222041.5959 161.1000 -1500.9497 -2462.8575 921491.4634 -1500.9497 -2462.8575 ENERGY: 339 20742.6008 19892.4864 5683.2969 179.6501 -336924.5157 22593.0218 0.0000 0.0000 45359.3476 -222474.1121 165.0048 -267833.4597 -222043.8631 165.0048 -2199.9374 -2485.1214 921491.4634 -2199.9374 -2485.1214 TIMING: 340 CPU: 161.278, 0.461452/step Wall: 161.278, 0.461452/step, 0.020509 hours remaining, 3223.867188 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 20898.6066 20139.5372 5681.9995 179.9655 -337821.3676 22621.7137 0.0000 0.0000 45758.5725 -222540.9725 166.4571 -268299.5450 -222070.3953 166.4571 -2966.9707 -2503.9484 921491.4634 -2966.9707 -2503.9484 ENERGY: 341 22051.8626 20407.8963 5684.3134 180.4786 -338209.1660 22646.3199 0.0000 0.0000 44797.5816 -222440.7137 162.9613 -267238.2953 -222054.5347 162.9613 -3585.3813 -2498.5442 921491.4634 -3585.3813 -2498.5442 ENERGY: 342 22895.9214 20582.1011 5689.2419 181.0293 -337942.4469 22653.2572 0.0000 0.0000 43612.4986 -222328.3975 158.6503 -265940.8961 -222054.3601 158.6503 -3711.7547 -2460.9855 921491.4634 -3711.7547 -2460.9855 ENERGY: 343 21993.5595 20596.8906 5695.1198 181.5548 -337132.3414 22633.1273 0.0000 0.0000 43686.5572 -222345.5322 158.9197 -266032.0893 -222053.2448 158.9197 -3217.8264 -2399.3475 921491.4634 -3217.8264 -2399.3475 ENERGY: 344 19898.5080 20447.2066 5699.9573 182.0106 -336095.2674 22596.5929 0.0000 0.0000 44790.9361 -222480.0559 162.9371 -267270.9920 -222071.3578 162.9371 -2338.1161 -2329.7492 921491.4634 -2338.1161 -2329.7492 ENERGY: 345 18694.7358 20199.0881 5702.3270 182.4513 -335224.1272 22568.7537 0.0000 0.0000 45351.4658 -222525.3055 164.9762 -267876.7713 -222058.0555 164.9762 -1576.2390 -2261.7960 921491.4634 -1576.2390 -2261.7960 ENERGY: 346 19350.9889 19892.9541 5701.0894 182.7368 -334783.0719 22565.1337 0.0000 0.0000 44652.5017 -222437.6673 162.4335 -267090.1690 -222056.8256 162.4335 -1239.3021 -2211.7781 921491.4634 -1239.3021 -2211.7781 ENERGY: 347 20669.8294 19583.9409 5696.3949 182.8447 -334881.4384 22581.1982 0.0000 0.0000 43831.1327 -222336.0975 159.4456 -266167.2302 -222056.9474 159.4456 -1358.8145 -2194.9212 921491.4634 -1358.8145 -2194.9212 ENERGY: 348 21062.2470 19315.9902 5689.3479 182.7918 -335425.6667 22604.2201 0.0000 0.0000 44195.9876 -222375.0821 160.7729 -266571.0697 -222064.0949 160.7729 -1766.2765 -2218.9157 921491.4634 -1766.2765 -2218.9157 ENERGY: 349 20718.9513 19143.3231 5681.9007 182.6959 -336197.3783 22630.4375 0.0000 0.0000 45349.6295 -222490.4401 164.9695 -267840.0696 -222056.3110 164.9695 -2336.6406 -2270.6249 921491.4634 -2336.6406 -2270.6249 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 21009.3450 19066.8676 5675.7227 182.5405 -336836.8357 22661.9755 0.0000 0.0000 45710.0736 -222530.3107 166.2807 -268240.3843 -222058.0878 166.2807 -2896.5508 -2326.8867 921491.4634 -2896.5508 -2326.8867 ENERGY: 351 22235.3179 19085.8716 5672.3994 182.3761 -337072.3450 22693.2958 0.0000 0.0000 44770.4137 -222432.6705 162.8625 -267203.0842 -222058.6357 162.8625 -3254.0186 -2369.0508 921491.4634 -3254.0186 -2369.0508 ENERGY: 352 22912.9249 19180.1284 5672.7329 182.2243 -336794.7862 22708.6920 0.0000 0.0000 43795.3993 -222342.6844 159.3156 -266138.0836 -222059.3900 159.3156 -3190.0137 -2394.0290 921491.4634 -3190.0137 -2394.0290 ENERGY: 353 21825.9775 19344.0939 5676.6445 182.1014 -336147.6556 22699.4233 0.0000 0.0000 44043.1857 -222376.2293 160.2170 -266419.4150 -222047.6764 160.2170 -2709.1543 -2407.4664 921491.4634 -2709.1543 -2407.4664 ENERGY: 354 19814.0381 19544.5093 5682.7360 181.9868 -335375.1830 22676.8666 0.0000 0.0000 44983.0759 -222491.9701 163.6361 -267475.0460 -222046.2244 163.6361 -2040.9900 -2415.4742 921491.4634 -2040.9900 -2415.4742 ENERGY: 355 18879.8418 19773.7510 5689.2466 181.9196 -334823.9963 22664.4420 0.0000 0.0000 45120.2680 -222514.5273 164.1351 -267634.7953 -222044.8384 164.1351 -1600.3170 -2424.6827 921491.4634 -1600.3170 -2424.6827 ENERGY: 356 19622.4371 20015.8111 5694.4280 181.9402 -334758.7695 22674.4079 0.0000 0.0000 44153.0886 -222416.6565 160.6168 -266569.7452 -222053.0962 160.6168 -1622.0263 -2446.8265 921491.4634 -1622.0263 -2446.8265 ENERGY: 357 20687.2712 20255.1056 5697.1708 182.0215 -335288.0647 22700.2948 0.0000 0.0000 43438.0178 -222328.1831 158.0156 -265766.2009 -222042.2330 158.0156 -2061.3606 -2486.6662 921491.4634 -2061.3606 -2486.6662 ENERGY: 358 20785.4065 20424.8430 5696.9833 182.1295 -336225.9479 22730.2418 0.0000 0.0000 44019.5823 -222386.7616 160.1311 -266406.3439 -222043.9945 160.1311 -2636.8579 -2541.3592 921491.4634 -2636.8579 -2541.3592 ENERGY: 359 20493.6440 20484.4985 5694.4424 182.1894 -337270.5928 22762.0667 0.0000 0.0000 45152.8978 -222500.8540 164.2538 -267653.7518 -222046.1002 164.2538 -3161.2175 -2593.4281 921491.4634 -3161.2175 -2593.4281 TIMING: 360 CPU: 170.502, 0.461217/step Wall: 170.502, 0.461217/step, 0.0179362 hours remaining, 3223.867188 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 21112.5810 20418.0334 5690.9152 182.1442 -338077.5505 22797.1676 0.0000 0.0000 45362.4568 -222514.2523 165.0162 -267876.7091 -222065.3875 165.0162 -3505.9502 -2622.8572 921491.4634 -3505.9502 -2622.8572 ENERGY: 361 22462.8274 20259.6926 5688.3191 181.9496 -338397.1522 22827.2219 0.0000 0.0000 44580.8520 -222396.2896 162.1729 -266977.1416 -222052.4539 162.1729 -3542.5441 -2618.5019 921491.4634 -3542.5441 -2618.5019 ENERGY: 362 22808.6003 20031.2789 5688.3204 181.6678 -338079.7609 22835.7525 0.0000 0.0000 44200.9551 -222333.1860 160.7909 -266534.1411 -222051.2755 160.7909 -3087.0696 -2583.1906 921491.4634 -3087.0696 -2583.1906 ENERGY: 363 21303.6022 19794.1186 5692.1162 181.3427 -337235.0086 22818.0651 0.0000 0.0000 45033.6626 -222412.1013 163.8201 -267445.7639 -222049.5298 163.8201 -2242.6820 -2529.7064 921491.4634 -2242.6820 -2529.7064 ENERGY: 364 19323.8976 19612.6012 5699.8913 181.0103 -336175.1996 22790.5192 0.0000 0.0000 46034.3489 -222532.9311 167.4603 -268567.2800 -222068.5917 167.4603 -1420.0426 -2476.3756 921491.4634 -1420.0426 -2476.3756 ENERGY: 365 18830.5839 19548.3418 5710.7558 180.6856 -335316.0965 22775.7829 0.0000 0.0000 45760.0888 -222509.8576 166.4626 -268269.9464 -222057.4401 166.4626 -1100.2607 -2433.4822 921491.4634 -1100.2607 -2433.4822 ENERGY: 366 19854.2637 19578.5646 5722.5902 180.3919 -334923.1924 22780.3501 0.0000 0.0000 44422.2471 -222384.7847 161.5959 -266807.0319 -222057.2776 161.5959 -1392.6926 -2417.6863 921491.4634 -1392.6926 -2417.6863 ENERGY: 367 20741.0596 19662.8833 5732.9484 180.1165 -335098.3152 22794.3493 0.0000 0.0000 43662.6183 -222324.3399 158.8326 -265986.9582 -222058.3712 158.8326 -2104.1273 -2437.9268 921491.4634 -2104.1273 -2437.9268 ENERGY: 368 20561.5937 19748.2119 5739.6691 179.8275 -335728.0870 22808.6651 0.0000 0.0000 44272.8405 -222417.2792 161.0524 -266690.1198 -222068.2911 161.0524 -2928.4884 -2487.3069 921491.4634 -2928.4884 -2487.3069 ENERGY: 369 20346.9677 19812.6205 5741.6369 179.5048 -336580.3305 22825.3358 0.0000 0.0000 45155.6308 -222518.6339 164.2638 -267674.2647 -222061.1000 164.2638 -3666.9889 -2542.4573 921491.4634 -3666.9889 -2542.4573 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 21302.3705 19815.7282 5738.6028 179.1429 -337296.0552 22846.3049 0.0000 0.0000 44920.4944 -222493.4115 163.4084 -267413.9059 -222062.2625 163.4084 -4081.4434 -2576.8189 921491.4634 -4081.4434 -2576.8189 ENERGY: 371 22799.2772 19758.4807 5731.5881 178.8004 -337606.4368 22861.3510 0.0000 0.0000 43904.8962 -222372.0433 159.7139 -266276.9394 -222061.9338 159.7139 -3956.1478 -2578.2816 921491.4634 -3956.1478 -2578.2816 ENERGY: 372 22964.3599 19665.2849 5722.4283 178.5955 -337391.7870 22854.0836 0.0000 0.0000 43672.6555 -222334.3793 158.8691 -266007.0348 -222060.3196 158.8691 -3189.3382 -2552.6173 921491.4634 -3189.3382 -2552.6173 ENERGY: 373 21253.1599 19603.3416 5713.4759 178.7080 -336784.3114 22822.4880 0.0000 0.0000 44782.9950 -222430.1429 162.9082 -267213.1380 -222050.3115 162.9082 -2037.0650 -2511.6656 921491.4634 -2037.0650 -2511.6656 ENERGY: 374 19285.9366 19613.0719 5706.5680 179.1985 -336019.1233 22785.5047 0.0000 0.0000 45912.3280 -222536.5156 167.0164 -268448.8436 -222048.2691 167.0164 -983.4307 -2469.0310 921491.4634 -983.4307 -2469.0310 ENERGY: 375 18893.7028 19735.2393 5703.0316 180.0533 -335443.7683 22766.6832 0.0000 0.0000 45660.9720 -222504.0862 166.1021 -268165.0582 -222047.0944 166.1021 -539.4861 -2439.8661 921491.4634 -539.4861 -2439.8661 ENERGY: 376 19884.0272 19962.1763 5703.2010 181.1433 -335321.8628 22772.8700 0.0000 0.0000 44434.3274 -222384.1176 161.6399 -266818.4450 -222050.5530 161.6399 -874.6222 -2439.6903 921491.4634 -874.6222 -2439.6903 ENERGY: 377 20646.4608 20251.1592 5706.5521 182.3249 -335763.5797 22794.3772 0.0000 0.0000 43848.2751 -222334.4303 159.5080 -266182.7055 -222041.4014 159.5080 -1819.5857 -2472.4986 921491.4634 -1819.5857 -2472.4986 ENERGY: 378 20473.8099 20495.6594 5711.4639 183.2952 -336584.2274 22821.5835 0.0000 0.0000 44474.7533 -222423.6622 161.7869 -266898.4155 -222044.3968 161.7869 -2972.9872 -2523.3499 921491.4634 -2972.9872 -2523.3499 ENERGY: 379 20419.4575 20623.8790 5716.2160 183.8420 -337495.6091 22854.5151 0.0000 0.0000 45185.6411 -222512.0583 164.3729 -267697.6995 -222047.0130 164.3729 -3997.4170 -2563.3072 921491.4634 -3997.4170 -2563.3072 TIMING: 380 CPU: 179.721, 0.460923/step Wall: 179.721, 0.460923/step, 0.0153641 hours remaining, 3223.867188 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 20605.4119 5719.3306 183.8284 -338176.3450 22892.6528 0.0000 0.0000 44833.7900 -222483.2184 163.0930 -267317.0083 -222063.6482 163.0930 -4580.2702 -2564.2103 921491.4634 -4580.2702 -2564.2103 ENERGY: 381 22824.3127 20467.0309 5720.1164 183.2929 -338395.2409 22923.6568 0.0000 0.0000 43906.3002 -222370.5311 159.7191 -266276.8313 -222053.0349 159.7191 -4470.7197 -2514.6123 921491.4634 -4470.7197 -2514.6123 ENERGY: 382 22844.1905 20220.4984 5718.3197 182.2157 -338010.6531 22930.5471 0.0000 0.0000 43766.5295 -222348.3522 159.2106 -266114.8817 -222051.0365 159.2106 -3524.7151 -2418.5490 921491.4634 -3524.7151 -2418.5490 ENERGY: 383 21263.6994 19910.9245 5714.6670 180.7420 -337128.0225 22911.2843 0.0000 0.0000 44707.9441 -222438.7614 162.6352 -267146.7054 -222048.1882 162.6352 -2023.0806 -2294.0134 921491.4634 -2023.0806 -2294.0134 ENERGY: 384 19625.4113 19596.0352 5710.5349 179.0647 -336052.0482 22884.2532 0.0000 0.0000 45539.1829 -222517.5659 165.6590 -268056.7488 -222062.0926 165.6590 -569.2381 -2166.9358 921491.4634 -569.2381 -2166.9358 ENERGY: 385 19327.8181 19356.8911 5707.7751 177.4354 -335210.6396 22871.6141 0.0000 0.0000 45299.7167 -222469.3890 164.7879 -267769.1057 -222051.0994 164.7879 215.3513 -2064.3637 921491.4634 215.3513 -2064.3637 ENERGY: 386 19981.2273 19220.9464 5707.6637 175.9385 -334865.1812 22880.7955 0.0000 0.0000 44519.8581 -222378.7516 161.9510 -266898.6098 -222051.0438 161.9510 122.6668 -2011.2428 921491.4634 122.6668 -2011.2428 ENERGY: 387 20367.2860 19202.4844 5710.9354 174.6759 -335109.8720 22905.2741 0.0000 0.0000 44377.1811 -222372.0350 161.4320 -266749.2161 -222053.0051 161.4320 -738.9585 -2019.1689 921491.4634 -738.9585 -2019.1689 ENERGY: 388 20282.3986 19280.0167 5717.2934 173.7038 -335824.1510 22938.2897 0.0000 0.0000 44972.7757 -222459.6729 163.5986 -267432.4486 -222067.4816 163.5986 -2063.8553 -2076.2821 921491.4634 -2063.8553 -2076.2821 ENERGY: 389 20685.9712 19431.2564 5725.6291 173.0778 -336772.2795 22978.5917 0.0000 0.0000 45279.3791 -222498.3744 164.7139 -267777.7535 -222059.2963 164.7139 -3501.7338 -2158.1992 921491.4634 -3501.7338 -2158.1992 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 21929.5050 19598.7448 5733.9032 172.7580 -337596.2505 23021.3359 0.0000 0.0000 44698.9836 -222441.0200 162.6026 -267140.0036 -222061.4793 162.6026 -4540.4922 -2229.7774 921491.4634 -4540.4922 -2229.7774 ENERGY: 391 22937.3144 19764.3495 5740.3107 172.7562 -338017.7271 23051.7296 0.0000 0.0000 43987.0070 -222364.2596 160.0126 -266351.2665 -222061.6919 160.0126 -4746.5206 -2270.9348 921491.4634 -4746.5206 -2270.9348 ENERGY: 392 22488.0361 19924.0529 5743.6080 173.0775 -337898.4682 23055.0069 0.0000 0.0000 44125.3365 -222389.3502 160.5158 -266514.6868 -222067.3166 160.5158 -3965.0288 -2276.9602 921491.4634 -3965.0288 -2276.9602 ENERGY: 393 20924.3597 20087.8869 5743.5041 173.6901 -337346.1123 23032.5722 0.0000 0.0000 44913.3816 -222470.7177 163.3825 -267384.0993 -222058.1708 163.3825 -2525.7428 -2257.0110 921491.4634 -2525.7428 -2257.0110 ENERGY: 394 19713.0845 20210.4904 5740.1181 174.4904 -336587.4362 23002.1139 0.0000 0.0000 45247.1171 -222500.0218 164.5966 -267747.1389 -222054.8626 164.5966 -988.4120 -2227.7233 921491.4634 -988.4120 -2227.7233 ENERGY: 395 19644.4018 20265.5070 5734.3763 175.3161 -335972.1477 22982.1015 0.0000 0.0000 44739.8936 -222430.5513 162.7514 -267170.4449 -222052.2371 162.7514 57.9319 -2215.1748 921491.4634 57.9319 -2215.1748 ENERGY: 396 20000.9210 20248.4508 5727.6303 175.9620 -335765.9666 22978.8833 0.0000 0.0000 44270.3049 -222363.8143 161.0432 -266634.1192 -222050.8950 161.0432 285.8962 -2246.0850 921491.4634 285.8962 -2246.0850 ENERGY: 397 19906.7783 20200.7712 5721.4919 176.2273 -336102.8171 22990.0369 0.0000 0.0000 44712.8673 -222394.6442 162.6531 -267107.5115 -222042.6600 162.6531 -376.0863 -2327.2103 921491.4634 -376.0863 -2327.2103 ENERGY: 398 19692.8114 20133.3592 5716.9814 176.0456 -336812.3373 23014.0579 0.0000 0.0000 45592.7322 -222486.3497 165.8538 -268079.0819 -222045.7223 165.8538 -1710.2237 -2443.6967 921491.4634 -1710.2237 -2443.6967 ENERGY: 399 20395.5105 20061.2890 5714.6367 175.4775 -337634.0278 23050.4580 0.0000 0.0000 45731.2029 -222505.4532 166.3575 -268236.6561 -222049.1604 166.3575 -3349.4392 -2564.3621 921491.4634 -3349.4392 -2564.3621 LDB: ============= START OF LOAD BALANCING ============== 194.906 LDB: Largest compute 230 load 0.526164 is 1.2% of average load 45.744759 LDB: Average compute 0.064057 is 0.1% of average load 45.744759 LDB: TIME 194.908 LOAD: AVG 45.7448 MAX 46.128 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3223.87 MB LDB: TIME 194.909 LOAD: AVG 45.7448 MAX 46.128 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3223.87 MB LDB: TIME 194.909 LOAD: AVG 45.7448 MAX 46.128 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3223.87 MB LDB: ============== END OF LOAD BALANCING =============== 194.909 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 194.91 Info: Benchmark time: 4 CPUs 0.461232 s/step 5.33834 days/ns 3223.87 MB memory TIMING: 400 CPU: 188.938, 0.460881/step Wall: 188.938, 0.460881/step, 0.0128023 hours remaining, 3223.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 21983.9555 19981.4880 5714.2278 174.7229 -338264.6719 23090.3521 0.0000 0.0000 44890.2685 -222429.6571 163.2985 -267319.9256 -222060.6831 163.2985 -4748.6078 -2656.9999 921491.4634 -4748.6078 -2656.9999 ENERGY: 401 23053.7072 19909.1474 5715.0562 174.0724 -338477.1014 23114.9559 0.0000 0.0000 44157.6680 -222352.4943 160.6335 -266510.1623 -222050.1990 160.6335 -5384.8816 -2700.1795 921491.4634 -5384.8816 -2700.1795 ENERGY: 402 22444.0481 19835.9105 5715.8942 173.8391 -338107.6278 23109.6370 0.0000 0.0000 44436.8099 -222391.4890 161.6489 -266828.2989 -222049.2226 161.6489 -4939.3797 -2681.7026 921491.4634 -4939.3797 -2681.7026 ENERGY: 403 20784.9696 19778.4824 5715.7218 174.2695 -337239.9775 23077.8394 0.0000 0.0000 45225.5964 -222483.0984 164.5183 -267708.6948 -222046.6854 164.5183 -3613.5981 -2605.7430 921491.4634 -3613.5981 -2605.7430 ENERGY: 404 19687.5954 19735.4025 5713.8114 175.5084 -336169.1132 23038.2892 0.0000 0.0000 45313.8395 -222504.6669 164.8393 -267818.5064 -222060.2371 164.8393 -1967.0751 -2494.0441 921491.4634 -1967.0751 -2494.0441 ENERGY: 405 19798.8802 19696.7721 5710.0281 177.6162 -335317.9339 23008.3939 0.0000 0.0000 44511.4437 -222414.7998 161.9204 -266926.2435 -222047.5589 161.9204 -627.4752 -2380.7865 921491.4634 -627.4752 -2380.7865 ENERGY: 406 20210.3504 19614.0439 5704.4965 180.4779 -334953.8227 22994.4754 0.0000 0.0000 43902.7665 -222347.2121 159.7062 -266249.9786 -222046.2404 159.7062 66.0350 -2300.4798 921491.4634 66.0350 -2300.4798 ENERGY: 407 20044.4888 19493.9061 5698.1032 183.8794 -335181.5222 22996.8152 0.0000 0.0000 44376.0636 -222388.2659 161.4279 -266764.3296 -222047.0770 161.4279 -41.3221 -2272.9972 921491.4634 -41.3221 -2272.9972 ENERGY: 408 19735.8469 19387.6641 5692.2152 187.5226 -335902.8209 23017.8164 0.0000 0.0000 45394.4123 -222487.3434 165.1324 -267881.7557 -222063.5314 165.1324 -920.8282 -2294.1559 921491.4634 -920.8282 -2294.1559 ENERGY: 409 20350.1185 19376.4605 5688.4775 191.1593 -336896.6838 23057.9913 0.0000 0.0000 45733.6061 -222498.8706 166.3663 -268232.4766 -222051.6706 166.3663 -2367.4921 -2346.9328 921491.4634 -2367.4921 -2346.9328 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 21850.5209 19470.1801 5687.6649 194.4179 -337813.1838 23106.2020 0.0000 0.0000 45077.0717 -222427.1262 163.9780 -267504.1979 -222054.6429 163.9780 -3838.6213 -2402.0243 921491.4634 -3838.6213 -2402.0243 ENERGY: 411 22931.8001 19651.0976 5689.8741 197.0388 -338354.2239 23140.9037 0.0000 0.0000 44380.5349 -222362.9748 161.4442 -266743.5097 -222056.2116 161.4442 -4745.1593 -2436.8804 921491.4634 -4745.1593 -2436.8804 ENERGY: 412 22535.8951 19878.8221 5694.3233 198.8205 -338356.4969 23146.2927 0.0000 0.0000 44499.5087 -222402.8344 161.8770 -266902.3431 -222068.4600 161.8770 -4717.2142 -2436.3030 921491.4634 -4717.2142 -2436.3030 ENERGY: 413 21130.1418 20138.5249 5699.9334 199.7191 -337872.5316 23125.1107 0.0000 0.0000 45113.2145 -222465.8871 164.1095 -267579.1016 -222055.3455 164.1095 -3850.6273 -2398.9551 921491.4634 -3850.6273 -2398.9551 ENERGY: 414 19987.3858 20381.5507 5705.1135 199.5118 -337122.7795 23094.4549 0.0000 0.0000 45271.6530 -222483.1099 164.6858 -267754.7629 -222052.1625 164.6858 -2501.3246 -2333.9466 921491.4634 -2501.3246 -2333.9466 ENERGY: 415 19745.2667 20572.1259 5708.7452 198.1487 -336456.1970 23071.1983 0.0000 0.0000 44733.2276 -222427.4846 162.7272 -267160.7122 -222049.0348 162.7272 -1174.6456 -2266.5618 921491.4634 -1174.6456 -2266.5618 ENERGY: 416 19942.3170 20661.9895 5710.0857 195.6954 -336157.5857 23063.1707 0.0000 0.0000 44200.2852 -222384.0422 160.7885 -266584.3274 -222052.9645 160.7885 -282.7616 -2224.6899 921491.4634 -282.7616 -2224.6899 ENERGY: 417 20031.3749 20631.3208 5709.0494 192.4696 -336373.1070 23072.1091 0.0000 0.0000 44338.4622 -222398.3210 161.2911 -266736.7832 -222044.6994 161.2911 -112.4555 -2227.1702 921491.4634 -112.4555 -2227.1702 ENERGY: 418 20154.6646 20457.0907 5705.5847 188.6536 -336970.7861 23098.6719 0.0000 0.0000 44915.1425 -222450.9779 163.3889 -267366.1204 -222046.7094 163.3889 -671.8547 -2269.9923 921491.4634 -671.8547 -2269.9923 ENERGY: 419 20790.7629 20185.5521 5700.4810 184.6055 -337717.8749 23139.8017 0.0000 0.0000 45250.3103 -222466.3614 164.6082 -267716.6717 -222049.5951 164.6082 -1783.9422 -2336.6466 921491.4634 -1783.9422 -2336.6466 TIMING: 420 CPU: 198.131, 0.459641/step Wall: 198.131, 0.459641/step, 0.0102142 hours remaining, 3223.867188 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 19887.3909 5695.0415 180.6770 -338321.5503 23183.0568 0.0000 0.0000 45121.9778 -222440.5306 164.1414 -267562.5084 -222061.1149 164.1414 -3051.6030 -2402.9275 921491.4634 -3051.6030 -2402.9275 ENERGY: 421 22491.6105 19639.6134 5690.9238 177.2518 -338550.3527 23210.1378 0.0000 0.0000 44931.8961 -222408.9194 163.4499 -267340.8155 -222052.6020 163.4499 -4041.3727 -2452.8637 921491.4634 -4041.3727 -2452.8637 ENERGY: 422 22275.7614 19449.5348 5688.9976 174.4058 -338225.0308 23208.5470 0.0000 0.0000 45004.7083 -222423.0759 163.7148 -267427.7842 -222052.8451 163.7148 -4363.1153 -2465.6374 921491.4634 -4363.1153 -2465.6374 ENERGY: 423 21418.8986 19324.4272 5689.6736 172.2146 -337416.8951 23180.6035 0.0000 0.0000 45183.9713 -222447.1065 164.3669 -267631.0777 -222051.5234 164.3669 -3955.8309 -2434.9307 921491.4634 -3955.8309 -2434.9307 ENERGY: 424 20531.3310 19270.7815 5692.6542 170.6563 -336406.2763 23140.4641 0.0000 0.0000 45151.0457 -222449.3435 164.2471 -267600.3892 -222060.4131 164.2471 -3030.1611 -2370.2035 921491.4634 -3030.1611 -2370.2035 ENERGY: 425 19942.3361 19314.5607 5697.3263 169.6877 -335607.5206 23103.7916 0.0000 0.0000 44956.0481 -222423.7701 163.5377 -267379.8182 -222050.7967 163.5377 -1980.9655 -2297.0091 921491.4634 -1980.9655 -2297.0091 ENERGY: 426 19603.3348 19432.3069 5702.4947 169.0990 -335270.6877 23080.2888 0.0000 0.0000 44862.7384 -222420.4250 163.1983 -267283.1635 -222049.1093 163.1983 -1125.8052 -2237.7216 921491.4634 -1125.8052 -2237.7216 ENERGY: 427 19598.5317 19595.2898 5707.1504 168.7509 -335498.4320 23074.5003 0.0000 0.0000 44915.2775 -222438.9314 163.3894 -267354.2089 -222048.7342 163.3894 -741.9010 -2207.6356 921491.4634 -741.9010 -2207.6356 ENERGY: 428 20140.4228 19760.4171 5710.4628 168.5259 -336199.9851 23087.7673 0.0000 0.0000 44884.2594 -222448.1298 163.2766 -267332.3892 -222058.0551 163.2766 -935.5732 -2206.9585 921491.4634 -935.5732 -2206.9585 ENERGY: 429 21147.3675 19912.0620 5712.1358 168.3557 -337181.5904 23116.4517 0.0000 0.0000 44706.5243 -222418.6935 162.6300 -267125.2178 -222045.4882 162.6300 -1630.8085 -2233.4562 921491.4634 -1630.8085 -2233.4562 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 22013.9871 20024.3739 5712.1700 168.1897 -338096.9202 23149.4489 0.0000 0.0000 44626.3098 -222402.4408 162.3382 -267028.7506 -222047.3916 162.3382 -2472.2456 -2268.0466 921491.4634 -2472.2456 -2268.0466 ENERGY: 431 22204.1021 20111.4155 5711.2600 168.0704 -338644.7642 23172.3801 0.0000 0.0000 44858.4628 -222419.0733 163.1828 -267277.5362 -222048.7170 163.1828 -3116.2806 -2293.5592 921491.4634 -3116.2806 -2293.5592 ENERGY: 432 21768.3704 20188.6726 5710.3547 168.1086 -338651.2100 23176.0842 0.0000 0.0000 45177.9908 -222461.6288 164.3451 -267639.6195 -222065.9061 164.3451 -3350.2743 -2296.1499 921491.4634 -3350.2743 -2296.1499 ENERGY: 433 21200.9072 20275.9665 5710.3763 168.4633 -338164.0636 23162.2907 0.0000 0.0000 45192.9282 -222453.1314 164.3995 -267646.0596 -222052.5985 164.3995 -3187.3735 -2272.1277 921491.4634 -3187.3735 -2272.1277 ENERGY: 434 20730.3412 20338.1500 5711.6061 169.3247 -337394.2702 23140.7732 0.0000 0.0000 44883.0996 -222420.9754 163.2724 -267304.0751 -222051.1465 163.2724 -2694.3110 -2227.7886 921491.4634 -2694.3110 -2227.7886 ENERGY: 435 20235.2201 20362.4015 5714.0003 170.8455 -336680.6553 23123.4094 0.0000 0.0000 44675.9839 -222398.7947 162.5190 -267074.7786 -222049.5891 162.5190 -2061.3584 -2179.8952 921491.4634 -2061.3584 -2179.8952 ENERGY: 436 19670.9242 20349.9981 5717.2345 173.0864 -336303.8809 23119.9075 0.0000 0.0000 44847.0983 -222425.6318 163.1414 -267272.7301 -222059.6960 163.1414 -1520.6599 -2145.1617 921491.4634 -1520.6599 -2145.1617 ENERGY: 437 19434.5516 20329.5091 5720.9894 175.9827 -336411.9782 23136.3865 0.0000 0.0000 45159.2687 -222455.2902 164.2770 -267614.5589 -222050.7504 164.2770 -1319.1169 -2134.4849 921491.4634 -1319.1169 -2134.4849 ENERGY: 438 19935.1532 20278.6095 5724.6884 179.3849 -336899.4573 23173.5517 0.0000 0.0000 45148.1323 -222459.9374 164.2365 -267608.0698 -222051.5669 164.2365 -1493.0941 -2145.0881 921491.4634 -1493.0941 -2145.0881 ENERGY: 439 21052.7406 20184.4296 5727.7929 183.0561 -337561.7716 23224.7480 0.0000 0.0000 44760.8211 -222428.1834 162.8276 -267189.0044 -222052.7966 162.8276 -1936.1988 -2169.8747 921491.4634 -1936.1988 -2169.8747 TIMING: 440 CPU: 207.316, 0.459227/step Wall: 207.316, 0.459227/step, 0.00765379 hours remaining, 3223.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 22071.5682 20036.2372 5729.7527 186.7202 -338123.1805 23276.2484 0.0000 0.0000 44417.5458 -222405.1081 161.5788 -266822.6539 -222059.4774 161.5788 -2408.4612 -2197.9671 921491.4634 -2408.4612 -2197.9671 ENERGY: 441 22355.5485 19860.0410 5730.3488 190.1146 -338361.1715 23313.2044 0.0000 0.0000 44502.6963 -222409.2180 161.8886 -266911.9143 -222050.0861 161.8886 -2716.1028 -2221.5314 921491.4634 -2716.1028 -2221.5314 ENERGY: 442 21853.6118 19664.5350 5729.4854 192.9412 -338090.1534 23327.1567 0.0000 0.0000 44880.6318 -222441.7915 163.2634 -267322.4233 -222049.7757 163.2634 -2710.5577 -2229.0696 921491.4634 -2710.5577 -2229.0696 ENERGY: 443 21064.3317 19487.0723 5727.6165 194.9329 -337369.3152 23320.0157 0.0000 0.0000 45118.1105 -222457.2356 164.1273 -267575.3461 -222048.5997 164.1273 -2448.1649 -2220.3531 921491.4634 -2448.1649 -2220.3531 ENERGY: 444 20449.3364 19357.2689 5725.4095 195.8735 -336464.1927 23301.5276 0.0000 0.0000 44987.7175 -222447.0592 163.6530 -267434.7767 -222057.9802 163.6530 -2090.2102 -2206.4401 921491.4634 -2090.2102 -2206.4401 ENERGY: 445 20125.5608 19307.2516 5723.6513 195.6942 -335759.3918 23283.8139 0.0000 0.0000 44708.7154 -222414.7046 162.6380 -267123.4199 -222046.5432 162.6380 -1846.9628 -2201.6927 921491.4634 -1846.9628 -2201.6927 ENERGY: 446 19947.6805 19324.9004 5722.5430 194.3235 -335494.5712 23276.0452 0.0000 0.0000 44620.2944 -222408.7843 162.3164 -267029.0787 -222046.1624 162.3164 -1800.7520 -2216.7295 921491.4634 -1800.7520 -2216.7295 ENERGY: 447 19914.2848 19416.0208 5722.2107 191.8641 -335769.4403 23282.7459 0.0000 0.0000 44816.5085 -222425.8054 163.0301 -267242.3139 -222046.8347 163.0301 -1993.3113 -2253.0604 921491.4634 -1993.3113 -2253.0604 ENERGY: 448 20187.5921 19583.6798 5722.5765 188.5554 -336503.1799 23303.8906 0.0000 0.0000 45065.6670 -222451.2186 163.9365 -267516.8856 -222059.3481 163.9365 -2372.1877 -2303.7898 921491.4634 -2372.1877 -2303.7898 ENERGY: 449 20877.4059 19832.6984 5723.5713 184.8596 -337500.9070 23334.5925 0.0000 0.0000 45101.1673 -222446.6119 164.0657 -267547.7793 -222047.7100 164.0657 -2827.1080 -2356.1406 921491.4634 -2827.1080 -2356.1406 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 20108.1298 5724.4776 181.0897 -338419.3247 23364.6246 0.0000 0.0000 44854.3091 -222432.2087 163.1676 -267286.5178 -222048.7861 163.1676 -3116.6755 -2394.3895 921491.4634 -3116.6755 -2394.3895 ENERGY: 451 22355.5901 20357.7254 5724.7144 177.6517 -338952.0906 23381.8010 0.0000 0.0000 44542.6980 -222411.9101 162.0341 -266954.6081 -222048.8246 162.0341 -3074.2532 -2405.7796 921491.4634 -3074.2532 -2405.7796 ENERGY: 452 22246.2015 20536.0133 5723.8953 174.8859 -338927.1536 23378.0947 0.0000 0.0000 44452.9189 -222415.1440 161.7075 -266868.0629 -222059.6371 161.7075 -2659.9604 -2384.7566 921491.4634 -2659.9604 -2384.7566 ENERGY: 453 21399.8727 20641.1309 5722.2879 173.1350 -338392.7932 23354.5911 0.0000 0.0000 44683.7025 -222418.0731 162.5470 -267101.7756 -222043.5373 162.5470 -2048.3337 -2342.4666 921491.4634 -2048.3337 -2342.4666 ENERGY: 454 20248.3381 20654.1372 5720.2217 172.3637 -337567.1413 23320.6906 0.0000 0.0000 45008.1457 -222443.2443 163.7273 -267451.3899 -222041.8392 163.7273 -1453.4578 -2293.1448 921491.4634 -1453.4578 -2293.1448 ENERGY: 455 19486.7906 20584.7119 5718.4844 172.5169 -336790.6450 23290.4028 0.0000 0.0000 45086.5780 -222451.1604 164.0126 -267537.7384 -222040.8571 164.0126 -1151.8822 -2255.8569 921491.4634 -1151.8822 -2255.8569 ENERGY: 456 19493.3720 20440.6799 5717.7556 173.4248 -336350.1071 23274.9635 0.0000 0.0000 44811.4718 -222438.4395 163.0118 -267249.9112 -222055.3485 163.0118 -1305.5002 -2245.5820 921491.4634 -1305.5002 -2245.5820 ENERGY: 457 20047.4927 20251.9434 5718.5580 174.9241 -336395.8160 23277.8279 0.0000 0.0000 44521.8697 -222403.2002 161.9583 -266925.0698 -222049.4132 161.9583 -1906.4162 -2263.5010 921491.4634 -1906.4162 -2263.5010 ENERGY: 458 20585.8433 20019.2723 5720.7061 176.6081 -336835.0955 23294.7177 0.0000 0.0000 44632.7881 -222405.1598 162.3618 -267037.9479 -222051.2821 162.3618 -2684.6984 -2301.0424 921491.4634 -2684.6984 -2301.0424 ENERGY: 459 20903.4944 19784.9691 5724.0022 178.1985 -337468.1640 23318.6987 0.0000 0.0000 45113.9361 -222444.8652 164.1121 -267558.8012 -222053.1410 164.1121 -3350.5829 -2341.5794 921491.4634 -3350.5829 -2341.5794 TIMING: 460 CPU: 216.494, 0.458913/step Wall: 216.494, 0.458913/step, 0.00509903 hours remaining, 3223.867188 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 21262.6137 19597.9065 5728.0972 179.4910 -338014.3765 23341.8005 0.0000 0.0000 45423.8560 -222480.6116 165.2395 -267904.4677 -222064.6836 165.2395 -3669.8200 -2365.2411 921491.4634 -3669.8200 -2365.2411 ENERGY: 461 21862.8761 19507.1078 5732.5753 180.4333 -338251.6216 23355.3938 0.0000 0.0000 45154.6133 -222458.6219 164.2601 -267613.2353 -222058.0507 164.2601 -3556.1665 -2361.1798 921491.4634 -3556.1665 -2361.1798 ENERGY: 462 22264.2256 19487.8112 5736.4823 180.9531 -337988.7171 23351.1088 0.0000 0.0000 44559.9287 -222408.2074 162.0968 -266968.1361 -222056.7214 162.0968 -2954.8199 -2323.4249 921491.4634 -2954.8199 -2323.4249 ENERGY: 463 21821.1792 19513.9018 5738.9361 181.1160 -337284.1030 23326.9479 0.0000 0.0000 44313.4568 -222388.5652 161.2002 -266702.0220 -222054.6242 161.2002 -2012.4423 -2264.0777 921491.4634 -2012.4423 -2264.0777 ENERGY: 464 20535.2460 19559.9274 5739.2519 181.0096 -336389.3843 23291.1943 0.0000 0.0000 44654.0265 -222428.7285 162.4391 -267082.7550 -222058.5729 162.4391 -1050.9226 -2205.5267 921491.4634 -1050.9226 -2205.5267 ENERGY: 465 19322.7826 19631.8856 5737.2899 180.7155 -335701.1536 23259.7392 0.0000 0.0000 45094.5687 -222474.1720 164.0416 -267568.7408 -222052.9389 164.0416 -512.3345 -2174.4007 921491.4634 -512.3345 -2174.4007 ENERGY: 466 19088.4510 19708.3583 5733.2107 180.2808 -335443.7727 23245.0604 0.0000 0.0000 45020.7908 -222467.6207 163.7733 -267488.4115 -222052.9786 163.7733 -630.3312 -2182.6709 921491.4634 -630.3312 -2182.6709 ENERGY: 467 19841.8070 19783.1743 5727.6704 179.7757 -335721.0952 23249.4530 0.0000 0.0000 44523.6665 -222415.5483 161.9649 -266939.2148 -222054.3495 161.9649 -1393.6028 -2232.5922 921491.4634 -1393.6028 -2232.5922 ENERGY: 468 20761.8482 19845.4943 5721.5090 179.2779 -336451.5667 23265.8125 0.0000 0.0000 44291.6585 -222385.9664 161.1209 -266677.6249 -222056.3592 161.1209 -2508.6713 -2314.1339 921491.4634 -2508.6713 -2314.1339 ENERGY: 469 21236.3015 19910.2021 5715.6824 178.8504 -337458.3201 23284.3961 0.0000 0.0000 44720.3204 -222412.5673 162.6802 -267132.8877 -222046.0751 162.6802 -3596.7405 -2405.7972 921491.4634 -3596.7405 -2405.7972 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 21411.1730 19972.8932 5710.9491 178.5947 -338383.2506 23297.0671 0.0000 0.0000 45346.4577 -222466.1157 164.9579 -267812.5734 -222047.6089 164.9579 -4259.6996 -2477.6831 921491.4634 -4259.6996 -2477.6831 ENERGY: 471 21732.8677 20054.6832 5707.9626 178.5890 -338913.2449 23297.5083 0.0000 0.0000 45471.3369 -222470.2972 165.4122 -267941.6341 -222047.5360 165.4122 -4290.5684 -2504.3175 921491.4634 -4290.5684 -2504.3175 ENERGY: 472 22081.2361 20161.5547 5707.0091 178.9047 -338870.6762 23279.4489 0.0000 0.0000 45028.5299 -222433.9929 163.8014 -267462.5227 -222059.5057 163.8014 -3659.7360 -2479.9183 921491.4634 -3659.7360 -2479.9183 ENERGY: 473 21866.1362 20289.3421 5707.9843 179.6165 -338307.7185 23240.7361 0.0000 0.0000 44634.5175 -222389.3858 162.3681 -267023.9034 -222043.8539 162.3681 -2556.3616 -2408.1657 921491.4634 -2556.3616 -2408.1657 ENERGY: 474 20842.9703 20372.0980 5710.2160 180.7466 -337438.4545 23189.2346 0.0000 0.0000 44733.2309 -222409.9581 162.7272 -267143.1890 -222041.2619 162.7272 -1295.5525 -2316.2728 921491.4634 -1295.5525 -2316.2728 ENERGY: 475 19674.2079 20371.7668 5712.9876 182.2512 -336604.2306 23142.3815 0.0000 0.0000 45070.2141 -222450.4216 163.9531 -267520.6357 -222039.4529 163.9531 -344.6449 -2232.2125 921491.4634 -344.6449 -2232.2125 ENERGY: 476 19235.7861 20282.0269 5715.7683 184.0125 -336100.0902 23115.8464 0.0000 0.0000 45106.0635 -222460.5865 164.0835 -267566.6500 -222053.6142 164.0835 -92.4052 -2183.0655 921491.4634 -92.4052 -2183.0655 ENERGY: 477 19704.7251 20145.9809 5718.4976 185.9230 -336101.8789 23114.2937 0.0000 0.0000 44812.3208 -222420.1378 163.0149 -267232.4586 -222044.8415 163.0149 -667.4948 -2171.8231 921491.4634 -667.4948 -2171.8231 ENERGY: 478 20493.4778 19974.7635 5721.0254 187.7262 -336537.4037 23131.2457 0.0000 0.0000 44627.0332 -222402.1318 162.3409 -267029.1651 -222047.4110 162.3409 -1807.1606 -2198.7959 921491.4634 -1807.1606 -2198.7959 ENERGY: 479 21125.3058 19793.3954 5723.3295 189.2099 -337215.5840 23156.6769 0.0000 0.0000 44802.1579 -222425.5086 162.9779 -267227.6665 -222050.5464 162.9779 -3089.8518 -2246.7920 921491.4634 -3089.8518 -2246.7920 TIMING: 480 CPU: 225.672, 0.45889/step Wall: 225.672, 0.45889/step, 0.00254939 hours remaining, 3223.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 21624.0326 19623.1964 5725.3111 190.1901 -337854.6784 23181.5115 0.0000 0.0000 45051.6817 -222458.7551 163.8856 -267510.4368 -222064.6211 163.8856 -4077.7327 -2291.4893 921491.4634 -4077.7327 -2291.4893 ENERGY: 481 22092.4853 19510.0433 5727.0952 190.6351 -338199.2481 23196.7956 0.0000 0.0000 45041.3371 -222440.8564 163.8480 -267482.1935 -222052.5267 163.8480 -4466.2395 -2305.6734 921491.4634 -4466.2395 -2305.6734 ENERGY: 482 22186.3467 19466.6795 5728.4963 190.3598 -338044.5419 23192.7472 0.0000 0.0000 44865.8523 -222414.0602 163.2096 -267279.9124 -222051.4114 163.2096 -4059.3099 -2278.0617 921491.4634 -4059.3099 -2278.0617 ENERGY: 483 21553.1413 19511.5746 5729.5660 189.3227 -337426.2187 23165.8738 0.0000 0.0000 44861.8973 -222414.8431 163.1953 -267276.7404 -222048.7673 163.1953 -2964.1724 -2216.4118 921491.4634 -2964.1724 -2216.4118 ENERGY: 484 20460.8925 19631.1940 5730.2465 187.5455 -336590.8887 23126.1349 0.0000 0.0000 45003.6035 -222451.2718 163.7107 -267454.8754 -222059.8743 163.7107 -1565.2427 -2143.1851 921491.4634 -1565.2427 -2143.1851 ENERGY: 485 19688.7720 19800.2992 5730.5256 185.2458 -335902.5869 23092.8468 0.0000 0.0000 44955.5729 -222449.3247 163.5360 -267404.8976 -222045.9607 163.5360 -422.1572 -2086.8738 921491.4634 -422.1572 -2086.8738 ENERGY: 486 19602.5427 19954.8177 5729.7197 182.4662 -335612.3571 23080.3805 0.0000 0.0000 44645.9120 -222416.5183 162.4096 -267062.4302 -222044.6762 162.4096 87.3178 -2070.0984 921491.4634 87.3178 -2070.0984 ENERGY: 487 19881.0926 20072.0213 5727.4347 179.4360 -335846.4485 23091.0542 0.0000 0.0000 44503.3496 -222392.0600 161.8910 -266895.4097 -222045.2408 161.8910 -192.2348 -2106.8842 921491.4634 -192.2348 -2106.8842 ENERGY: 488 20125.2099 20156.1361 5723.5440 176.4338 -336552.5455 23118.8614 0.0000 0.0000 44827.0561 -222425.3042 163.0685 -267252.3603 -222057.1939 163.0685 -1145.7535 -2194.6681 921491.4634 -1145.7535 -2194.6681 ENERGY: 489 20526.8871 20236.4608 5718.5748 173.8639 -337540.4659 23156.7308 0.0000 0.0000 45266.1010 -222461.8474 164.6656 -267727.9484 -222045.6087 164.6656 -2511.2406 -2316.7068 921491.4634 -2511.2406 -2316.7068 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 20292.9020 5712.8912 171.8438 -338458.1365 23196.4876 0.0000 0.0000 45213.5636 -222459.6995 164.4745 -267673.2631 -222048.2209 164.4745 -3823.4040 -2437.4156 921491.4634 -3823.4040 -2437.4156 ENERGY: 491 22430.4639 20312.1358 5707.3795 170.5404 -338984.5798 23226.0936 0.0000 0.0000 44733.0097 -222404.9570 162.7264 -267137.9666 -222049.4639 162.7264 -4629.6935 -2524.6216 921491.4634 -4629.6935 -2524.6216 ENERGY: 492 22612.9547 20289.6808 5702.9944 170.0207 -338937.5822 23232.7205 0.0000 0.0000 44542.1958 -222387.0153 162.0323 -266929.2111 -222060.3862 162.0323 -4606.8526 -2557.4731 921491.4634 -4606.8526 -2557.4731 ENERGY: 493 21558.2187 20260.7372 5700.7779 170.3200 -338358.0641 23214.0537 0.0000 0.0000 45033.8238 -222420.1328 163.8207 -267453.9566 -222046.5903 163.8207 -3796.3821 -2540.0997 921491.4634 -3796.3821 -2540.0997 ENERGY: 494 20068.3365 20225.0260 5700.9806 171.2193 -337454.3844 23183.0796 0.0000 0.0000 45622.2484 -222483.4942 165.9612 -268105.7426 -222044.0870 165.9612 -2500.8994 -2482.1070 921491.4634 -2500.8994 -2482.1070 ENERGY: 495 19383.2462 20186.8300 5703.5926 172.5416 -336566.9897 23159.4626 0.0000 0.0000 45484.1239 -222477.1927 165.4587 -267961.3167 -222041.5566 165.4587 -1249.6838 -2407.3057 921491.4634 -1249.6838 -2407.3057 ENERGY: 496 19722.4835 20130.6472 5708.0350 174.0933 -335998.7165 23154.2637 0.0000 0.0000 44699.5278 -222409.6660 162.6046 -267109.1938 -222049.0670 162.6046 -478.8998 -2343.4751 921491.4634 -478.8998 -2343.4751 ENERGY: 497 20212.6670 20059.9177 5713.4613 175.7242 -335952.5053 23166.3547 0.0000 0.0000 44261.0295 -222363.3510 161.0095 -266624.3805 -222042.7500 161.0095 -421.0232 -2316.7928 921491.4634 -421.0232 -2316.7928 ENERGY: 498 20182.0166 19957.1216 5718.5597 177.2604 -336366.4945 23189.3587 0.0000 0.0000 44728.2542 -222413.9233 162.7091 -267142.1775 -222044.5219 162.7091 -993.4679 -2331.6472 921491.4634 -993.4679 -2331.6472 ENERGY: 499 20158.0678 19847.7309 5722.4090 178.6361 -337058.4836 23219.2406 0.0000 0.0000 45439.2653 -222493.1339 165.2956 -267932.3992 -222047.2062 165.2956 -2020.8686 -2376.3390 921491.4634 -2020.8686 -2376.3390 Info: Benchmark time: 4 CPUs 0.45838 s/step 5.30532 days/ns 3223.87 MB memory TIMING: 500 CPU: 234.777, 0.455236/step Wall: 234.777, 0.455236/step, 0 hours remaining, 3223.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 20974.8937 19756.6585 5724.4523 179.8271 -337741.4207 23251.1010 0.0000 0.0000 45359.0787 -222495.4094 165.0039 -267854.4881 -222061.0912 165.0039 -3197.5168 -2425.4143 921491.4634 -3197.5168 -2425.4143 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, 3229.121 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 The last velocity output (seq=-2) takes 0.002 seconds, 3229.121 MB of memory in use ==================================================== WallClock: 241.633514 CPUTime: 241.633514 Memory: 3229.121094 MB [Partition 0][Node 0] End of program Application 736689 resources: utime ~950s, stime ~18s, Rss ~126636, inblocks ~66621, outblocks ~71899 Displaying status file: verified [SSH] completed [SSH] exit-status: 0 [workspace] $ /bin/sh -xe /tmp/jenkins6649368907237319695.sh + scp JYC_REMOTE:/scratch/system/bwjenkins/tests/namd/2.10/cle5.2_gnu5.1.0/cputime /var/lib/jenkins/jobs/NAMD-Run/workspace 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. Restricted access during weekly scheduled maintenance on Wednesdays 10AM - 6PM + scp JYC_REMOTE:/scratch/system/bwjenkins/tests/namd/2.10/cle5.2_gnu5.1.0/memory /var/lib/jenkins/jobs/NAMD-Run/workspace 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. Restricted access during weekly scheduled maintenance on Wednesdays 10AM - 6PM + scp JYC_REMOTE:/scratch/system/bwjenkins/tests/namd/2.10/cle5.2_gnu5.1.0/wallclock /var/lib/jenkins/jobs/NAMD-Run/workspace 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. Restricted access during weekly scheduled maintenance on Wednesdays 10AM - 6PM Recording plot data Saving plot series data from: /var/lib/jenkins/jobs/NAMD-Run/workspace/wallclock Saving plot series data from: /var/lib/jenkins/jobs/NAMD-Run/workspace/cputime Saving plot series data from: /var/lib/jenkins/jobs/NAMD-Run/workspace/memory Finished: SUCCESS