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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============== END OF LOAD BALANCING =============== 63.8514
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LDB: =============== DONE WITH MIGRATION ================ 63.8519
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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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
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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
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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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
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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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
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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
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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
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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
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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
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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
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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
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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