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howto:gpu_namd [2014/03/10 13:40]
swyngaard Added basic usage description |
howto:gpu_namd [2021/12/09 16:42] (current)
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| ====== NAMD ====== | ====== NAMD ====== |
| This page describes how to use NAMD 2.9 on sun.chpc.ac.za. | This page describes how to use NAMD 2.9 on the GPU nodes of sun.chpc.ac.za. |
| ===== Basic Usage ===== | ===== Basic Usage ===== |
| To use NAMD add the following lines to your PBSPro job script: | To use NAMD add the following lines to your PBS job script: |
| <code bash> | <code bash> |
| source /etc/profile.d/modules.sh | source /etc/profile.d/modules.sh |
| module add /opt/gridware/applications/gpu/modules/namd/2.9 | module add /opt/gridware/applications/gpu/modules/namd/2.9 |
| </code> | </code> |
| | |
| | ===== Test Case ===== |
| | In this section we describe how to run a simple NAMD job. Run this test case to verify the installation is working correctly. |
| | |
| | ==== Download the test case ==== |
| | Retrieve the files from the installation directory: |
| | <code bash> |
| | cp -r /opt/gridware/applications/gpu/namd/2.9/chpc/test . |
| | cd test |
| | </code> |
| | |
| | ==== PBS job script ==== |
| | Below is the PBS job script for executing the job on two of the six available GPU nodes: |
| | <file bash namd.pbs> |
| | #!/bin/bash |
| | #PBS -N test_namd |
| | #PBS -l select=2:ncpus=24:mpiprocs=24 |
| | #PBS -l walltime=12:00:00 |
| | #PBS -j oe |
| | #PBS -q kepla_k20 |
| | |
| | source /etc/profile.d/modules.sh |
| | module add /opt/gridware/applications/gpu/modules/namd/2.9 |
| | |
| | cd $PBS_O_WORKDIR |
| | |
| | mpirun namd2 +idlepoll apoa1.namd |
| | </file> |
| | |
| | ==== Submit the job ==== |
| | Submit the job using the following command: |
| | <code bash> |
| | qsub namd.pbs |
| | </code> |
| | |
| | ==== Expected output ==== |
| | Your output should look similar to the following: |
| | <file text expected.out> |
| | Charm++> Running on MPI version: 2.1 |
| | Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE) |
| | Charm++> Running on non-SMP mode |
| | Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21 |
| | CharmLB> Load balancer assumes all CPUs are same. |
| | Charm++> Running on 2 unique compute nodes (24-way SMP). |
| | Charm++> cpu topology info is gathered in 0.044 seconds. |
| | Info: NAMD 2.9 for Linux-x86_64-MPI-CUDA |
| | 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 60400 for mpi-linux-x86_64 |
| | Info: Built Fri Mar 7 16:40:59 SAST 2014 by swyngaard on cnode-9-31 |
| | Info: 1 NAMD 2.9 Linux-x86_64-MPI-CUDA 48 cnode-9-31 swyngaard |
| | Info: Running on 48 processors, 48 nodes, 2 physical nodes. |
| | Info: CPU topology information available. |
| | Info: Charm++/Converse parallel runtime startup completed at 0.0543489 s |
| | Pe 42 physical rank 18 will use CUDA device of pe 32 |
| | Pe 38 physical rank 14 will use CUDA device of pe 32 |
| | Pe 24 physical rank 0 will use CUDA device of pe 32 |
| | Pe 30 physical rank 6 will use CUDA device of pe 32 |
| | Pe 34 physical rank 10 will use CUDA device of pe 32 |
| | Pe 44 physical rank 20 will use CUDA device of pe 32 |
| | Pe 43 physical rank 19 will use CUDA device of pe 32 |
| | Pe 29 physical rank 5 will use CUDA device of pe 32 |
| | Pe 26 physical rank 2 will use CUDA device of pe 32 |
| | Pe 27 physical rank 3 will use CUDA device of pe 32 |
| | Pe 28 physical rank 4 will use CUDA device of pe 32 |
| | Pe 33 physical rank 9 will use CUDA device of pe 32 |
| | Pe 39 physical rank 15 will use CUDA device of pe 32 |
| | Pe 41 physical rank 17 will use CUDA device of pe 32 |
| | Pe 46 physical rank 22 will use CUDA device of pe 32 |
| | Pe 47 physical rank 23 will use CUDA device of pe 32 |
| | Pe 35 physical rank 11 will use CUDA device of pe 32 |
| | Pe 36 physical rank 12 will use CUDA device of pe 32 |
| | Pe 45 physical rank 21 will use CUDA device of pe 32 |
| | Pe 25 physical rank 1 will use CUDA device of pe 32 |
| | Pe 40 physical rank 16 will use CUDA device of pe 32 |
| | Pe 31 physical rank 7 will use CUDA device of pe 32 |
| | Pe 32 physical rank 8 binding to CUDA device 0 on cnode-9-32: 'Tesla K20m' Mem: 4799MB Rev: 3.5 |
| | Pe 37 physical rank 13 will use CUDA device of pe 32 |
| | Did not find +devices i,j,k,... argument, using all |
| | Pe 4 physical rank 4 will use CUDA device of pe 16 |
| | Pe 1 physical rank 1 will use CUDA device of pe 16 |
| | Pe 0 physical rank 0 will use CUDA device of pe 16 |
| | Pe 16 physical rank 16 binding to CUDA device 0 on cnode-9-31: 'Tesla K20m' Mem: 4799MB Rev: 3.5 |
| | Pe 8 physical rank 8 will use CUDA device of pe 16 |
| | Pe 9 physical rank 9 will use CUDA device of pe 16 |
| | Pe 10 physical rank 10 will use CUDA device of pe 16 |
| | Pe 15 physical rank 15 will use CUDA device of pe 16 |
| | Info: 36.6992 MB of memory in use based on /proc/self/stat |
| | Info: Configuration file is apoa1.namd |
| | Info: Working in the current directory /opt/gridware/applications/gpu/namd/2.9/chpc/test |
| | Pe 17 physical rank 17 will use CUDA device of pe 16 |
| | Pe 20 physical rank 20 will use CUDA device of pe 16 |
| | Pe 3 physical rank 3 will use CUDA device of pe 16 |
| | Pe 14 physical rank 14 will use CUDA device of pe 16 |
| | Pe 23 physical rank 23 will use CUDA device of pe 16 |
| | Pe 18 physical rank 18 will use CUDA device of pe 16 |
| | Pe 19 physical rank 19 will use CUDA device of pe 16 |
| | Pe 22 physical rank 22 will use CUDA device of pe 16 |
| | Pe 7 physical rank 7 will use CUDA device of pe 16 |
| | Pe 13 physical rank 13 will use CUDA device of pe 16 |
| | TCL: Suspending until startup complete. |
| | Pe 5 physical rank 5 will use CUDA device of pe 16 |
| | Pe 6 physical rank 6 will use CUDA device of pe 16 |
| | Pe 12 physical rank 12 will use CUDA device of pe 16 |
| | Pe 2 physical rank 2 will use CUDA device of pe 16 |
| | Pe 21 physical rank 21 will use CUDA device of pe 16 |
| | Pe 11 physical rank 11 will use CUDA device of pe 16 |
| | 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 FFTW_NAMD_2.9_Linux-x86_64-MPI-CUDA.txt |
| | Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. |
| | Info: Writing FFTW data to FFTW_NAMD_2.9_Linux-x86_64-MPI-CUDA.txt |
| | Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4 |
| | Info: USING VERLET I (r-RESPA) MTS SCHEME. |
| | Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS |
| | Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS |
| | Info: RANDOM NUMBER SEED 74269 |
| | Info: USE HYDROGEN BONDS? NO |
| | Info: COORDINATE PDB apoa1.pdb |
| | Info: STRUCTURE FILE apoa1.psf |
| | Info: PARAMETER file: XPLOR format! (default) |
| | Info: PARAMETERS par_all22_prot_lipid.xplor |
| | Info: PARAMETERS par_all22_popc.xplor |
| | Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS |
| | Info: SUMMARY OF PARAMETERS: |
| | Info: 177 BONDS |
| | Info: 435 ANGLES |
| | Info: 446 DIHEDRAL |
| | Info: 45 IMPROPER |
| | Info: 0 CROSSTERM |
| | Info: 83 VDW |
| | Info: 6 VDW_PAIRS |
| | Info: 0 NBTHOLE_PAIRS |
| | Info: TIME FOR READING PSF FILE: 1.64075 |
| | Info: TIME FOR READING PDB FILE: 0.341024 |
| | 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 4.19928 s, 76.8594 MB of memory in use |
| | Info: Startup phase 0 took 0.000693083 s, 76.9141 MB of memory in use |
| | Info: Startup phase 1 took 0.479969 s, 96.543 MB of memory in use |
| | Info: Startup phase 2 took 0.00201201 s, 97.3164 MB of memory in use |
| | Info: Startup phase 3 took 0.000560999 s, 97.3242 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: Startup phase 4 took 0.0467761 s, 110.809 MB of memory in use |
| | Info: PME using 36 and 36 processors for FFT and reciprocal sum. |
| | Info: PME USING 36 GRID NODES AND 36 TRANS NODES |
| | Info: PME GRID LOCATIONS: 1 2 3 5 6 7 9 10 11 13 ... |
| | Info: PME TRANS LOCATIONS: 1 2 3 4 5 6 8 9 10 12 ... |
| | Info: Startup phase 5 took 0.00777197 s, 110.988 MB of memory in use |
| | Info: Startup phase 6 took 0.0422399 s, 117.512 MB of memory in use |
| | LDB: Central LB being created... |
| | Info: Startup phase 7 took 0.041312 s, 117.586 MB of memory in use |
| | Info: CREATING 3264 COMPUTE OBJECTS |
| | Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 |
| | Info: NONBONDED TABLE SIZE: 769 POINTS |
| | Pe 16 hosts 3 local and 93 remote patches for pe 16 |
| | Pe 32 hosts 3 local and 93 remote patches for pe 32 |
| | Info: Startup phase 8 took 2.10888 s, 116.957 MB of memory in use |
| | Info: Startup phase 9 took 0.000379801 s, 116.957 MB of memory in use |
| | Info: Startup phase 10 took 0.000149012 s, 116.969 MB of memory in use |
| | Info: Finished startup at 6.93003 s, 116.969 MB of memory in use |
| | |
| | Info: useSync: 1 useProxySync: 0 |
| | Pe 16 has 3 local and 93 remote patches and 81 local and 1863 remote computes. |
| | Pe 32 has 3 local and 93 remote patches and 81 local and 1863 remote computes. |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | 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 -362073.7715 24230.2047 0.0000 0.0000 82752.2738 -223538.5117 301.0300 -306290.7854 -223524.1844 301.0300 -2568.3462 -3581.9308 921491.4634 -2568.3462 -3581.9308 |
| | |
| | ENERGY: 1 18844.4140 15785.9129 4571.2456 53.5350 -361670.7065 24320.0732 0.0000 0.0000 75223.8499 -222871.6759 273.6437 -298095.5257 -223477.4130 273.6437 -3192.0764 -3496.9819 921491.4634 -3192.0764 -3496.9819 |
| | |
| | ENERGY: 2 29488.6244 18758.6018 4637.0922 69.5539 -360338.6618 24512.6818 0.0000 0.0000 61082.0519 -221790.0558 222.1997 -282872.1077 -223475.4873 222.1997 -4269.3184 -3353.8469 921491.4634 -4269.3184 -3353.8469 |
| | |
| | ENERGY: 3 29918.6899 22271.8870 4734.9574 94.3383 -358090.3826 24690.5658 0.0000 0.0000 54714.9791 -221664.9652 199.0381 -276379.9443 -223476.7141 199.0381 -4381.5373 -3200.4068 921491.4634 -4381.5373 -3200.4068 |
| | |
| | ENERGY: 4 19827.4632 25006.8866 4848.8883 125.1326 -355303.9458 24850.2466 0.0000 0.0000 58070.8612 -222574.4674 211.2458 -280645.3286 -223446.4480 211.2458 -3363.8448 -3047.8106 921491.4634 -3363.8448 -3047.8106 |
| | |
| | ENERGY: 5 13036.3464 26178.7955 4962.9626 158.6498 -352372.2942 25089.2933 0.0000 0.0000 59867.7673 -223078.4793 217.7825 -282946.2466 -223360.0863 217.7825 -2382.8757 -2851.2858 921491.4634 -2382.8757 -2851.2858 |
| | |
| | ENERGY: 6 18385.4889 25630.3464 5063.5879 191.5051 -349783.2140 25460.2908 0.0000 0.0000 52507.9801 -222544.0147 191.0096 -275051.9948 -223356.0654 191.0096 -2314.5201 -2605.6952 921491.4634 -2314.5201 -2605.6952 |
| | |
| | ENERGY: 7 27980.5922 23734.7917 5141.9526 220.6179 -347598.1289 25888.3108 0.0000 0.0000 42953.1163 -221678.7475 156.2516 -264631.8638 -223352.3348 156.2516 -2593.5068 -2341.3409 921491.4634 -2593.5068 -2341.3409 |
| | |
| | ENERGY: 8 28660.3939 21173.3711 5194.4399 243.5492 -345793.3414 26266.6630 0.0000 0.0000 42465.0552 -221789.8690 154.4762 -264254.9241 -223295.8499 154.4762 -2188.6063 -2106.8871 921491.4634 -2188.6063 -2106.8871 |
| | |
| | ENERGY: 9 20060.8534 18806.4016 5223.1938 258.7497 -344110.1232 26592.3728 0.0000 0.0000 50541.7996 -222626.7522 183.8572 -273168.5519 -223230.3610 183.8572 -1150.7878 -1886.7173 921491.4634 -1150.7878 -1886.7173 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 10 14350.7513 17395.0187 5234.2194 265.4606 -342745.3859 26964.2982 0.0000 0.0000 55373.6225 -223162.0152 201.4340 -278535.6377 -223231.4880 201.4340 -586.5848 -1656.3779 921491.4634 -586.5848 -1656.3779 |
| | |
| | ENERGY: 11 18841.9146 17384.8973 5236.2376 263.7888 -341713.2298 27435.7269 0.0000 0.0000 49899.6767 -222650.9879 181.5213 -272550.6646 -223230.9542 181.5213 -1087.4638 -1400.8749 921491.4634 -1087.4638 -1400.8749 |
| | |
| | ENERGY: 12 26285.2484 18611.6972 5237.4073 254.5717 -340969.2247 27946.4473 0.0000 0.0000 40727.6771 -221906.1756 148.1561 -262633.8527 -223171.9507 148.1561 -1886.8853 -1155.0010 921491.4634 -1886.8853 -1155.0010 |
| | |
| | ENERGY: 13 25810.1500 20340.2303 5243.3632 239.3557 -340247.4913 28409.1095 0.0000 0.0000 38364.4936 -221840.7889 139.5595 -260205.2826 -223110.2782 139.5595 -1878.3190 -948.0373 921491.4634 -1878.3190 -948.0373 |
| | |
| | ENERGY: 14 18229.5243 21618.1921 5255.0116 219.9345 -339811.4137 28840.9899 0.0000 0.0000 43120.5440 -222527.2173 156.8607 -265647.7614 -223112.0894 156.8607 -1024.4216 -789.5926 921491.4634 -1024.4216 -789.5926 |
| | |
| | ENERGY: 15 14141.3197 21914.0307 5270.4560 198.4604 -339999.8322 29330.8157 0.0000 0.0000 46274.3599 -222870.3897 168.3334 -269144.7497 -223113.5203 168.3334 -275.7691 -653.6790 921491.4634 -275.7691 -653.6790 |
| | |
| | ENERGY: 16 18533.5911 21379.4911 5286.3851 177.1318 -341073.6773 29909.7335 0.0000 0.0000 43310.7598 -222476.5851 157.5526 -265787.3448 -223107.0176 157.5526 -215.6334 -533.8888 921491.4634 -215.6334 -533.8888 |
| | |
| | ENERGY: 17 24285.5783 20685.3896 5300.2788 158.0484 -342718.3875 30498.5434 0.0000 0.0000 39857.6355 -221932.9135 144.9911 -261790.5490 -223067.2821 144.9911 -418.1575 -445.5661 921491.4634 -418.1575 -445.5661 |
| | |
| | ENERGY: 18 23242.4136 20468.5404 5310.2669 142.6287 -344641.7259 31004.6178 0.0000 0.0000 42308.9770 -222164.2816 153.9084 -264473.2586 -223068.2906 153.9084 -264.3945 -408.2168 921491.4634 -264.3945 -408.2168 |
| | |
| | ENERGY: 19 18143.9447 20989.5382 5316.6986 131.8195 -346529.5404 31435.0147 0.0000 0.0000 47714.2716 -222798.2531 173.5714 -270512.5246 -223070.7925 173.5714 42.2342 -391.9269 921491.4634 42.2342 -391.9269 |
| | |
| | LDB: ============= START OF LOAD BALANCING ============== 8.00874 |
| | LDB: ============== END OF LOAD BALANCING =============== 8.00901 |
| | Info: useSync: 1 useProxySync: 0 |
| | LDB: =============== DONE WITH MIGRATION ================ 8.0117 |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | TIMING: 20 CPU: 3.27973, 0.0383299/step Wall: 3.27973, 0.03833/step, 0.00511066 hours remaining, 120.074219 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 17965.5082 22055.0022 5321.8166 125.9641 -348206.0837 31863.1916 0.0000 0.0000 47960.4060 -222914.1949 174.4668 -270874.6009 -223082.1275 174.4668 -133.5160 -346.2461 921491.4634 -133.5160 -346.2461 |
| | |
| | ENERGY: 21 24039.1477 23261.1526 5329.8144 124.9655 -349366.7733 32292.2070 0.0000 0.0000 42039.3691 -222280.1170 152.9277 -264319.4861 -223062.7750 152.9277 -740.1238 -247.3452 921491.4634 -740.1238 -247.3452 |
| | |
| | ENERGY: 22 27739.0534 24128.7778 5344.8274 128.0345 -349763.5503 32626.3943 0.0000 0.0000 37948.0796 -221848.3833 138.0447 -259796.4629 -223061.7478 138.0447 -900.9727 -130.7294 921491.4634 -900.9727 -130.7294 |
| | |
| | ENERGY: 23 23247.6218 24272.5001 5370.4261 134.1644 -349332.7446 32798.5889 0.0000 0.0000 41280.9263 -222228.5170 150.1687 -263509.4433 -223062.9597 150.1687 -121.3424 -27.5409 921491.4634 -121.3424 -27.5409 |
| | |
| | ENERGY: 24 16511.7989 23459.6002 5407.7253 142.1781 -348420.1953 32881.1379 0.0000 0.0000 47144.4504 -222873.3045 171.4986 -270017.7550 -223056.2265 171.4986 942.8174 70.7321 921491.4634 942.8174 70.7321 |
| | |
| | ENERGY: 25 16917.9729 21778.2499 5454.8979 151.0024 -347594.2118 32990.1534 0.0000 0.0000 47486.3002 -222815.6350 172.7421 -270301.9352 -223052.6411 172.7421 1272.3316 195.8020 921491.4634 1272.3316 195.8020 |
| | |
| | ENERGY: 26 23581.2495 19675.3781 5506.8483 159.5879 -347249.8822 33136.8767 0.0000 0.0000 43029.5317 -222160.4102 156.5296 -265189.9418 -223051.0711 156.5296 769.6920 319.4586 921491.4634 769.6920 319.4586 |
| | |
| | ENERGY: 27 26456.6571 17946.7171 5557.4976 167.2902 -347403.7726 33225.8792 0.0000 0.0000 42147.2265 -221902.5049 153.3200 -264049.7314 -223050.6149 153.3200 220.9600 393.4553 921491.4634 220.9600 393.4553 |
| | |
| | ENERGY: 28 21041.4530 17329.1445 5601.2349 173.7565 -347813.1648 33197.6938 0.0000 0.0000 47975.5975 -222494.2846 174.5220 -270469.8821 -223000.9579 174.5220 79.3647 400.0035 921491.4634 79.3647 400.0035 |
| | |
| | ENERGY: 29 15396.3285 18061.9569 5634.3622 178.8635 -348340.7587 33114.5289 0.0000 0.0000 52817.3161 -223137.4025 192.1349 -275954.7187 -223013.1712 192.1349 -116.5729 392.4740 921491.4634 -116.5729 392.4740 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 30 18751.3233 19660.0000 5655.0720 182.5488 -348790.1893 33061.3829 0.0000 0.0000 48617.0498 -222862.8126 176.8555 -271479.8624 -223013.8748 176.8555 -820.4624 415.5580 921491.4634 -820.4624 415.5580 |
| | |
| | ENERGY: 31 27694.6083 21259.1917 5664.2777 184.9292 -348929.6387 33008.7564 0.0000 0.0000 39136.7289 -221981.1465 142.3687 -261117.8754 -223012.2790 142.3687 -1451.7233 461.1597 921491.4634 -1451.7233 461.1597 |
| | |
| | ENERGY: 32 30068.3006 22087.7566 5665.1946 186.2527 -348469.0394 32843.9504 0.0000 0.0000 35956.7900 -221660.7945 130.8009 -257617.5845 -222878.9950 130.8009 -898.5895 477.3065 921491.4634 -898.5895 477.3065 |
| | |
| | ENERGY: 33 21814.4528 21866.1332 5662.7061 186.8470 -347503.6760 32534.1268 0.0000 0.0000 43073.5189 -222365.8911 156.6896 -265439.4100 -222874.5455 156.6896 944.6131 440.0553 921491.4634 944.6131 440.0553 |
| | |
| | ENERGY: 34 13147.3111 20822.2892 5661.3979 187.1340 -346393.7924 32190.8168 0.0000 0.0000 51261.5215 -223123.3218 186.4753 -274384.8433 -222872.9540 186.4753 2726.5839 368.7840 921491.4634 2726.5839 368.7840 |
| | |
| | ENERGY: 35 14939.6509 19533.2499 5664.6030 187.4822 -345707.7103 31927.1441 0.0000 0.0000 50536.7352 -222918.8451 183.8388 -273455.5803 -222870.0381 183.8388 3009.4235 277.4479 921491.4634 3009.4235 277.4479 |
| | |
| | ENERGY: 36 23992.3974 18619.5074 5673.2496 188.1408 -345737.3333 31728.1236 0.0000 0.0000 43465.0746 -222070.8399 158.1140 -265535.9145 -222792.0321 158.1140 1784.5684 140.3744 921491.4634 1784.5684 140.3744 |
| | |
| | ENERGY: 37 27662.2255 18556.0066 5686.0147 189.1732 -346400.0816 31489.8273 0.0000 0.0000 41035.8375 -221780.9967 149.2771 -262816.8342 -222775.5045 149.2771 190.1735 -80.6858 921491.4634 190.1735 -80.6858 |
| | |
| | ENERGY: 38 21417.9378 19485.8105 5699.4377 190.5893 -347297.7157 31169.8357 0.0000 0.0000 46867.9079 -222466.1968 170.4926 -269334.1047 -222782.0619 170.4926 -1003.5968 -364.5298 921491.4634 -1003.5968 -364.5298 |
| | |
| | ENERGY: 39 14905.2237 21194.3386 5709.6099 192.2155 -348062.7113 30839.3052 0.0000 0.0000 52072.4399 -223149.5785 189.4252 -275222.0184 -222787.0213 189.4252 -2066.1461 -632.8167 921491.4634 -2066.1461 -632.8167 |
| | |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | TIMING: 40 CPU: 4.0765, 0.0398383/step Wall: 4.0765, 0.0398383/step, 0.00509045 hours remaining, 120.410156 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 18175.3599 23091.9569 5712.9358 193.7348 -348398.2155 30569.6509 0.0000 0.0000 47793.1520 -222861.4252 173.8584 -270654.5773 -222793.8182 173.8584 -3285.7415 -815.2540 921491.4634 -3285.7415 -815.2540 |
| | |
| | ENERGY: 41 27454.8870 24388.3918 5707.1918 194.7030 -347995.8602 30320.0437 0.0000 0.0000 37998.5020 -221932.1410 138.2281 -259930.6430 -222754.4020 138.2281 -3958.1843 -910.3647 921491.4634 -3958.1843 -910.3647 |
| | |
| | ENERGY: 42 30245.9539 24360.9860 5691.6425 194.6820 -346664.4306 29990.5975 0.0000 0.0000 34554.7342 -221625.8346 125.7006 -256180.5689 -222751.2001 125.7006 -2975.8349 -957.4882 921491.4634 -2975.8349 -957.4882 |
| | |
| | ENERGY: 43 22419.9722 22840.1880 5668.3973 193.3181 -344560.9858 29566.0259 0.0000 0.0000 41572.6687 -222300.4156 151.2299 -263873.0843 -222748.7791 151.2299 -409.1582 -982.6141 921491.4634 -409.1582 -982.6141 |
| | |
| | ENERGY: 44 13688.4020 20366.2330 5642.0657 190.5055 -342301.4398 29148.0680 0.0000 0.0000 50206.1905 -223059.9750 182.6363 -273266.1655 -222788.4721 182.6363 2147.8114 -988.6272 921491.4634 2147.8114 -988.6272 |
| | |
| | ENERGY: 45 14321.3927 17966.5928 5618.8528 186.4747 -340529.5399 28826.8312 0.0000 0.0000 50723.4321 -222885.9636 184.5179 -273609.3957 -222752.0267 184.5179 3022.0402 -984.5709 921491.4634 3022.0402 -984.5709 |
| | |
| | ENERGY: 46 21810.6437 16543.1808 5604.0198 181.6744 -339670.8883 28585.2997 0.0000 0.0000 44777.2678 -222168.8020 162.8874 -266946.0698 -222750.8048 162.8874 1990.1838 -1018.3110 921491.4634 1990.1838 -1018.3110 |
| | |
| | ENERGY: 47 25437.8273 16504.7543 5601.0143 176.7219 -339657.7582 28339.3583 0.0000 0.0000 41682.3665 -221915.7156 151.6290 -263598.0821 -222754.3235 151.6290 55.0317 -1124.3023 921491.4634 55.0317 -1124.3023 |
| | |
| | ENERGY: 48 21357.4978 17642.4327 5610.4024 172.2808 -340166.7785 28053.5971 0.0000 0.0000 44880.0615 -222450.5063 163.2613 -267330.5678 -222747.1714 163.2613 -1888.3389 -1283.5569 921491.4634 -1888.3389 -1283.5569 |
| | |
| | ENERGY: 49 16985.3479 19390.6192 5630.3268 169.0118 -340783.9821 27774.3518 0.0000 0.0000 47923.0368 -222911.2879 174.3308 -270834.3247 -222724.7486 174.3308 -3676.8408 -1432.9577 921491.4634 -3676.8408 -1432.9577 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 50 19512.3343 21075.3242 5656.6872 167.3303 -341202.6462 27545.1474 0.0000 0.0000 44585.1350 -222660.6878 162.1885 -267245.8228 -222725.7394 162.1885 -5131.3110 -1515.3680 921491.4634 -5131.3110 -1515.3680 |
| | |
| | ENERGY: 51 25615.9650 22157.8900 5684.9265 167.4742 -341125.8171 27329.2436 0.0000 0.0000 38129.3451 -222040.9728 138.7041 -260170.3178 -222723.9713 138.7041 -5492.7203 -1521.7016 921491.4634 -5492.7203 -1521.7016 |
| | |
| | ENERGY: 52 26599.6030 22300.8196 5710.5518 169.4110 -340421.4942 27055.9664 0.0000 0.0000 36644.3537 -221940.7887 133.3021 -258585.1425 -222663.7855 133.3021 -4033.1283 -1479.2041 921491.4634 -4033.1283 -1479.2041 |
| | |
| | ENERGY: 53 20876.6502 21508.4694 5730.1461 172.8898 -339217.1638 26725.3355 0.0000 0.0000 41780.5360 -222423.1369 151.9861 -264203.6728 -222626.2494 151.9861 -1166.1140 -1403.4245 921491.4634 -1166.1140 -1403.4245 |
| | |
| | ENERGY: 54 15863.6197 20168.3376 5741.5285 177.3851 -338073.2940 26418.0579 0.0000 0.0000 46874.2851 -222830.0801 170.5158 -269704.3652 -222621.7844 170.5158 1612.3388 -1309.4532 921491.4634 1612.3388 -1309.4532 |
| | |
| | ENERGY: 55 17325.1366 18996.7426 5745.1663 182.3519 -337578.8241 26195.0885 0.0000 0.0000 46522.3908 -222611.9473 169.2357 -269134.3381 -222617.3840 169.2357 2924.2813 -1225.6686 921491.4634 2924.2813 -1225.6686 |
| | |
| | ENERGY: 56 21834.6870 18663.5717 5743.6576 187.2685 -338017.1077 26036.4457 0.0000 0.0000 43350.8916 -222200.5856 157.6986 -265551.4772 -222593.7256 157.6986 2523.3229 -1193.7080 921491.4634 2523.3229 -1193.7080 |
| | |
| | ENERGY: 57 22701.7274 19414.2306 5740.7557 191.7051 -339107.3263 25883.0074 0.0000 0.0000 42990.4643 -222185.4359 156.3875 -265175.9002 -222571.0850 156.3875 977.9740 -1232.4572 921491.4634 977.9740 -1232.4572 |
| | |
| | ENERGY: 58 19883.4021 20861.6902 5739.1612 195.2448 -340404.0218 25718.3659 0.0000 0.0000 45412.5790 -222593.5787 165.1985 -268006.1577 -222577.2753 165.1985 -1125.4564 -1313.3454 921491.4634 -1125.4564 -1313.3454 |
| | |
| | ENERGY: 59 19374.3701 22284.0505 5740.2014 197.5678 -341451.5800 25574.4083 0.0000 0.0000 45544.2891 -222736.6928 165.6776 -268280.9820 -222582.1505 165.6776 -3410.9817 -1378.8055 921491.4634 -3410.9817 -1378.8055 |
| | |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | TIMING: 60 CPU: 4.8839, 0.0403702/step Wall: 4.8839, 0.0403702/step, 0.00493414 hours remaining, 120.636719 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 23449.5595 23017.7112 5743.3629 198.4359 -341914.9267 25462.5810 0.0000 0.0000 41666.6188 -222376.6574 151.5717 -264043.2762 -222570.0192 151.5717 -5199.9724 -1391.4481 921491.4634 -5199.9724 -1391.4481 |
| | |
| | ENERGY: 61 26674.8021 22795.7117 5746.9970 197.7621 -341506.9750 25336.4942 0.0000 0.0000 38754.3422 -222000.8656 140.9776 -260755.2079 -222553.7328 140.9776 -5512.0448 -1343.4927 921491.4634 -5512.0448 -1343.4927 |
| | |
| | ENERGY: 62 23713.4170 21736.9340 5748.3979 195.5099 -340178.0894 25149.1782 0.0000 0.0000 41422.2964 -222212.3561 150.6829 -263634.6525 -222551.4846 150.6829 -3887.2296 -1256.4698 921491.4634 -3887.2296 -1256.4698 |
| | |
| | ENERGY: 63 17514.2964 20290.2611 5745.1982 191.8566 -338254.3899 24925.7550 0.0000 0.0000 46858.5927 -222728.4299 170.4587 -269587.0226 -222547.1089 170.4587 -1126.0415 -1146.1496 921491.4634 -1126.0415 -1146.1496 |
| | |
| | ENERGY: 64 15617.7507 18981.2967 5735.7976 187.1745 -336395.5985 24738.9852 0.0000 0.0000 48293.1948 -222841.3990 175.6774 -271134.5938 -222560.8598 175.6774 1265.7229 -1044.0574 921491.4634 1265.7229 -1044.0574 |
| | |
| | ENERGY: 65 19705.6115 18234.5288 5720.3362 182.0596 -335286.1143 24621.8902 0.0000 0.0000 44429.9728 -222391.7153 161.6240 -266821.6881 -222558.9378 161.6240 2327.9114 -981.0885 921491.4634 2327.9114 -981.0885 |
| | |
| | ENERGY: 66 23379.2988 18178.9049 5700.6402 177.0884 -335166.9231 24541.2309 0.0000 0.0000 41150.1948 -222039.5652 149.6931 -263189.7600 -222559.0130 149.6931 2144.1010 -1012.7129 921491.4634 2144.1010 -1012.7129 |
| | |
| | ENERGY: 67 21519.5721 18700.7381 5680.7491 172.8626 -335834.9522 24451.4114 0.0000 0.0000 43013.1218 -222296.4971 156.4699 -265309.6189 -222563.3656 156.4699 1146.6370 -1149.1152 921491.4634 1146.6370 -1149.1152 |
| | |
| | ENERGY: 68 17680.6080 19473.4310 5665.6106 169.8447 -336816.3582 24355.2648 0.0000 0.0000 46695.1255 -222776.4736 169.8640 -269471.5991 -222562.5993 169.8640 -532.9821 -1350.1127 921491.4634 -532.9821 -1350.1127 |
| | |
| | ENERGY: 69 18842.4736 20094.5753 5659.7323 168.3401 -337777.1415 24286.7481 0.0000 0.0000 45946.9956 -222778.2765 167.1425 -268725.2721 -222563.2472 167.1425 -2779.4166 -1554.5114 921491.4634 -2779.4166 -1554.5114 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 70 24924.5934 20195.1426 5665.1971 168.3683 -338344.0654 24244.3716 0.0000 0.0000 40895.8412 -222250.5511 148.7678 -263146.3923 -222565.2150 148.7678 -4812.3212 -1724.2805 921491.4634 -4812.3212 -1724.2805 |
| | |
| | ENERGY: 71 28189.8500 19687.1034 5681.7647 169.8516 -338280.0410 24174.1007 0.0000 0.0000 38448.3337 -221929.0370 139.8645 -260377.3707 -222565.5901 139.8645 -5473.4325 -1853.0611 921491.4634 -5473.4325 -1853.0611 |
| | |
| | ENERGY: 72 23727.6785 18857.6967 5706.8655 172.6041 -337527.7921 24038.5436 0.0000 0.0000 42738.3583 -222286.0454 155.4704 -265024.4036 -222525.2237 155.4704 -4315.1963 -1947.3587 921491.4634 -4315.1963 -1947.3587 |
| | |
| | ENERGY: 73 16493.2878 18282.5501 5736.5760 176.3705 -336410.2571 23875.2860 0.0000 0.0000 48993.3126 -222852.8742 178.2242 -271846.1867 -222500.6336 178.2242 -2196.0054 -1993.2653 921491.4634 -2196.0054 -1993.2653 |
| | |
| | ENERGY: 74 14920.3046 18445.6066 5765.7954 180.7327 -335458.6918 23755.1150 0.0000 0.0000 49505.8696 -222885.2679 180.0887 -272391.1376 -222495.6635 180.0887 -494.9736 -2003.0158 921491.4634 -494.9736 -2003.0158 |
| | |
| | ENERGY: 75 19899.6108 19448.4497 5789.8050 185.2406 -335173.4685 23698.8911 0.0000 0.0000 43811.0747 -222340.3966 159.3726 -266151.4714 -222491.6376 159.3726 105.5035 -2013.0554 921491.4634 105.5035 -2013.0554 |
| | |
| | ENERGY: 76 24088.0547 20909.6187 5804.9689 189.4307 -335690.2484 23665.7200 0.0000 0.0000 39066.0075 -221966.4480 142.1114 -261032.4555 -222445.1522 142.1114 -89.1054 -2070.8080 921491.4634 -89.1054 -2070.8080 |
| | |
| | ENERGY: 77 22199.2432 22223.0747 5809.9311 192.8995 -336701.1341 23614.1154 0.0000 0.0000 40464.3000 -222197.5702 147.1980 -262661.8702 -222416.6508 147.1980 -599.6532 -2168.9562 921491.4634 -599.6532 -2168.9562 |
| | |
| | ENERGY: 78 17885.9837 22851.3770 5805.4275 195.2660 -337740.7744 23553.5225 0.0000 0.0000 44753.0672 -222696.1305 162.7994 -267449.1977 -222420.4565 162.7994 -1412.3421 -2278.7548 921491.4634 -1412.3421 -2278.7548 |
| | |
| | ENERGY: 79 18108.1366 22595.1308 5794.6669 196.2475 -338412.5460 23516.4472 0.0000 0.0000 45459.4246 -222742.4922 165.3689 -268201.9169 -222423.2819 165.3689 -2660.0045 -2353.3404 921491.4634 -2660.0045 -2353.3404 |
| | |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | TIMING: 80 CPU: 5.67325, 0.0394675/step Wall: 5.67325, 0.0394675/step, 0.00460455 hours remaining, 120.796875 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 80 23193.1786 21560.0927 5781.8881 195.6588 -338485.6469 23496.2616 0.0000 0.0000 41930.4223 -222328.1449 152.5314 -264258.5672 -222420.9757 152.5314 -3928.1156 -2381.9864 921491.4634 -3928.1156 -2381.9864 |
| | |
| | ENERGY: 81 26423.0875 20084.9770 5771.1009 193.5004 -337763.4770 23440.8569 0.0000 0.0000 39839.6629 -222010.2913 144.9257 -261849.9543 -222383.9916 144.9257 -4377.5662 -2356.0859 921491.4634 -4377.5662 -2356.0859 |
| | |
| | ENERGY: 82 23281.9579 18596.8172 5764.2384 189.9458 -336324.7514 23318.7948 0.0000 0.0000 42895.4794 -222277.5180 156.0420 -265172.9973 -222382.8711 156.0420 -3616.7023 -2297.4923 921491.4634 -3616.7023 -2297.4923 |
| | |
| | ENERGY: 83 17463.4100 17611.4005 5761.4787 185.4552 -334548.1279 23165.6489 0.0000 0.0000 47631.5249 -222729.2098 173.2704 -270360.7347 -222380.2170 173.2704 -2245.4976 -2209.7932 921491.4634 -2245.4976 -2209.7932 |
| | |
| | ENERGY: 84 15691.9925 17521.7768 5761.2946 180.7097 -333070.1609 23043.4653 0.0000 0.0000 48072.9492 -222797.9727 174.8762 -270870.9220 -222420.3115 174.8762 -1264.5155 -2119.0511 921491.4634 -1264.5155 -2119.0511 |
| | |
| | ENERGY: 85 19034.4417 18377.7212 5761.3304 176.5392 -332349.6844 22972.3261 0.0000 0.0000 43641.9682 -222385.3575 158.7575 -266027.3257 -222395.6957 158.7575 -1101.3756 -2031.7314 921491.4634 -1101.3756 -2031.7314 |
| | |
| | ENERGY: 86 22361.2742 19720.3335 5758.5572 173.6087 -332514.4584 22921.6151 0.0000 0.0000 39480.2486 -222098.8212 143.6183 -261579.0698 -222395.9984 143.6183 -1408.3762 -1992.0186 921491.4634 -1408.3762 -1992.0186 |
| | |
| | ENERGY: 87 21898.5680 20858.8219 5750.7765 172.4428 -333298.9931 22859.8245 0.0000 0.0000 39513.3131 -222245.2462 143.7386 -261758.5593 -222397.7855 143.7386 -1739.1561 -2002.5682 921491.4634 -1739.1561 -2002.5682 |
| | |
| | ENERGY: 88 19807.1936 21236.1316 5737.2288 173.3186 -334312.8769 22793.1692 0.0000 0.0000 42007.3557 -222558.4793 152.8112 -264565.8351 -222408.2721 152.8112 -2036.2770 -2043.7841 921491.4634 -2036.2770 -2043.7841 |
| | |
| | ENERGY: 89 20138.2826 20745.5600 5719.3125 176.3158 -335202.6361 22743.7837 0.0000 0.0000 43113.7773 -222565.6042 156.8361 -265679.3815 -222388.6979 156.8361 -2409.7142 -2071.0491 921491.4634 -2409.7142 -2071.0491 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 90 22711.6155 19691.0746 5699.8913 181.1110 -335711.7666 22705.3563 0.0000 0.0000 42377.6958 -222345.0219 154.1584 -264722.7177 -222388.7448 154.1584 -2670.8740 -2080.4483 921491.4634 -2670.8740 -2080.4483 |
| | |
| | ENERGY: 91 23737.6247 18627.1248 5683.0569 187.2276 -335677.9939 22643.6688 0.0000 0.0000 42539.3911 -222259.8999 154.7466 -264799.2910 -222387.8074 154.7466 -2498.9954 -2078.6816 921491.4634 -2498.9954 -2078.6816 |
| | |
| | ENERGY: 92 21523.8413 18060.4676 5672.6731 194.0386 -335128.5871 22543.7868 0.0000 0.0000 44665.3128 -222468.4669 162.4801 -267133.7796 -222389.0031 162.4801 -1910.8948 -2078.8111 921491.4634 -1910.8948 -2078.8111 |
| | |
| | ENERGY: 93 18788.3543 18281.6169 5671.3710 200.9118 -334318.7866 22433.8599 0.0000 0.0000 46311.8975 -222630.7753 168.4700 -268942.6728 -222367.2846 168.4700 -1385.0774 -2068.1523 921491.4634 -1385.0774 -2068.1523 |
| | |
| | ENERGY: 94 18530.9011 19243.0115 5679.4411 207.1111 -333692.6779 22351.2735 0.0000 0.0000 45144.9410 -222535.9987 164.2249 -267680.9397 -222366.3806 164.2249 -1347.1431 -2063.3499 921491.4634 -1347.1431 -2063.3499 |
| | |
| | ENERGY: 95 20040.4172 20654.3656 5695.3520 212.0379 -333603.1782 22302.3215 0.0000 0.0000 42387.7193 -222310.9646 154.1949 -264698.6839 -222366.8818 154.1949 -1793.6139 -2083.5677 921491.4634 -1793.6139 -2083.5677 |
| | |
| | ENERGY: 96 20584.0686 22050.4021 5716.0476 215.1942 -334091.3738 22265.7935 0.0000 0.0000 40970.7206 -222289.1472 149.0402 -263259.8678 -222355.7825 149.0402 -2389.5783 -2142.7330 921491.4634 -2389.5783 -2142.7330 |
| | |
| | ENERGY: 97 19809.1014 22949.2254 5737.7469 216.2274 -334886.2973 22225.8886 0.0000 0.0000 41505.2562 -222442.8514 150.9847 -263948.1075 -222345.8495 150.9847 -2891.8734 -2214.1258 921491.4634 -2891.8734 -2214.1258 |
| | |
| | ENERGY: 98 19979.7342 22958.8594 5756.3110 214.8676 -335616.1037 22188.2689 0.0000 0.0000 41993.4489 -222524.6137 152.7606 -264518.0626 -222346.8154 152.7606 -3206.4770 -2272.2777 921491.4634 -3206.4770 -2272.2777 |
| | |
| | ENERGY: 99 22029.8884 22024.1026 5768.5770 211.0966 -336008.9989 22159.5250 0.0000 0.0000 41425.2075 -222390.6018 150.6935 -263815.8094 -222347.1459 150.6935 -3235.7301 -2296.6808 921491.4634 -3235.7301 -2296.6808 |
| | |
| | LDB: ============= START OF LOAD BALANCING ============== 11.2427 |
| | LDB: Largest compute 2888 load 0.059402 is 9.8% of average load 0.606762 |
| | LDB: Average compute 0.006474 is 1.1% of average load 0.606762 |
| | LDB: Partitioning computes with target load 0.060676 |
| | LDB: Increased migratable compute count from 864 to 864 |
| | LDB: Largest unpartitionable compute is 0.059402 |
| | LDB: ============== END OF LOAD BALANCING =============== 11.2463 |
| | LDB: =============== DONE WITH MIGRATION ================ 11.2517 |
| | Info: useSync: 1 useProxySync: 0 |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | Info: Initial time: 48 CPUs 0.0400223 s/step 0.463222 days/ns 121.086 MB memory |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | TIMING: 100 CPU: 6.52748, 0.0427115/step Wall: 6.52748, 0.0427115/step, 0.00474572 hours remaining, 121.085938 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 100 23587.3146 20475.3940 5773.0368 205.1504 -335895.9151 22125.8503 0.0000 0.0000 41455.8345 -222273.3345 150.8049 -263729.1690 -222325.5123 150.8049 -2788.3180 -2294.2931 921491.4634 -2788.3180 -2294.2931 |
| | |
| | ENERGY: 101 22287.3251 18933.8699 5770.3892 197.5195 -335237.6856 22065.4557 0.0000 0.0000 43590.3208 -222392.8054 158.5696 -265983.1261 -222318.7898 158.5696 -1880.1974 -2262.5890 921491.4634 -1880.1974 -2262.5890 |
| | |
| | ENERGY: 102 19420.3524 17951.6759 5762.8052 188.8886 -334087.8946 21980.8422 0.0000 0.0000 46153.7437 -222629.5867 167.8946 -268783.3304 -222316.9585 167.8946 -924.5274 -2215.1533 921491.4634 -924.5274 -2215.1533 |
| | |
| | ENERGY: 103 18429.6558 17794.2716 5753.4995 180.0830 -332765.0552 21899.0189 0.0000 0.0000 46061.6119 -222646.9146 167.5595 -268708.5265 -222314.5430 167.5595 -521.8759 -2162.0828 921491.4634 -521.8759 -2162.0828 |
| | |
| | ENERGY: 104 20135.4908 18313.1404 5745.4358 171.9702 -331716.0499 21838.7183 0.0000 0.0000 43114.8409 -222396.4536 156.8399 -265511.2945 -222299.4130 156.8399 -904.6452 -2132.4775 921491.4634 -904.6452 -2132.4775 |
| | |
| | ENERGY: 105 21674.7768 19112.5334 5740.5766 165.3636 -331353.0835 21791.8965 0.0000 0.0000 40663.3218 -222204.6148 147.9220 -262867.9366 -222296.7483 147.9220 -1780.9561 -2140.0390 921491.4634 -1780.9561 -2140.0390 |
| | |
| | ENERGY: 106 20688.3117 19760.1809 5739.0348 160.9480 -331684.1432 21743.5030 0.0000 0.0000 41270.8926 -222321.2721 150.1322 -263592.1647 -222299.2545 150.1322 -2687.8219 -2192.8554 921491.4634 -2687.8219 -2192.8554 |
| | |
| | ENERGY: 107 18828.1468 20041.3846 5739.7929 159.1631 -332485.7494 21693.8884 0.0000 0.0000 43452.4235 -222570.9501 158.0680 -266023.3737 -222301.5699 158.0680 -3435.3376 -2264.9295 921491.4634 -3435.3376 -2264.9295 |
| | |
| | ENERGY: 108 19374.7235 19955.6491 5740.9967 160.1493 -333435.3080 21654.4859 0.0000 0.0000 43952.1787 -222597.1248 159.8859 -266549.3036 -222304.4188 159.8859 -3989.4417 -2325.6097 921491.4634 -3989.4417 -2325.6097 |
| | |
| | ENERGY: 109 22394.0431 19651.8666 5740.7052 163.7568 -334323.1057 21623.9285 0.0000 0.0000 42380.9114 -222367.8942 154.1701 -264748.8057 -222288.6611 154.1701 -4162.1250 -2354.3430 921491.4634 -4162.1250 -2354.3430 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 110 24310.7431 19315.3259 5736.8733 169.5646 -334906.5807 21583.6910 0.0000 0.0000 41568.0433 -222222.3396 151.2131 -263790.3829 -222287.7584 151.2131 -3608.0737 -2356.0440 921491.4634 -3608.0737 -2356.0440 |
| | |
| | ENERGY: 111 22660.6126 19186.3904 5728.6085 176.9888 -335028.2235 21518.8707 0.0000 0.0000 43385.4060 -222371.3463 157.8242 -265756.7523 -222286.2561 157.8242 -2331.3189 -2338.1430 921491.4634 -2331.3189 -2338.1430 |
| | |
| | ENERGY: 112 19381.8276 19463.5203 5716.4069 185.3627 -334677.0466 21440.9620 0.0000 0.0000 45860.8274 -222628.1397 166.8291 -268488.9671 -222301.8338 166.8291 -894.1661 -2309.1083 921491.4634 -894.1661 -2309.1083 |
| | |
| | ENERGY: 113 18216.1451 20180.8134 5702.4488 194.0327 -334045.8826 21376.2471 0.0000 0.0000 45761.5953 -222614.6003 166.4681 -268376.1956 -222273.1103 166.4681 -55.5142 -2273.7259 921491.4634 -55.5142 -2273.7259 |
| | |
| | ENERGY: 114 19843.9693 21062.4182 5689.3791 202.2949 -333471.9231 21337.7722 0.0000 0.0000 42964.6961 -222371.3933 156.2938 -265336.0895 -222271.7411 156.2938 -128.4300 -2261.5008 921491.4634 -128.4300 -2261.5008 |
| | |
| | ENERGY: 115 21448.4160 21679.6694 5680.2429 209.5311 -333239.2176 21316.4548 0.0000 0.0000 40710.1045 -222194.7989 148.0922 -262904.9034 -222271.9676 148.0922 -905.0844 -2296.3454 921491.4634 -905.0844 -2296.3454 |
| | |
| | ENERGY: 116 20838.2244 21694.4369 5677.2615 215.2239 -333428.3725 21301.5072 0.0000 0.0000 41385.0853 -222316.6334 150.5476 -263701.7187 -222275.8754 150.5476 -2000.4079 -2380.0563 921491.4634 -2000.4079 -2380.0563 |
| | |
| | ENERGY: 117 19309.6991 21105.1911 5681.4215 219.0426 -333857.4705 21295.0813 0.0000 0.0000 43732.9956 -222514.0394 159.0886 -266247.0350 -222253.9574 159.0886 -3196.9654 -2479.5454 921491.4634 -3196.9654 -2479.5454 |
| | |
| | ENERGY: 118 19488.7220 20180.1920 5691.5867 220.7068 -334305.2250 21303.7007 0.0000 0.0000 44852.5235 -222567.7934 163.1612 -267420.3169 -222256.9701 163.1612 -4287.8404 -2560.8592 921491.4634 -4287.8404 -2560.8592 |
| | |
| | ENERGY: 119 21608.8055 19327.4569 5705.7183 220.1521 -334581.9441 21318.6496 0.0000 0.0000 43971.5567 -222429.6050 159.9564 -266401.1617 -222258.0650 159.9564 -4948.0696 -2603.4273 921491.4634 -4948.0696 -2603.4273 |
| | |
| | LDB: ============= START OF LOAD BALANCING ============== 12.0848 |
| | LDB: ============== END OF LOAD BALANCING =============== 12.085 |
| | LDB: =============== DONE WITH MIGRATION ================ 12.0875 |
| | Info: useSync: 1 useProxySync: 0 |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | TIMING: 120 CPU: 7.36153, 0.0417022/step Wall: 7.36153, 0.0417022/step, 0.0044019 hours remaining, 121.156250 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 120 23278.7580 18843.5187 5721.1110 217.5087 -334558.6720 21317.9015 0.0000 0.0000 42838.0157 -222341.8584 155.8329 -265179.8740 -222260.2770 155.8329 -4802.3252 -2609.7395 921491.4634 -4802.3252 -2609.7395 |
| | |
| | ENERGY: 121 22753.8512 18833.9988 5735.1153 213.1880 -334108.8659 21287.1580 0.0000 0.0000 42902.9174 -222382.6371 156.0690 -265285.5545 -222238.2862 156.0690 -3789.6992 -2572.9673 921491.4634 -3789.6992 -2572.9673 |
| | |
| | ENERGY: 122 20911.3309 19183.8027 5744.9147 207.6388 -333245.5337 21235.0838 0.0000 0.0000 43471.2883 -222491.4745 158.1366 -265962.7628 -222235.6101 158.1366 -2259.2172 -2503.9057 921491.4634 -2259.2172 -2503.9057 |
| | |
| | ENERGY: 123 19716.6401 19702.2353 5748.9491 201.5068 -332195.2069 21181.3135 0.0000 0.0000 43159.1839 -222485.3782 157.0012 -265644.5621 -222232.8185 157.0012 -827.7584 -2423.1472 921491.4634 -827.7584 -2423.1472 |
| | |
| | ENERGY: 124 19701.6944 20151.8583 5747.1962 195.4805 -331340.3361 21138.0370 0.0000 0.0000 42008.6914 -222397.3782 152.8161 -264406.0696 -222234.2063 152.8161 8.4381 -2371.2189 921491.4634 8.4381 -2371.2189 |
| | |
| | ENERGY: 125 19961.8066 20319.7124 5741.5015 190.2900 -331001.9128 21106.9457 0.0000 0.0000 41347.6420 -222334.0145 150.4114 -263681.6565 -222218.0874 150.4114 16.1735 -2370.4986 921491.4634 16.1735 -2370.4986 |
| | |
| | ENERGY: 126 19913.8395 20060.3826 5734.4099 186.3231 -331256.5075 21089.4799 0.0000 0.0000 41888.6204 -222383.4520 152.3793 -264272.0725 -222219.2384 152.3793 -757.2452 -2430.8299 921491.4634 -757.2452 -2430.8299 |
| | |
| | ENERGY: 127 20034.0878 19457.5610 5728.8730 183.8507 -331984.7844 21088.4804 0.0000 0.0000 43047.2893 -222444.6422 156.5942 -265491.9315 -222222.7979 156.5942 -2122.4666 -2533.3090 921491.4634 -2122.4666 -2533.3090 |
| | |
| | ENERGY: 128 20681.8933 18818.3171 5727.0311 182.9170 -332976.6107 21101.0258 0.0000 0.0000 44006.3392 -222459.0873 160.0830 -266465.4265 -222231.9131 160.0830 -3698.8688 -2655.1147 921491.4634 -3698.8688 -2655.1147 |
| | |
| | ENERGY: 129 21368.2763 18554.8074 5729.8510 183.4684 -333997.1251 21115.0225 0.0000 0.0000 44607.1119 -222438.5876 162.2684 -267045.6995 -222214.5641 162.2684 -4993.9347 -2763.8649 921491.4634 -4993.9347 -2763.8649 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 130 21553.6221 18898.7868 5736.4516 185.0191 -334775.3431 21118.0145 0.0000 0.0000 44811.1575 -222472.2916 163.0107 -267283.4491 -222215.8624 163.0107 -5536.0367 -2842.2685 921491.4634 -5536.0367 -2842.2685 |
| | |
| | ENERGY: 131 21531.0196 19804.6747 5745.0882 187.0956 -335082.6014 21105.6784 0.0000 0.0000 44221.5058 -222487.5390 160.8657 -266709.0448 -222214.5153 160.8657 -5164.7837 -2872.9216 921491.4634 -5164.7837 -2872.9216 |
| | |
| | ENERGY: 132 21696.5279 20951.9928 5753.4460 189.2232 -334841.0997 21081.3603 0.0000 0.0000 42732.1245 -222436.4251 155.4477 -265168.5496 -222222.1815 155.4477 -4015.5960 -2856.4856 921491.4634 -4015.5960 -2856.4856 |
| | |
| | ENERGY: 133 21569.6840 21939.4430 5759.4068 191.1377 -334186.9106 21049.8230 0.0000 0.0000 41346.5734 -222330.8427 150.4075 -263677.4161 -222208.2499 150.4075 -2436.5540 -2806.1613 921491.4634 -2436.5540 -2806.1613 |
| | |
| | ENERGY: 134 20380.1342 22407.7546 5761.0466 192.4923 -333420.0229 21018.0613 0.0000 0.0000 41320.1573 -222340.3765 150.3114 -263660.5338 -222205.2761 150.3114 -846.9229 -2759.3854 921491.4634 -846.9229 -2759.3854 |
| | |
| | ENERGY: 135 18735.1028 22221.9537 5757.7086 193.2253 -332859.4572 20999.0132 0.0000 0.0000 42497.1132 -222455.3406 154.5928 -264952.4538 -222203.6755 154.5928 192.0419 -2745.0353 921491.4634 192.0419 -2745.0353 |
| | |
| | ENERGY: 136 18381.4082 21453.0947 5750.0886 193.4039 -332655.0150 21006.3068 0.0000 0.0000 43348.3317 -222522.3810 157.6893 -265870.7127 -222210.4093 157.6893 198.2992 -2776.2743 921491.4634 198.2992 -2776.2743 |
| | |
| | ENERGY: 137 19975.5401 20347.8485 5740.3118 193.2574 -332831.7999 21040.0748 0.0000 0.0000 43092.4207 -222442.3466 156.7584 -265534.7673 -222209.1732 156.7584 -927.1083 -2840.9540 921491.4634 -927.1083 -2840.9540 |
| | |
| | ENERGY: 138 21874.8420 19195.4981 5730.8569 192.8768 -333202.8425 21083.4958 0.0000 0.0000 42784.9339 -222340.3390 155.6398 -265125.2729 -222212.6478 155.6398 -2704.6090 -2927.2622 921491.4634 -2704.6090 -2927.2622 |
| | |
| | ENERGY: 139 22116.0389 18330.1296 5724.2524 192.4681 -333574.6812 21115.6032 0.0000 0.0000 43705.6475 -222390.5413 158.9891 -266096.1889 -222216.7279 158.9891 -4443.3546 -3015.0795 921491.4634 -4443.3546 -3015.0795 |
| | |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | TIMING: 140 CPU: 8.20103, 0.0419752/step Wall: 8.20103, 0.0419752/step, 0.00419752 hours remaining, 121.214844 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 140 20992.6165 17997.1722 5722.1758 192.2142 -333726.2016 21127.3692 0.0000 0.0000 45144.2234 -222550.4303 164.2223 -267694.6537 -222223.3239 164.2223 -5617.7161 -3080.2843 921491.4634 -5617.7161 -3080.2843 |
| | |
| | ENERGY: 141 20605.2290 18251.9291 5725.3099 192.2645 -333524.5035 21120.2753 0.0000 0.0000 45039.8641 -222589.6317 163.8426 -267629.4958 -222214.7912 163.8426 -6017.5140 -3086.9788 921491.4634 -6017.5140 -3086.9788 |
| | |
| | ENERGY: 142 21702.7385 18860.4345 5732.9242 192.6005 -332878.3387 21093.2307 0.0000 0.0000 42868.0523 -222428.3580 155.9422 -265296.4103 -222212.7546 155.9422 -5532.0144 -3029.5079 921491.4634 -5532.0144 -3029.5079 |
| | |
| | ENERGY: 143 22457.5935 19468.7648 5743.5754 193.1829 -331956.9319 21039.9933 0.0000 0.0000 40797.9864 -222255.8356 148.4119 -263053.8220 -222209.0364 148.4119 -4179.8106 -2928.4907 921491.4634 -4179.8106 -2928.4907 |
| | |
| | ENERGY: 144 21007.2896 19787.0053 5755.2178 193.9152 -331097.1167 20965.1723 0.0000 0.0000 41087.3056 -222301.2110 149.4643 -263388.5166 -222193.4693 149.4643 -2265.1481 -2825.2803 921491.4634 -2265.1481 -2825.2803 |
| | |
| | ENERGY: 145 18390.7068 19760.7606 5765.7590 194.6437 -330691.5483 20892.8819 0.0000 0.0000 43191.0813 -222495.7150 157.1173 -265686.7963 -222180.4093 157.1173 -495.4243 -2742.4789 921491.4634 -495.4243 -2742.4789 |
| | |
| | ENERGY: 146 17494.3426 19517.1000 5773.0777 195.1975 -330882.7637 20850.6838 0.0000 0.0000 44468.0665 -222584.2956 161.7626 -267052.3621 -222179.4875 161.7626 380.7507 -2698.2358 921491.4634 380.7507 -2698.2358 |
| | |
| | ENERGY: 147 19349.0551 19284.4136 5776.1314 195.3841 -331632.5758 20843.7498 0.0000 0.0000 43729.9315 -222453.9104 159.0775 -266183.8419 -222180.1433 159.0775 12.5171 -2697.5691 921491.4634 12.5171 -2697.5691 |
| | |
| | ENERGY: 148 21731.1606 19240.1587 5775.1379 195.0155 -332747.6586 20852.0042 0.0000 0.0000 42647.1399 -222307.0417 155.1386 -264954.1816 -222173.2495 155.1386 -1313.4549 -2742.1603 921491.4634 -1313.4549 -2742.1603 |
| | |
| | ENERGY: 149 22154.1140 19476.6408 5771.6424 193.9270 -333952.2096 20853.4898 0.0000 0.0000 43165.2566 -222337.1390 157.0233 -265502.3955 -222149.0629 157.0233 -2998.4192 -2814.1446 921491.4634 -2998.4192 -2814.1446 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 150 21015.9153 19956.4034 5767.3114 192.0922 -334898.7059 20845.5234 0.0000 0.0000 44606.5893 -222514.8710 162.2665 -267121.4603 -222152.6138 162.2665 -4472.8844 -2881.8403 921491.4634 -4472.8844 -2881.8403 |
| | |
| | ENERGY: 151 20656.1158 20586.9479 5763.7558 189.5628 -335302.8100 20835.6639 0.0000 0.0000 44710.6428 -222560.1210 162.6450 -267270.7638 -222154.5416 162.6450 -5407.7805 -2907.5442 921491.4634 -5407.7805 -2907.5442 |
| | |
| | ENERGY: 152 21757.0150 21203.4393 5761.8086 186.4835 -335071.4190 20820.6833 0.0000 0.0000 42914.6769 -222427.3124 156.1118 -265341.9893 -222174.4072 156.1118 -5551.9884 -2878.0322 921491.4634 -5551.9884 -2878.0322 |
| | |
| | ENERGY: 153 22396.4343 21618.6184 5761.5722 183.0544 -334307.0378 20787.0982 0.0000 0.0000 41296.2839 -222263.9763 150.2245 -263560.2602 -222151.4344 150.2245 -4765.4640 -2800.3980 921491.4634 -4765.4640 -2800.3980 |
| | |
| | ENERGY: 154 20952.1009 21640.3475 5761.9276 179.5645 -333344.2177 20735.3057 0.0000 0.0000 41746.1342 -222328.8373 151.8610 -264074.9715 -222148.1688 151.8610 -3178.1896 -2707.3787 921491.4634 -3178.1896 -2707.3787 |
| | |
| | ENERGY: 155 18734.5041 21249.6038 5761.5030 176.3182 -332563.3462 20691.4156 0.0000 0.0000 43448.4694 -222501.5322 158.0536 -265950.0016 -222145.3129 158.0536 -1408.2803 -2623.9073 921491.4634 -1408.2803 -2623.9073 |
| | |
| | ENERGY: 156 18312.4048 20599.9142 5758.8609 173.6450 -332218.2268 20684.3195 0.0000 0.0000 44137.5674 -222551.5151 160.5603 -266689.0825 -222166.1983 160.5603 -219.4203 -2571.4711 921491.4634 -219.4203 -2571.4711 |
| | |
| | ENERGY: 157 20043.0538 19943.2713 5753.0986 171.8901 -332362.5137 20715.7264 0.0000 0.0000 43325.7087 -222409.7648 157.6070 -265735.4735 -222155.0150 157.6070 -38.7679 -2554.6983 921491.4634 -38.7679 -2554.6983 |
| | |
| | ENERGY: 158 21695.0736 19425.3273 5743.5706 171.3411 -332829.2553 20761.5214 0.0000 0.0000 42713.6961 -222318.7252 155.3807 -265032.4213 -222156.8161 155.3807 -715.5736 -2586.7749 921491.4634 -715.5736 -2586.7749 |
| | |
| | ENERGY: 159 21695.6561 19084.6439 5730.9355 172.1902 -333375.7549 20800.7257 0.0000 0.0000 43483.6129 -222407.9905 158.1814 -265891.6035 -222159.4968 158.1814 -1882.0651 -2660.7320 921491.4634 -1882.0651 -2660.7320 |
| | |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | TIMING: 160 CPU: 9.03003, 0.0414499/step Wall: 9.03003, 0.0414499/step, 0.00391472 hours remaining, 121.257812 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 160 21093.2885 18859.3080 5717.0790 174.4920 -333735.3145 20833.4852 0.0000 0.0000 44515.8693 -222541.7926 161.9365 -267057.6619 -222175.1177 161.9365 -3202.8463 -2752.7102 921491.4634 -3202.8463 -2752.7102 |
| | |
| | ENERGY: 161 21561.5975 18685.6003 5704.9822 178.2046 -333709.8320 20865.6543 0.0000 0.0000 44220.7152 -222493.0778 160.8628 -266713.7930 -222160.0950 160.8628 -4385.1013 -2823.4468 921491.4634 -4385.1013 -2823.4468 |
| | |
| | ENERGY: 162 22512.7966 18508.1551 5697.2868 183.0029 -333201.7549 20887.8368 0.0000 0.0000 43070.6059 -222342.0708 156.6790 -265412.6768 -222160.6512 156.6790 -5004.0892 -2859.8085 921491.4634 -5004.0892 -2859.8085 |
| | |
| | ENERGY: 163 21937.9569 18346.8733 5696.1550 188.4548 -332367.9618 20884.5568 0.0000 0.0000 43005.6883 -222308.2767 156.4429 -265313.9650 -222160.0069 156.4429 -4776.8015 -2868.7097 921491.4634 -4776.8015 -2868.7097 |
| | |
| | ENERGY: 164 19652.7680 18261.0498 5702.5347 194.0208 -331566.7389 20861.8575 0.0000 0.0000 44426.5208 -222467.9873 161.6115 -266894.5081 -222170.2866 161.6115 -3836.0899 -2870.3792 921491.4634 -3836.0899 -2870.3792 |
| | |
| | ENERGY: 165 18074.0532 18343.8260 5716.1678 199.2019 -331182.1016 20849.6180 0.0000 0.0000 45425.8383 -222573.3963 165.2467 -267999.2346 -222152.3264 165.2467 -2737.3908 -2867.0414 921491.4634 -2737.3908 -2867.0414 |
| | |
| | ENERGY: 166 18979.6684 18650.1776 5734.9773 203.3279 -331406.1528 20870.8348 0.0000 0.0000 44483.6688 -222483.4980 161.8194 -266967.1668 -222150.3874 161.8194 -1964.2576 -2870.3019 921491.4634 -1964.2576 -2870.3019 |
| | |
| | ENERGY: 167 21026.8045 19216.3000 5755.9284 205.8790 -332211.4875 20917.5879 0.0000 0.0000 42775.7822 -222313.2055 155.6065 -265088.9877 -222149.9159 155.6065 -1671.1253 -2889.4763 921491.4634 -1671.1253 -2889.4763 |
| | |
| | ENERGY: 168 21619.4088 19999.7028 5775.3400 206.4577 -333381.8199 20963.3831 0.0000 0.0000 42492.3057 -222325.2218 154.5753 -264817.5275 -222149.1710 154.5753 -1735.9280 -2933.5329 921491.4634 -1735.9280 -2933.5329 |
| | |
| | ENERGY: 169 20648.4696 20870.4199 5789.9196 204.9277 -334595.7924 20994.5270 0.0000 0.0000 43600.1608 -222487.3677 158.6054 -266087.5285 -222132.8746 158.6054 -2095.8110 -2988.7108 921491.4634 -2095.8110 -2988.7108 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 170 20485.0056 21574.3909 5797.0568 201.1970 -335479.5262 21017.7606 0.0000 0.0000 43834.2435 -222569.8718 159.4569 -266404.1153 -222134.5759 159.4569 -2696.1713 -3030.4438 921491.4634 -2696.1713 -3030.4438 |
| | |
| | ENERGY: 171 22225.3586 21884.1805 5796.1370 195.5157 -335756.2442 21036.6997 0.0000 0.0000 42205.8342 -222412.5185 153.5332 -264618.3526 -222134.8972 153.5332 -3373.1216 -3035.2919 921491.4634 -3373.1216 -3035.2919 |
| | |
| | ENERGY: 172 23612.5031 21689.2955 5788.4237 188.3810 -335344.9933 21036.1588 0.0000 0.0000 40787.7087 -222242.5224 148.3745 -263030.2311 -222131.6236 148.3745 -3754.3780 -3004.4069 921491.4634 -3754.3780 -3004.4069 |
| | |
| | ENERGY: 173 22089.5134 21081.4699 5776.7019 180.5463 -334413.9350 21003.0067 0.0000 0.0000 41986.3813 -222296.3155 152.7349 -264282.6968 -222120.4969 152.7349 -3608.5301 -2944.3138 921491.4634 -3608.5301 -2944.3138 |
| | |
| | ENERGY: 174 18699.7968 20250.6948 5763.7536 172.7168 -333314.2523 20954.4481 0.0000 0.0000 44924.4784 -222548.3638 163.4229 -267472.8422 -222120.1040 163.4229 -3085.9796 -2871.4514 921491.4634 -3085.9796 -2871.4514 |
| | |
| | ENERGY: 175 17219.8792 19455.5803 5752.1508 165.6550 -332464.0964 20928.2732 0.0000 0.0000 46290.9951 -222651.5628 168.3939 -268942.5579 -222119.6942 168.3939 -2676.3115 -2794.3757 921491.4634 -2676.3115 -2794.3757 |
| | |
| | ENERGY: 176 19195.0506 18891.7753 5743.5910 160.0064 -332123.4865 20943.1731 0.0000 0.0000 44722.4849 -222467.4052 162.6881 -267189.8902 -222126.7138 162.6881 -2658.2194 -2727.4271 921491.4634 -2658.2194 -2727.4271 |
| | |
| | ENERGY: 177 21863.2834 18664.1913 5738.9499 156.2653 -332370.6067 20981.6081 0.0000 0.0000 42714.2247 -222252.0841 155.3826 -264966.3087 -222124.9784 155.3826 -2870.5843 -2681.7269 921491.4634 -2870.5843 -2681.7269 |
| | |
| | ENERGY: 178 21917.7751 18733.9772 5737.6261 154.5766 -332974.6594 21015.1713 0.0000 0.0000 43101.1117 -222314.4214 156.7900 -265415.5331 -222125.5717 156.7900 -2936.1191 -2665.6614 921491.4634 -2936.1191 -2665.6614 |
| | |
| | ENERGY: 179 20058.5722 19018.1053 5738.2715 154.9019 -333647.8246 21038.2589 0.0000 0.0000 45070.8754 -222568.8394 163.9555 -267639.7148 -222126.8820 163.9555 -2805.1795 -2668.2392 921491.4634 -2805.1795 -2668.2392 |
| | |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | TIMING: 180 CPU: 9.87538, 0.0422673/step Wall: 9.87538, 0.0422673/step, 0.00375709 hours remaining, 121.285156 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 180 19770.2988 19384.8142 5738.8359 156.9934 -334083.6843 21065.2542 0.0000 0.0000 45324.1865 -222643.3013 164.8769 -267967.4878 -222142.0142 164.8769 -2684.8225 -2671.2900 921491.4634 -2684.8225 -2671.2900 |
| | |
| | ENERGY: 181 22122.8076 19693.8200 5737.3517 160.4697 -334133.5273 21097.1031 0.0000 0.0000 42906.0150 -222415.9603 156.0803 -265321.9753 -222133.8538 156.0803 -2654.9822 -2656.6747 921491.4634 -2654.9822 -2656.6747 |
| | |
| | ENERGY: 182 23922.3303 19800.0824 5732.0769 164.8152 -333690.7052 21109.4822 0.0000 0.0000 40769.9972 -222191.9210 148.3100 -262961.9181 -222132.2459 148.3100 -2461.5140 -2635.6214 921491.4634 -2461.5140 -2635.6214 |
| | |
| | ENERGY: 183 22149.3165 19677.1534 5722.7638 169.5353 -332921.2523 21084.4527 0.0000 0.0000 41834.8096 -222283.2211 152.1835 -264118.0307 -222130.7194 152.1835 -1990.7607 -2626.4722 921491.4634 -1990.7607 -2626.4722 |
| | |
| | ENERGY: 184 18376.8279 19424.9892 5710.5491 174.1850 -332181.1850 21042.4044 0.0000 0.0000 44880.5440 -222571.6854 163.2631 -267452.2295 -222143.9904 163.2631 -1576.5277 -2645.1568 921491.4634 -1576.5277 -2645.1568 |
| | |
| | ENERGY: 185 16957.7210 19234.6862 5697.7264 178.4161 -331894.9800 21023.9091 0.0000 0.0000 46149.4924 -222653.0288 167.8792 -268802.5212 -222127.5422 167.8792 -1752.9180 -2679.1637 921491.4634 -1752.9180 -2679.1637 |
| | |
| | ENERGY: 186 19265.9963 19234.9590 5686.4376 181.9579 -332239.3456 21043.7046 0.0000 0.0000 44391.5826 -222434.7077 161.4844 -266826.2903 -222128.6272 161.4844 -2596.3834 -2731.3618 921491.4634 -2596.3834 -2731.3618 |
| | |
| | ENERGY: 187 22073.2724 19471.4356 5678.7422 184.6344 -333155.4013 21076.8754 0.0000 0.0000 42448.9971 -222221.4442 154.4178 -264670.4412 -222130.2725 154.4178 -3641.7796 -2802.0254 921491.4634 -3641.7796 -2802.0254 |
| | |
| | ENERGY: 188 22101.1783 19886.6844 5676.0143 186.3510 -334382.1052 21093.8549 0.0000 0.0000 43113.1516 -222324.8708 156.8338 -265438.0223 -222134.7897 156.8338 -4316.2093 -2886.9976 921491.4634 -4316.2093 -2886.9976 |
| | |
| | ENERGY: 189 20394.2497 20391.8676 5678.8887 187.1161 -335557.8055 21096.5431 0.0000 0.0000 45245.6339 -222563.5063 164.5912 -267809.1403 -222115.7655 164.5912 -4451.6415 -2950.0611 921491.4634 -4451.6415 -2950.0611 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 190 20342.0758 20848.4514 5686.3621 187.0170 -336318.0424 21106.5014 0.0000 0.0000 45533.2645 -222614.3701 165.6375 -268147.6346 -222115.4913 165.6375 -4141.9486 -2962.8213 921491.4634 -4141.9486 -2962.8213 |
| | |
| | ENERGY: 191 22534.8485 21157.2888 5696.5280 186.2620 -336418.6449 21124.8142 0.0000 0.0000 43330.7349 -222388.1684 157.6253 -265718.9033 -222113.2757 157.6253 -3471.5818 -2915.5041 921491.4634 -3471.5818 -2915.5041 |
| | |
| | ENERGY: 192 23768.4691 21244.3826 5706.8034 185.1526 -335813.8381 21125.0868 0.0000 0.0000 41560.2504 -222223.6934 151.1848 -263783.9438 -222108.0614 151.1848 -2412.4188 -2830.7320 921491.4634 -2412.4188 -2830.7320 |
| | |
| | ENERGY: 193 21710.8296 21097.1188 5714.9871 184.0575 -334710.7211 21092.8561 0.0000 0.0000 42578.8273 -222332.0447 154.8901 -264910.8720 -222093.3569 154.8901 -1181.3313 -2735.0188 921491.4634 -1181.3313 -2735.0188 |
| | |
| | ENERGY: 194 18383.3178 20711.5450 5719.3505 183.2868 -333491.7822 21054.0474 0.0000 0.0000 44867.8028 -222572.4320 163.2167 -267440.2348 -222091.5825 163.2167 -314.7428 -2651.3776 921491.4634 -314.7428 -2651.3776 |
| | |
| | ENERGY: 195 17581.6469 20170.0035 5719.7991 183.0843 -332603.0986 21048.1657 0.0000 0.0000 45307.7292 -222592.6700 164.8171 -267900.3991 -222090.9777 164.8171 -397.9135 -2592.6299 921491.4634 -397.9135 -2592.6299 |
| | |
| | ENERGY: 196 19755.8197 19594.9571 5717.4251 183.5648 -332318.9848 21082.7977 0.0000 0.0000 43603.5838 -222380.8367 158.6179 -265984.4205 -222095.7129 158.6179 -1480.5087 -2574.7489 921491.4634 -1480.5087 -2574.7489 |
| | |
| | ENERGY: 197 21700.3374 19122.7818 5714.1473 184.7203 -332667.5722 21129.4060 0.0000 0.0000 42574.3224 -222241.8568 154.8737 -264816.1792 -222086.1168 154.8737 -3040.6675 -2596.4886 921491.4634 -3040.6675 -2596.4886 |
| | |
| | ENERGY: 198 21223.9911 18800.3193 5711.3596 186.3643 -333384.8259 21161.1055 0.0000 0.0000 43911.2396 -222390.4465 159.7370 -266301.6861 -222089.8545 159.7370 -4381.6592 -2646.7462 921491.4634 -4381.6592 -2646.7462 |
| | |
| | ENERGY: 199 20113.3958 18634.4155 5710.3451 188.2377 -334151.2836 21182.1262 0.0000 0.0000 45722.9171 -222599.8462 166.3274 -268322.7633 -222092.7884 166.3274 -5152.2296 -2691.5272 921491.4634 -5152.2296 -2691.5272 |
| | |
| | LDB: ============= START OF LOAD BALANCING ============== 15.444 |
| | LDB: Largest compute 2888 load 0.060745 is 9.2% of average load 0.657590 |
| | LDB: Average compute 0.006571 is 1.0% of average load 0.657590 |
| | LDB: TIME 15.4458 LOAD: AVG 0.65759 MAX 1.76212 PROXIES: TOTAL 620 MAXPE 13 MAXPATCH 7 None MEM: 121.426 MB |
| | LDB: TIME 15.4468 LOAD: AVG 0.65759 MAX 1.70239 PROXIES: TOTAL 620 MAXPE 13 MAXPATCH 7 TorusLB MEM: 121.43 MB |
| | LDB: ============== END OF LOAD BALANCING =============== 15.4513 |
| | LDB: =============== DONE WITH MIGRATION ================ 15.4572 |
| | Info: useSync: 1 useProxySync: 0 |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | Info: Initial time: 48 CPUs 0.0418913 s/step 0.484853 days/ns 121.531 MB memory |
| | TIMING: 200 CPU: 10.7329, 0.042875/step Wall: 10.7329, 0.0428751/step, 0.00357292 hours remaining, 121.531250 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 200 21073.6760 18595.6399 5711.8768 190.0261 -334669.5752 21209.8688 0.0000 0.0000 45319.1256 -222569.3620 164.8585 -267888.4876 -222113.9087 164.8585 -5241.8142 -2703.6187 921491.4634 -5241.8142 -2703.6187 |
| | |
| | ENERGY: 201 23380.0997 18674.3347 5716.2823 191.4191 -334750.9832 21239.0655 0.0000 0.0000 43222.4347 -222327.3471 157.2313 -265549.7818 -222099.4807 157.2313 -4546.1716 -2661.1351 921491.4634 -4546.1716 -2661.1351 |
| | |
| | ENERGY: 202 23622.8086 18850.8470 5722.6001 192.1477 -334304.6749 21243.2121 0.0000 0.0000 42432.5173 -222240.5422 154.3578 -264673.0595 -222096.3073 154.3578 -3005.0642 -2587.9935 921491.4634 -3005.0642 -2587.9935 |
| | |
| | ENERGY: 203 20743.8786 19130.0458 5729.2420 192.0767 -333501.2020 21215.7659 0.0000 0.0000 44059.6539 -222430.5391 160.2769 -266490.1929 -222093.0191 160.2769 -1046.7988 -2512.4131 921491.4634 -1046.7988 -2512.4131 |
| | |
| | ENERGY: 204 17862.5761 19486.9694 5734.1484 191.2127 -332721.4991 21188.7695 0.0000 0.0000 45629.4326 -222628.3903 165.9873 -268257.8229 -222116.1096 165.9873 453.0624 -2462.2386 921491.4634 453.0624 -2462.2386 |
| | |
| | ENERGY: 205 18189.0282 19868.9611 5735.7175 189.6744 -332397.5146 21197.8576 0.0000 0.0000 44690.6782 -222525.5978 162.5724 -267216.2760 -222099.1921 162.5724 731.8982 -2447.6175 921491.4634 731.8982 -2447.6175 |
| | |
| | ENERGY: 206 20668.8420 20171.0209 5732.9833 187.6406 -332715.4488 21241.7779 0.0000 0.0000 42439.0175 -222274.1667 154.3815 -264713.1842 -222099.5714 154.3815 -230.5522 -2488.2213 921491.4634 -230.5522 -2488.2213 |
| | |
| | ENERGY: 207 21693.7667 20338.3095 5726.5457 185.3061 -333603.1291 21289.8378 0.0000 0.0000 42143.6521 -222225.7112 153.3070 -264369.3633 -222102.3599 153.3070 -1896.2851 -2585.9294 921491.4634 -1896.2851 -2585.9294 |
| | |
| | ENERGY: 208 20293.2424 20371.9050 5718.1595 182.8654 -334788.4905 21322.1905 0.0000 0.0000 44428.6001 -222471.5276 161.6190 -266900.1278 -222121.9722 161.6190 -3668.9889 -2719.7277 921491.4634 -3668.9889 -2719.7277 |
| | |
| | ENERGY: 209 19428.7946 20325.0128 5710.3412 180.5134 -335909.6022 21349.4415 0.0000 0.0000 46273.6706 -222641.8280 168.3309 -268915.4986 -222106.2362 168.3309 -5197.6832 -2836.5723 921491.4634 -5197.6832 -2836.5723 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 210 21385.1571 20194.2587 5705.3163 178.4613 -336615.0274 21385.0626 0.0000 0.0000 45251.4392 -222515.3322 164.6123 -267766.7714 -222107.5042 164.6123 -6091.2952 -2896.1640 921491.4634 -6091.2952 -2896.1640 |
| | |
| | ENERGY: 211 24099.1884 19985.8647 5704.9396 176.9104 -336667.2318 21415.0880 0.0000 0.0000 43031.7329 -222253.5078 156.5376 -265285.2407 -222106.2482 156.5376 -5900.2989 -2885.0668 921491.4634 -5900.2989 -2885.0668 |
| | |
| | ENERGY: 212 23739.2743 19730.8289 5710.0318 176.0352 -336012.9258 21412.5416 0.0000 0.0000 42995.1591 -222249.0547 156.4046 -265244.2138 -222103.5836 156.4046 -4424.0699 -2820.2618 921491.4634 -4424.0699 -2820.2618 |
| | |
| | ENERGY: 213 20150.2133 19524.5389 5720.1744 175.9509 -334874.1184 21380.5000 0.0000 0.0000 45418.7690 -222503.9719 165.2210 -267922.7409 -222096.9115 165.2210 -2174.2817 -2725.0411 921491.4634 -2174.2817 -2725.0411 |
| | |
| | ENERGY: 214 17315.5289 19421.7662 5733.3079 176.6829 -333644.7034 21358.3861 0.0000 0.0000 46958.4581 -222680.5731 170.8220 -269639.0313 -222093.1255 170.8220 -143.5556 -2625.9541 921491.4634 -143.5556 -2625.9541 |
| | |
| | ENERGY: 215 18210.4638 19441.9992 5746.5792 178.1495 -332786.8085 21379.5029 0.0000 0.0000 45302.6627 -222527.4513 164.7986 -267830.1140 -222090.6040 164.7986 784.0774 -2553.9911 921491.4634 784.0774 -2553.9911 |
| | |
| | ENERGY: 216 20973.4285 19522.5288 5756.9589 180.1773 -332559.4185 21436.4272 0.0000 0.0000 42442.1642 -222247.7336 154.3929 -264689.8978 -222073.0173 154.3929 421.0863 -2541.4842 921491.4634 421.0863 -2541.4842 |
| | |
| | ENERGY: 217 21778.3523 19581.4967 5762.2431 182.5520 -333009.7125 21497.2033 0.0000 0.0000 41983.6620 -222224.2030 152.7250 -264207.8650 -222063.5822 152.7250 -882.0772 -2598.6621 921491.4634 -882.0772 -2598.6621 |
| | |
| | ENERGY: 218 20165.8886 19540.0938 5761.2428 184.9931 -333855.2445 21546.5986 0.0000 0.0000 44178.6837 -222477.7439 160.7099 -266656.4276 -222068.0237 160.7099 -2627.9741 -2703.8971 921491.4634 -2627.9741 -2703.8971 |
| | |
| | ENERGY: 219 19429.8427 19413.3894 5754.3588 187.2450 -334777.3280 21596.8113 0.0000 0.0000 45751.9449 -222643.7359 166.4330 -268395.6808 -222072.5066 166.4330 -4457.6352 -2810.4207 921491.4634 -4457.6352 -2810.4207 |
| | |
| | TIMING: 220 CPU: 11.5332, 0.0400146/step Wall: 11.5332, 0.0400146/step, 0.00311225 hours remaining, 121.648438 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 220 21580.9044 19260.1049 5743.1680 189.1023 -335473.1948 21655.2569 0.0000 0.0000 44539.5950 -222505.0633 162.0228 -267044.6582 -222092.0381 162.0228 -5898.3232 -2876.6046 921491.4634 -5898.3232 -2876.6046 |
| | |
| | ENERGY: 221 24234.7422 19146.8176 5730.1608 190.4779 -335717.8451 21699.3578 0.0000 0.0000 42467.0340 -222249.2549 154.4834 -264716.2889 -222076.9592 154.4834 -6342.7031 -2884.3101 921491.4634 -6342.7031 -2884.3101 |
| | |
| | ENERGY: 222 23735.1293 19085.7223 5717.7683 191.2895 -335388.1207 21700.2396 0.0000 0.0000 42702.0440 -222255.9277 155.3383 -264957.9718 -222074.8579 155.3383 -5368.7404 -2838.6810 921491.4634 -5368.7404 -2838.6810 |
| | |
| | ENERGY: 223 20286.4277 19110.8370 5708.3530 191.5580 -334632.6107 21665.4402 0.0000 0.0000 45168.7531 -222501.2417 164.3115 -267669.9949 -222071.5614 164.3115 -3322.7601 -2753.8819 921491.4634 -3322.7601 -2753.8819 |
| | |
| | ENERGY: 224 17721.9519 19276.2978 5703.4616 191.3519 -333830.4501 21637.4112 0.0000 0.0000 46650.8814 -222649.0944 169.7031 -269299.9758 -222097.6872 169.7031 -1151.0411 -2650.6339 921491.4634 -1151.0411 -2650.6339 |
| | |
| | ENERGY: 225 18451.5168 19639.7284 5703.5480 190.8349 -333423.7202 21647.3840 0.0000 0.0000 45301.5867 -222489.1214 164.7947 -267790.7081 -222079.3121 164.7947 226.3671 -2563.8875 921491.4634 226.3671 -2563.8875 |
| | |
| | ENERGY: 226 20569.7343 20147.6250 5707.2426 190.0459 -333605.7942 21686.8513 0.0000 0.0000 43034.1715 -222270.1237 156.5465 -265304.2952 -222078.0405 156.5465 531.0157 -2526.2551 921491.4634 531.0157 -2526.2551 |
| | |
| | ENERGY: 227 21011.1402 20670.4325 5712.3889 189.0773 -334316.8944 21728.1432 0.0000 0.0000 42721.8006 -222283.9118 155.4102 -265005.7124 -222079.5109 155.4102 -104.5230 -2553.5120 921491.4634 -104.5230 -2553.5120 |
| | |
| | ENERGY: 228 19866.2693 21035.8066 5716.6474 188.0085 -335311.7140 21761.2076 0.0000 0.0000 44242.5601 -222501.2145 160.9423 -266743.7746 -222102.1921 160.9423 -1439.9518 -2625.9179 921491.4634 -1439.9518 -2625.9179 |
| | |
| | ENERGY: 229 19874.0585 21137.5283 5718.5468 187.0049 -336263.6722 21796.7269 0.0000 0.0000 44976.6260 -222573.1807 163.6126 -267549.8067 -222085.3695 163.6126 -3234.4024 -2710.6602 921491.4634 -3234.4024 -2710.6602 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 230 21999.2355 20926.2281 5717.1878 185.9793 -336837.7698 21834.5494 0.0000 0.0000 43751.1017 -222423.4879 159.1545 -266174.5896 -222087.8883 159.1545 -4902.2829 -2765.9414 921491.4634 -4902.2829 -2765.9414 |
| | |
| | ENERGY: 231 23806.6750 20470.3133 5713.0781 184.9081 -336793.4625 21849.6369 0.0000 0.0000 42506.4298 -222262.4214 154.6267 -264768.8512 -222088.9294 154.6267 -5730.7147 -2773.7591 921491.4634 -5730.7147 -2773.7591 |
| | |
| | ENERGY: 232 22812.6770 19886.6609 5707.7120 183.7528 -336071.4581 21819.9222 0.0000 0.0000 43315.5783 -222345.1548 157.5702 -265660.7331 -222097.6917 157.5702 -5301.5854 -2731.4564 921491.4634 -5301.5854 -2731.4564 |
| | |
| | ENERGY: 233 20035.6460 19318.2179 5703.4895 182.6166 -334888.6583 21760.6440 0.0000 0.0000 45350.1058 -222537.9385 164.9712 -267888.0443 -222089.1267 164.9712 -3899.2272 -2646.7324 921491.4634 -3899.2272 -2646.7324 |
| | |
| | ENERGY: 234 18553.5794 18856.0279 5702.3309 181.3403 -333641.9249 21712.8377 0.0000 0.0000 46049.1049 -222586.7038 167.5140 -268635.8087 -222085.8527 167.5140 -2187.7289 -2534.9866 921491.4634 -2187.7289 -2534.9866 |
| | |
| | ENERGY: 235 19419.0489 18603.4358 5705.8163 179.9141 -332788.7079 21702.5187 0.0000 0.0000 44750.5192 -222427.4551 162.7901 -267177.9742 -222082.7491 162.7901 -820.2301 -2429.5141 921491.4634 -820.2301 -2429.5141 |
| | |
| | ENERGY: 236 20566.0320 18629.1138 5714.2848 178.3398 -332585.1690 21721.4125 0.0000 0.0000 43477.4184 -222298.5679 158.1589 -265775.9863 -222072.4016 158.1589 -108.5595 -2371.6500 921491.4634 -108.5595 -2371.6500 |
| | |
| | ENERGY: 237 20195.9689 18940.2093 5726.8226 176.7463 -333067.6294 21748.9259 0.0000 0.0000 43898.3900 -222380.5664 159.6903 -266278.9564 -222062.7820 159.6903 -172.0378 -2373.1113 921491.4634 -172.0378 -2373.1113 |
| | |
| | ENERGY: 238 19419.4089 19404.0887 5740.6960 175.0131 -333963.8296 21778.8204 0.0000 0.0000 44901.2614 -222544.5412 163.3384 -267445.8026 -222065.5923 163.3384 -987.4710 -2425.4201 921491.4634 -987.4710 -2425.4201 |
| | |
| | ENERGY: 239 20428.8338 19846.5423 5752.8820 173.1947 -334966.1618 21816.6649 0.0000 0.0000 44416.4885 -222531.5556 161.5750 -266948.0441 -222068.3975 161.5750 -2385.0987 -2498.9999 921491.4634 -2385.0987 -2498.9999 |
| | |
| | TIMING: 240 CPU: 12.3043, 0.038555/step Wall: 12.3043, 0.038555/step, 0.00278452 hours remaining, 121.785156 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 240 22861.0302 20119.9139 5760.6893 171.4212 -335765.7265 21854.3404 0.0000 0.0000 42641.4957 -222356.8358 155.1180 -264998.3315 -222073.5380 155.1180 -3844.8868 -2568.3479 921491.4634 -3844.8868 -2568.3479 |
| | |
| | ENERGY: 241 23920.0145 20195.4927 5762.7110 169.9826 -336128.7093 21865.0210 0.0000 0.0000 41957.8906 -222257.5969 152.6313 -264215.4875 -222063.3725 152.6313 -4724.4973 -2616.3626 921491.4634 -4724.4973 -2616.3626 |
| | |
| | ENERGY: 242 22110.7913 20111.8306 5758.5335 169.0439 -335904.1904 21830.9795 0.0000 0.0000 43526.8506 -222396.1610 158.3387 -265923.0116 -222063.0164 158.3387 -4623.2237 -2633.1160 921491.4634 -4623.2237 -2633.1160 |
| | |
| | ENERGY: 243 19462.3692 19969.6551 5749.3604 168.8702 -335233.0557 21770.4025 0.0000 0.0000 45537.0446 -222575.3537 165.6513 -268112.3982 -222061.0978 165.6513 -3760.4125 -2614.6405 921491.4634 -3760.4125 -2614.6405 |
| | |
| | ENERGY: 244 18822.2260 19849.3997 5737.4537 169.6532 -334481.8845 21720.4949 0.0000 0.0000 45629.1531 -222553.5038 165.9863 -268182.6570 -222078.1612 165.9863 -2667.6687 -2573.1561 921491.4634 -2667.6687 -2573.1561 |
| | |
| | ENERGY: 245 20148.1961 19811.7587 5725.7781 171.4557 -334086.9157 21701.1688 0.0000 0.0000 44168.5218 -222360.0366 160.6729 -266528.5584 -222068.0813 160.6729 -1771.6473 -2533.5234 921491.4634 -1771.6473 -2533.5234 |
| | |
| | ENERGY: 246 20878.5017 19853.6939 5716.8933 174.1556 -334212.3936 21705.0174 0.0000 0.0000 43600.4183 -222283.7135 158.6063 -265884.1318 -222066.8254 158.6063 -1173.7392 -2523.3686 921491.4634 -1173.7392 -2523.3686 |
| | |
| | ENERGY: 247 19868.4867 19979.6330 5712.7407 177.5411 -334801.5170 21719.7786 0.0000 0.0000 44912.1917 -222431.1452 163.3782 -267343.3369 -222067.5912 163.3782 -982.9437 -2552.5657 921491.4634 -982.9437 -2552.5657 |
| | |
| | ENERGY: 248 19035.4593 20164.4233 5713.8463 181.3143 -335622.4632 21746.3573 0.0000 0.0000 46185.9375 -222595.1252 168.0117 -268781.0627 -222089.7508 168.0117 -1359.0576 -2608.2529 921491.4634 -1359.0576 -2608.2529 |
| | |
| | ENERGY: 249 20484.3128 20353.6233 5719.1642 185.0799 -336432.3000 21788.8499 0.0000 0.0000 45370.8114 -222530.4586 165.0465 -267901.2699 -222082.3334 165.0465 -2307.9148 -2671.1193 921491.4634 -2307.9148 -2671.1193 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 250 23155.2083 20422.5426 5726.1033 188.5681 -336906.8199 21832.8661 0.0000 0.0000 43252.1496 -222329.3818 157.3394 -265581.5314 -222083.7240 157.3394 -3365.1967 -2722.3498 921491.4634 -3365.1967 -2722.3498 |
| | |
| | ENERGY: 251 24002.1568 20302.6271 5731.6603 191.5295 -336816.0983 21849.8046 0.0000 0.0000 42475.2093 -222263.1107 154.5131 -264738.3200 -222084.1988 154.5131 -3958.0486 -2753.0573 921491.4634 -3958.0486 -2753.0573 |
| | |
| | ENERGY: 252 21994.9168 20013.1909 5733.2576 193.8023 -336092.6061 21826.8684 0.0000 0.0000 43905.3382 -222425.2319 159.7156 -266330.5701 -222090.7183 159.7156 -3843.4356 -2757.9750 921491.4634 -3843.4356 -2757.9750 |
| | |
| | ENERGY: 253 19499.8505 19667.1357 5729.5534 195.2412 -334976.5333 21783.9874 0.0000 0.0000 45520.0008 -222580.7644 165.5893 -268100.7652 -222082.1440 165.5893 -3300.0346 -2735.7128 921491.4634 -3300.0346 -2735.7128 |
| | |
| | ENERGY: 254 19073.0500 19348.2376 5720.5049 195.9623 -333839.0687 21752.5856 0.0000 0.0000 45220.9235 -222527.8049 164.5013 -267748.7284 -222079.7457 164.5013 -2707.0840 -2696.1297 921491.4634 -2707.0840 -2696.1297 |
| | |
| | ENERGY: 255 20324.1850 19109.3992 5707.6106 196.0621 -333099.2498 21746.0852 0.0000 0.0000 43667.4360 -222348.4716 158.8501 -266015.9077 -222077.8279 158.8501 -2282.4303 -2662.6956 921491.4634 -2282.4303 -2662.6956 |
| | |
| | ENERGY: 256 20899.3996 18950.9302 5693.4563 195.6571 -332974.8779 21757.6102 0.0000 0.0000 43181.1834 -222296.6411 157.0813 -265477.8244 -222070.6710 157.0813 -2042.1490 -2664.4614 921491.4634 -2042.1490 -2664.4614 |
| | |
| | ENERGY: 257 20029.5341 18878.1506 5681.1805 194.7976 -333480.4739 21780.1831 0.0000 0.0000 44488.5776 -222428.0505 161.8372 -266916.6281 -222059.7305 161.8372 -2035.4847 -2692.1158 921491.4634 -2035.4847 -2692.1158 |
| | |
| | ENERGY: 258 19453.5599 18882.0310 5673.2957 193.6683 -334372.4104 21817.4393 0.0000 0.0000 45796.2970 -222556.1192 166.5943 -268352.4162 -222061.4035 166.5943 -2331.1780 -2737.1440 921491.4634 -2331.1780 -2737.1440 |
| | |
| | ENERGY: 259 20717.7534 18984.0777 5671.3054 192.3771 -335369.0366 21870.9391 0.0000 0.0000 45431.1902 -222501.3937 165.2662 -267932.5839 -222063.3096 165.2662 -2890.2878 -2780.4028 921491.4634 -2890.2878 -2780.4028 |
| | |
| | TIMING: 260 CPU: 13.0864, 0.0391055/step Wall: 13.0864, 0.0391055/step, 0.00260703 hours remaining, 121.843750 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 260 22744.9574 19188.2359 5675.1923 191.0389 -336169.1122 21924.7194 0.0000 0.0000 44083.4417 -222361.5266 160.3634 -266444.9683 -222069.0817 160.3634 -3407.4563 -2810.9337 921491.4634 -3407.4563 -2810.9337 |
| | |
| | ENERGY: 261 23215.5787 19485.4675 5683.6461 189.7693 -336523.2141 21953.3152 0.0000 0.0000 43676.0069 -222319.4304 158.8813 -265995.4372 -222052.1234 158.8813 -3555.3356 -2822.7949 921491.4634 -3555.3356 -2822.7949 |
| | |
| | ENERGY: 262 21606.2888 19814.6848 5694.0705 188.7113 -336291.1640 21947.5429 0.0000 0.0000 44601.6088 -222438.2570 162.2484 -267039.8658 -222051.8750 162.2484 -3214.6387 -2810.3227 921491.4634 -3214.6387 -2810.3227 |
| | |
| | ENERGY: 263 19781.1119 20140.5666 5703.8152 187.9434 -335614.1845 21924.4016 0.0000 0.0000 45349.7616 -222526.5843 164.9700 -267876.3458 -222050.4590 164.9700 -2647.6917 -2773.2675 921491.4634 -2647.6917 -2773.2675 |
| | |
| | ENERGY: 264 19385.1882 20436.4270 5710.7000 187.5039 -334855.2455 21907.7126 0.0000 0.0000 44751.4781 -222476.2357 162.7936 -267227.7138 -222068.5941 162.7936 -2191.1151 -2723.4739 921491.4634 -2191.1151 -2723.4739 |
| | |
| | ENERGY: 265 19946.7974 20681.9816 5713.6291 187.4379 -334394.8533 21905.9416 0.0000 0.0000 43607.6381 -222351.4276 158.6326 -265959.0657 -222053.6523 158.6326 -2037.9823 -2683.5641 921491.4634 -2037.9823 -2683.5641 |
| | |
| | ENERGY: 266 20048.7569 20788.8563 5712.1376 187.6124 -334398.6785 21914.4103 0.0000 0.0000 43399.3699 -222347.5353 157.8750 -265746.9052 -222053.7087 157.8750 -2130.6521 -2664.5556 921491.4634 -2130.6521 -2664.5556 |
| | |
| | ENERGY: 267 19648.0656 20691.2570 5707.0630 187.8487 -334830.7737 21930.7657 0.0000 0.0000 44220.2032 -222445.5705 160.8609 -266665.7737 -222055.0654 160.8609 -2435.3541 -2662.6265 921491.4634 -2435.3541 -2662.6265 |
| | |
| | ENERGY: 268 19962.8907 20375.7486 5700.1976 187.9273 -335513.0358 21959.0541 0.0000 0.0000 44823.5281 -222503.6893 163.0557 -267327.2174 -222075.3839 163.0557 -2903.1581 -2658.5635 921491.4634 -2903.1581 -2658.5635 |
| | |
| | ENERGY: 269 21396.7620 19927.1775 5694.0435 187.7629 -336220.2944 21997.1421 0.0000 0.0000 44586.4999 -222430.9065 162.1934 -267017.4064 -222065.5171 162.1934 -3401.3952 -2647.2543 921491.4634 -3401.3952 -2647.2543 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 270 22620.1892 19450.9318 5690.3217 187.1610 -336649.8948 22028.7205 0.0000 0.0000 44307.9859 -222364.5847 161.1803 -266672.5706 -222066.3542 161.1803 -3583.3400 -2617.6996 921491.4634 -3583.3400 -2617.6996 |
| | |
| | ENERGY: 271 22345.5921 19078.8240 5690.0252 186.1604 -336571.1390 22035.1742 0.0000 0.0000 44829.4102 -222405.9530 163.0771 -267235.3632 -222066.2717 163.0771 -3261.2492 -2569.2622 921491.4634 -3261.2492 -2569.2622 |
| | |
| | ENERGY: 272 21021.5638 18896.0790 5692.8312 184.9332 -335920.8080 22014.9738 0.0000 0.0000 45607.6706 -222502.7565 165.9082 -268110.4270 -222080.6036 165.9082 -2551.9484 -2501.8379 921491.4634 -2551.9484 -2501.8379 |
| | |
| | ENERGY: 273 20123.1939 18932.9114 5697.5160 183.8526 -334924.7703 21985.4550 0.0000 0.0000 45502.6939 -222499.1475 165.5263 -268001.8413 -222068.2241 165.5263 -1837.1947 -2434.6754 921491.4634 -1837.1947 -2434.6754 |
| | |
| | ENERGY: 274 20074.6960 19121.4803 5701.6848 183.0073 -333930.8194 21965.2292 0.0000 0.0000 44478.5090 -222406.2128 161.8006 -266884.7218 -222066.1198 161.8006 -1366.4499 -2384.6222 921491.4634 -1366.4499 -2384.6222 |
| | |
| | ENERGY: 275 20005.3794 19374.0577 5703.3466 182.5381 -333317.5223 21960.7430 0.0000 0.0000 43741.9571 -222349.5003 159.1212 -266091.4574 -222064.8869 159.1212 -1269.7276 -2374.8622 921491.4634 -1269.7276 -2374.8622 |
| | |
| | ENERGY: 276 19401.8093 19594.7430 5701.2587 182.4912 -333291.3667 21970.9612 0.0000 0.0000 44028.5005 -222411.6030 160.1636 -266440.1035 -222072.3289 160.1636 -1580.0346 -2417.5457 921491.4634 -1580.0346 -2417.5457 |
| | |
| | ENERGY: 277 19149.2738 19724.7171 5695.5249 182.9405 -333863.7952 21997.1613 0.0000 0.0000 44632.7707 -222481.4070 162.3618 -267114.1776 -222060.6849 162.3618 -2311.7302 -2498.0470 921491.4634 -2311.7302 -2498.0470 |
| | |
| | ENERGY: 278 20199.4490 19713.7885 5686.9160 183.6594 -334820.4717 22041.2690 0.0000 0.0000 44532.2060 -222463.1839 161.9959 -266995.3899 -222062.8915 161.9959 -3254.7952 -2593.7398 921491.4634 -3254.7952 -2593.7398 |
| | |
| | ENERGY: 279 21984.3696 19593.9646 5677.5212 184.5196 -335887.9667 22096.3491 0.0000 0.0000 43975.0352 -222376.2072 159.9691 -266351.2425 -222064.6821 159.9691 -4044.3458 -2682.8320 921491.4634 -4044.3458 -2682.8320 |
| | |
| | TIMING: 280 CPU: 13.8831, 0.0398363/step Wall: 13.8831, 0.0398363/step, 0.00243444 hours remaining, 121.894531 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 280 22859.3393 19458.4610 5670.0060 185.3908 -336751.9832 22145.0672 0.0000 0.0000 44066.6808 -222367.0380 160.3025 -266433.7188 -222072.8218 160.3025 -4286.3737 -2747.9979 921491.4634 -4286.3737 -2747.9979 |
| | |
| | ENERGY: 281 22172.6123 19445.1383 5667.0621 186.2214 -337153.8177 22172.0507 0.0000 0.0000 45063.1961 -222447.5368 163.9275 -267510.7329 -222064.0646 163.9275 -3881.2149 -2782.4729 921491.4634 -3881.2149 -2782.4729 |
| | |
| | ENERGY: 282 20943.7869 19615.5499 5669.9828 186.8367 -336941.6203 22176.6951 0.0000 0.0000 45823.3081 -222525.4609 166.6926 -268348.7690 -222062.5356 166.6926 -2992.1872 -2779.2101 921491.4634 -2992.1872 -2779.2101 |
| | |
| | ENERGY: 283 20432.0732 19966.6662 5678.8168 187.1640 -336250.9826 22170.9946 0.0000 0.0000 45328.8472 -222486.4207 164.8939 -267815.2679 -222060.0076 164.8939 -2008.6287 -2748.1003 921491.4634 -2008.6287 -2748.1003 |
| | |
| | ENERGY: 284 20506.3480 20401.8841 5692.0860 187.1352 -335411.9222 22166.2112 0.0000 0.0000 44071.4558 -222386.8020 160.3198 -266458.2577 -222060.9640 160.3198 -1267.1926 -2712.3406 921491.4634 -1267.1926 -2712.3406 |
| | |
| | ENERGY: 285 20203.2789 20789.9684 5707.3594 186.7150 -334826.4599 22166.9413 0.0000 0.0000 43418.2682 -222353.9287 157.9437 -265772.1969 -222052.9710 157.9437 -1010.7869 -2700.0678 921491.4634 -1010.7869 -2700.0678 |
| | |
| | ENERGY: 286 19396.5962 20966.5766 5721.5060 185.8234 -334657.5399 22176.6046 0.0000 0.0000 43785.6833 -222424.7497 159.2803 -266210.4330 -222053.5877 159.2803 -1306.7000 -2717.2675 921491.4634 -1306.7000 -2717.2675 |
| | |
| | ENERGY: 287 19176.1000 20856.8064 5731.9375 184.4719 -334917.4997 22200.2034 0.0000 0.0000 44282.9329 -222485.0475 161.0891 -266767.9805 -222055.1681 161.0891 -2148.9595 -2753.3422 921491.4634 -2148.9595 -2753.3422 |
| | |
| | ENERGY: 288 20263.2012 20475.3153 5736.9587 182.7339 -335467.6615 22237.8151 0.0000 0.0000 44116.9844 -222454.6529 160.4855 -266571.6373 -222066.3214 160.4855 -3310.5592 -2790.1115 921491.4634 -3310.5592 -2790.1115 |
| | |
| | ENERGY: 289 21886.4882 19928.7260 5736.1936 180.7564 -336126.2405 22278.9807 0.0000 0.0000 43733.4541 -222381.6415 159.0903 -266115.0956 -222061.6500 159.0903 -4368.9965 -2809.8542 921491.4634 -4368.9965 -2809.8542 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 290 22615.9998 19325.5440 5730.3311 178.6977 -336570.8019 22308.1289 0.0000 0.0000 44027.4321 -222384.6683 160.1597 -266412.1004 -222062.8568 160.1597 -4815.3500 -2796.0162 921491.4634 -4815.3500 -2796.0162 |
| | |
| | ENERGY: 291 22115.7839 18802.2933 5721.4154 176.7650 -336553.7206 22315.4794 0.0000 0.0000 44963.1036 -222458.8798 163.5634 -267421.9834 -222062.5896 163.5634 -4450.7036 -2738.1134 921491.4634 -4450.7036 -2738.1134 |
| | |
| | ENERGY: 292 21262.5843 18472.3904 5712.2464 175.1755 -335986.5709 22302.7878 0.0000 0.0000 45560.3779 -222501.0086 165.7361 -268061.3864 -222071.8891 165.7361 -3435.3772 -2639.3018 921491.4634 -3435.3772 -2639.3018 |
| | |
| | ENERGY: 293 20783.4321 18411.7161 5705.7285 174.1490 -335092.1566 22279.0202 0.0000 0.0000 45283.4593 -222454.6515 164.7288 -267738.1109 -222060.8340 164.7288 -2166.5929 -2517.1349 921491.4634 -2166.5929 -2517.1349 |
| | |
| | ENERGY: 294 20398.5667 18589.6270 5703.5823 173.8107 -334178.3838 22253.9781 0.0000 0.0000 44662.2701 -222396.5488 162.4691 -267058.8190 -222058.2144 162.4691 -1006.5350 -2405.5301 921491.4634 -1006.5350 -2405.5301 |
| | |
| | ENERGY: 295 19706.6353 18924.3490 5706.2285 174.2146 -333601.6156 22236.5512 0.0000 0.0000 44449.6067 -222404.0302 161.6955 -266853.6369 -222056.8361 161.6955 -311.4100 -2335.0524 921491.4634 -311.4100 -2335.0524 |
| | |
| | ENERGY: 296 19122.8724 19301.4524 5712.5957 175.3101 -333575.8159 22236.0011 0.0000 0.0000 44573.6031 -222453.9811 162.1465 -267027.5841 -222066.8802 162.1465 -347.1458 -2322.9443 921491.4634 -347.1458 -2322.9443 |
| | |
| | ENERGY: 297 19439.7312 19641.8068 5720.7207 176.9781 -334148.2036 22258.1373 0.0000 0.0000 44466.2669 -222444.5625 161.7561 -266910.8295 -222050.1741 161.7561 -1189.5544 -2359.1103 921491.4634 -1189.5544 -2359.1103 |
| | |
| | ENERGY: 298 20578.4927 19886.6714 5727.8956 178.9491 -335136.6745 22299.0220 0.0000 0.0000 44067.5434 -222398.1003 160.3056 -266465.6437 -222052.8928 160.3056 -2519.1331 -2427.9653 921491.4634 -2519.1331 -2427.9653 |
| | |
| | ENERGY: 299 21598.9671 20050.9644 5731.9458 180.9390 -336266.1324 22345.9422 0.0000 0.0000 43977.6468 -222379.7270 159.9786 -266357.3738 -222055.7922 159.9786 -3820.2132 -2506.3170 921491.4634 -3820.2132 -2506.3170 |
| | |
| | LDB: ============= START OF LOAD BALANCING ============== 19.409 |
| | LDB: Largest compute 2888 load 0.073760 is 9.5% of average load 0.778030 |
| | LDB: Average compute 0.008017 is 1.0% of average load 0.778030 |
| | LDB: TIME 19.4108 LOAD: AVG 0.77803 MAX 1.75393 PROXIES: TOTAL 620 MAXPE 13 MAXPATCH 7 None MEM: 121.961 MB |
| | LDB: TIME 19.4112 LOAD: AVG 0.77803 MAX 1.75393 PROXIES: TOTAL 620 MAXPE 13 MAXPATCH 7 RefineTorusLB MEM: 121.961 MB |
| | LDB: TIME 19.4119 LOAD: AVG 0.77803 MAX 1.75393 PROXIES: TOTAL 621 MAXPE 14 MAXPATCH 7 RefineTorusLB MEM: 121.961 MB |
| | LDB: ============== END OF LOAD BALANCING =============== 19.415 |
| | Info: useSync: 1 useProxySync: 0 |
| | LDB: =============== DONE WITH MIGRATION ================ 19.4196 |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | Info: Initial time: 48 CPUs 0.0395053 s/step 0.457237 days/ns 121.977 MB memory |
| | TIMING: 300 CPU: 14.6942, 0.0405524/step Wall: 14.6942, 0.0405524/step, 0.00225291 hours remaining, 121.976562 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 300 21870.0048 20174.1765 5731.6708 182.6814 -337209.1304 22385.3440 0.0000 0.0000 44423.8167 -222441.4362 161.6016 -266865.2529 -222075.9267 161.6016 -4600.9451 -2563.5590 921491.4634 -4600.9451 -2563.5590 |
| | |
| | ENERGY: 301 21754.7852 20299.7624 5727.3862 184.0326 -337664.4293 22409.5305 0.0000 0.0000 44817.7716 -222471.1608 163.0347 -267288.9324 -222058.6911 163.0347 -4657.9084 -2584.2564 921491.4634 -4657.9084 -2584.2564 |
| | |
| | ENERGY: 302 21723.0598 20395.7615 5720.2605 184.8669 -337482.1727 22416.7786 0.0000 0.0000 44599.3038 -222442.1415 162.2400 -267041.4453 -222056.6456 162.2400 -3958.8759 -2554.2754 921491.4634 -3958.8759 -2554.2754 |
| | |
| | ENERGY: 303 21512.4996 20430.0519 5712.5289 185.2189 -336784.3581 22409.0456 0.0000 0.0000 44154.7385 -222380.2747 160.6228 -266535.0132 -222053.7850 160.6228 -2717.3017 -2488.0286 921491.4634 -2717.3017 -2488.0286 |
| | |
| | ENERGY: 304 20579.4531 20379.5850 5706.6114 185.2152 -335894.8852 22392.1549 0.0000 0.0000 44259.6022 -222392.2633 161.0043 -266651.8655 -222063.0502 161.0043 -1310.7363 -2411.4919 921491.4634 -1310.7363 -2411.4919 |
| | |
| | ENERGY: 305 19294.1979 20267.1879 5704.5651 185.0749 -335183.6817 22377.8290 0.0000 0.0000 44903.5896 -222451.2373 163.3469 -267354.8269 -222048.5583 163.3469 -285.3488 -2359.7710 921491.4634 -285.3488 -2359.7710 |
| | |
| | ENERGY: 306 18813.5837 20091.4550 5706.8795 184.8688 -334860.8927 22379.9558 0.0000 0.0000 45195.6308 -222488.5192 164.4093 -267684.1500 -222048.5374 164.4093 -34.3604 -2342.9372 921491.4634 -34.3604 -2342.9372 |
| | |
| | ENERGY: 307 19699.7992 19880.3042 5712.8840 184.6542 -334993.5636 22404.4379 0.0000 0.0000 44676.1663 -222435.3178 162.5196 -267111.4841 -222049.8963 162.5196 -686.6293 -2361.9499 921491.4634 -686.6293 -2361.9499 |
| | |
| | ENERGY: 308 21066.5611 19666.1357 5720.7571 184.4251 -335494.9317 22443.1468 0.0000 0.0000 44039.4840 -222374.4219 160.2035 -266413.9059 -222059.5592 160.2035 -1960.5846 -2406.5674 921491.4634 -1960.5846 -2406.5674 |
| | |
| | ENERGY: 309 21696.0211 19507.2028 5728.2475 184.2103 -336170.7825 22480.6365 0.0000 0.0000 44190.3982 -222384.0661 160.7525 -266574.4643 -222049.4381 160.7525 -3383.0314 -2467.8816 921491.4634 -3383.0314 -2467.8816 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 310 21508.7408 19421.0305 5732.7601 183.9054 -336693.1309 22505.6819 0.0000 0.0000 44871.0736 -222469.9384 163.2286 -267341.0121 -222051.8406 163.2286 -4424.6726 -2515.2209 921491.4634 -4424.6726 -2515.2209 |
| | |
| | ENERGY: 311 21459.6875 19421.2589 5732.5598 183.4889 -336797.8472 22514.8836 0.0000 0.0000 44987.0385 -222498.9300 163.6505 -267485.9685 -222052.4485 163.6505 -4795.7999 -2523.0950 921491.4634 -4795.7999 -2523.0950 |
| | |
| | ENERGY: 312 21894.2728 19475.0795 5727.0419 182.9540 -336390.1468 22507.5531 0.0000 0.0000 44171.6455 -222431.6000 160.6843 -266603.2455 -222063.8650 160.6843 -4390.5601 -2479.7491 921491.4634 -4390.5601 -2479.7491 |
| | |
| | ENERGY: 313 21935.6795 19529.7395 5717.1345 182.3598 -335632.7557 22482.8535 0.0000 0.0000 43440.0820 -222344.9070 158.0231 -265784.9890 -222050.3550 158.0231 -3324.4244 -2406.1134 921491.4634 -3324.4244 -2406.1134 |
| | |
| | ENERGY: 314 20774.0055 19507.1813 5704.6270 181.6520 -334800.1798 22445.3500 0.0000 0.0000 43813.6005 -222373.7635 159.3818 -266187.3640 -222047.4629 159.3818 -1862.2060 -2326.9755 921491.4634 -1862.2060 -2326.9755 |
| | |
| | ENERGY: 315 19161.0837 19408.2595 5692.2137 180.8664 -334232.6978 22410.6717 0.0000 0.0000 44907.5180 -222472.0849 163.3612 -267379.6028 -222045.4924 163.3612 -549.3601 -2270.2399 921491.4634 -549.3601 -2270.2399 |
| | |
| | ENERGY: 316 18669.3945 19303.6231 5682.5289 180.0729 -334171.6054 22398.2463 0.0000 0.0000 45428.5048 -222509.2349 165.2564 -267937.7397 -222061.4266 165.2564 64.6499 -2251.7740 921491.4634 64.6499 -2251.7740 |
| | |
| | ENERGY: 317 19739.5702 19309.4466 5677.5280 179.4127 -334705.1423 22415.9072 0.0000 0.0000 44959.2871 -222423.9905 163.5495 -267383.2776 -222045.9480 163.5495 -296.1192 -2282.4033 921491.4634 -296.1192 -2282.4033 |
| | |
| | ENERGY: 318 21109.3770 19471.3026 5677.4851 178.9389 -335674.8152 22454.0207 0.0000 0.0000 44425.4919 -222358.1990 161.6077 -266783.6909 -222047.9981 161.6077 -1378.4286 -2356.1387 921491.4634 -1378.4286 -2356.1387 |
| | |
| | ENERGY: 319 21567.4466 19787.0299 5681.4421 178.7482 -336800.9411 22496.4015 0.0000 0.0000 44691.2498 -222398.6231 162.5745 -267089.8728 -222051.3321 162.5745 -2725.8909 -2457.1789 921491.4634 -2725.8909 -2457.1789 |
| | |
| | TIMING: 320 CPU: 15.4718, 0.0388849/step Wall: 15.4718, 0.0388849/step, 0.00194424 hours remaining, 121.976562 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 320 21393.4025 20196.2641 5687.3976 178.9164 -337737.4264 22532.3985 0.0000 0.0000 45250.5561 -222498.4913 164.6091 -267749.0474 -222075.5840 164.6091 -3895.6134 -2553.4687 921491.4634 -3895.6134 -2553.4687 |
| | |
| | ENERGY: 321 21615.1864 20628.0162 5693.0809 179.5142 -338180.7445 22557.2063 0.0000 0.0000 45018.8442 -222488.8964 163.7662 -267507.7406 -222063.3644 163.7662 -4609.1456 -2621.4102 921491.4634 -4609.1456 -2621.4102 |
| | |
| | ENERGY: 322 22179.0144 20957.0426 5696.1856 180.4967 -337965.1444 22564.9410 0.0000 0.0000 43989.5730 -222397.8911 160.0220 -266387.4641 -222062.9153 160.0220 -4596.8056 -2640.4094 921491.4634 -4596.8056 -2640.4094 |
| | |
| | ENERGY: 323 21976.6897 21085.8102 5695.4507 181.7999 -337193.3788 22550.6856 0.0000 0.0000 43361.5196 -222341.4230 157.7373 -265702.9427 -222060.8556 157.7373 -3808.2567 -2616.5977 921491.4634 -3808.2567 -2616.5977 |
| | |
| | ENERGY: 324 20558.4761 20952.0293 5690.8584 183.3004 -336169.5942 22520.4575 0.0000 0.0000 43857.2613 -222407.2110 159.5407 -266264.4724 -222068.0735 159.5407 -2506.6119 -2573.6438 921491.4634 -2506.6119 -2573.6438 |
| | |
| | ENERGY: 325 19096.1323 20584.7496 5683.7438 184.8439 -335296.3213 22493.9398 0.0000 0.0000 44763.3911 -222489.5209 162.8369 -267252.9119 -222060.3720 162.8369 -1263.9111 -2529.5792 921491.4634 -1263.9111 -2529.5792 |
| | |
| | ENERGY: 326 18959.5938 20052.8130 5675.9635 186.2076 -334819.1488 22490.3115 0.0000 0.0000 44971.8023 -222482.4570 163.5951 -267454.2593 -222058.9047 163.5951 -572.0336 -2502.9115 921491.4634 -572.0336 -2502.9115 |
| | |
| | ENERGY: 327 20020.7534 19506.2900 5669.7128 187.2137 -334850.6673 22512.9188 0.0000 0.0000 44550.7086 -222403.0699 162.0632 -266953.7785 -222059.4380 162.0632 -657.4461 -2506.4663 921491.4634 -657.4461 -2506.4663 |
| | |
| | ENERGY: 328 20934.1884 19092.0171 5666.7499 187.7398 -335302.6897 22549.6593 0.0000 0.0000 44493.1922 -222379.1430 161.8540 -266872.3352 -222061.0747 161.8540 -1393.1548 -2547.2996 921491.4634 -1393.1548 -2547.2996 |
| | |
| | ENERGY: 329 21066.6742 18910.0951 5668.0570 187.7545 -335995.7055 22586.8754 0.0000 0.0000 45124.2681 -222451.9812 164.1497 -267576.2493 -222058.7434 164.1497 -2499.2633 -2611.0049 921491.4634 -2499.2633 -2611.0049 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 330 21142.7007 18933.5126 5673.2007 187.2568 -336565.5451 22617.6914 0.0000 0.0000 45494.9636 -222516.2193 165.4982 -268011.1829 -222061.4391 165.4982 -3602.9905 -2673.3204 921491.4634 -3602.9905 -2673.3204 |
| | |
| | ENERGY: 331 21864.7038 19091.0708 5680.9153 186.3259 -336734.4740 22637.2162 0.0000 0.0000 44806.1581 -222468.0838 162.9925 -267274.2419 -222062.7784 162.9925 -4373.8016 -2707.8834 921491.4634 -4373.8016 -2707.8834 |
| | |
| | ENERGY: 332 22513.8668 19292.8718 5689.3406 185.0889 -336382.7815 22636.3514 0.0000 0.0000 43697.5598 -222367.7023 158.9597 -266065.2621 -222061.2216 158.9597 -4514.4691 -2704.6435 921491.4634 -4514.4691 -2704.6435 |
| | |
| | ENERGY: 333 21854.9817 19482.8152 5696.6516 183.7304 -335680.8656 22608.9356 0.0000 0.0000 43501.1621 -222352.5890 158.2453 -265853.7511 -222051.5903 158.2453 -3943.2354 -2666.1409 921491.4634 -3943.2354 -2666.1409 |
| | |
| | ENERGY: 334 20023.4423 19603.2943 5701.0460 182.3857 -334879.6373 22564.8303 0.0000 0.0000 44357.2215 -222447.4172 161.3594 -266804.6388 -222048.9310 161.3594 -2855.2473 -2607.1555 921491.4634 -2855.2473 -2607.1555 |
| | |
| | ENERGY: 335 18726.9033 19647.0830 5701.6424 181.1967 -334325.1971 22528.7009 0.0000 0.0000 45026.5370 -222513.1339 163.7942 -267539.6709 -222046.9359 163.7942 -1752.9342 -2542.5394 921491.4634 -1752.9342 -2542.5394 |
| | |
| | ENERGY: 336 19127.8686 19639.1397 5698.6016 180.2733 -334271.0317 22519.6724 0.0000 0.0000 44649.5644 -222455.9118 162.4228 -267105.4762 -222055.0008 162.4228 -1093.3923 -2488.7998 921491.4634 -1093.3923 -2488.7998 |
| | |
| | ENERGY: 337 20420.1425 19649.7442 5693.3307 179.7334 -334823.8028 22536.3943 0.0000 0.0000 43995.4917 -222348.9659 160.0435 -266344.4576 -222039.6722 160.0435 -1064.6029 -2460.4935 921491.4634 -1064.6029 -2460.4935 |
| | |
| | ENERGY: 338 21007.5730 19722.4983 5687.5574 179.5423 -335808.1049 22564.1826 0.0000 0.0000 44285.8163 -222360.9351 161.0996 -266646.7514 -222040.9230 161.0996 -1500.8361 -2462.7432 921491.4634 -1500.8361 -2462.7432 |
| | |
| | ENERGY: 339 20742.6098 19892.5161 5683.2949 179.6485 -336923.7678 22593.0084 0.0000 0.0000 45359.2613 -222473.4288 165.0045 -267832.6901 -222043.1797 165.0045 -2199.9081 -2485.0686 921491.4634 -2199.9081 -2485.0686 |
| | |
| | TIMING: 340 CPU: 16.2531, 0.0390609/step Wall: 16.2531, 0.0390608/step, 0.00173604 hours remaining, 122.050781 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 340 20898.6218 20139.5623 5681.9973 179.9639 -337820.6598 22621.7004 0.0000 0.0000 45758.4931 -222540.3211 166.4568 -268298.8143 -222069.7424 166.4568 -2966.9311 -2503.8705 921491.4634 -2966.9311 -2503.8705 |
| | |
| | ENERGY: 341 22051.8810 20407.9176 5684.3111 180.4769 -338208.6447 22646.3099 0.0000 0.0000 44797.4967 -222440.2515 162.9610 -267237.7482 -222054.0729 162.9610 -3585.3034 -2498.4258 921491.4634 -3585.3034 -2498.4258 |
| | |
| | ENERGY: 342 22895.9282 20582.1187 5689.2398 181.0276 -337941.8719 22653.2463 0.0000 0.0000 43612.4122 -222327.8991 158.6500 -265940.3113 -222053.8628 158.6500 -3711.6782 -2460.8852 921491.4634 -3711.6782 -2460.8852 |
| | |
| | ENERGY: 343 21993.5387 20596.9047 5695.1180 181.5532 -337131.7820 22633.1108 0.0000 0.0000 43686.4780 -222345.0786 158.9194 -266031.5566 -222052.7920 158.9194 -3217.7271 -2399.2493 921491.4634 -3217.7271 -2399.2493 |
| | |
| | ENERGY: 344 19898.4578 20447.2175 5699.9559 182.0091 -336094.4877 22596.5766 0.0000 0.0000 44790.8668 -222479.4041 162.9369 -267270.2709 -222070.7053 162.9369 -2338.0074 -2329.6666 921491.4634 -2338.0074 -2329.6666 |
| | |
| | ENERGY: 345 18694.6782 20199.0965 5702.3262 182.4500 -335223.2567 22568.7174 0.0000 0.0000 45351.3994 -222524.5889 164.9759 -267875.9884 -222057.3390 164.9759 -1576.1735 -2261.7696 921491.4634 -1576.1735 -2261.7696 |
| | |
| | ENERGY: 346 19350.9462 19892.9609 5701.0892 182.7357 -334782.2803 22565.0978 0.0000 0.0000 44652.4324 -222437.0182 162.4333 -267089.4506 -222056.1771 162.4333 -1239.2123 -2211.7267 921491.4634 -1239.2123 -2211.7267 |
| | |
| | ENERGY: 347 20669.8135 19583.9476 5696.3954 182.8439 -334880.7147 22581.1602 0.0000 0.0000 43831.0568 -222335.4974 159.4453 -266166.5541 -222056.3487 159.4453 -1358.7091 -2194.8401 921491.4634 -1358.7091 -2194.8401 |
| | |
| | ENERGY: 348 21062.2545 19315.9980 5689.3491 182.7913 -335424.9649 22604.1665 0.0000 0.0000 44195.9132 -222374.4923 160.7726 -266570.4055 -222063.5058 160.7726 -1766.2233 -2218.8609 921491.4634 -1766.2233 -2218.8609 |
| | |
| | ENERGY: 349 20718.9781 19143.3344 5681.9026 182.6957 -336196.5553 22630.3785 0.0000 0.0000 45349.5585 -222489.7076 164.9692 -267839.2660 -222055.5787 164.9692 -2336.5516 -2270.5109 921491.4634 -2336.5516 -2270.5109 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 350 21009.3895 19066.8821 5675.7251 182.5406 -336836.3285 22661.9198 0.0000 0.0000 45709.9933 -222529.8781 166.2804 -268239.8714 -222057.6555 166.2804 -2896.4776 -2326.7714 921491.4634 -2896.4776 -2326.7714 |
| | |
| | ENERGY: 351 22235.3714 19085.8873 5672.4022 182.3764 -337071.8395 22693.2259 0.0000 0.0000 44770.3129 -222432.2633 162.8621 -267202.5762 -222058.2300 162.8621 -3253.9816 -2368.9745 921491.4634 -3253.9816 -2368.9745 |
| | |
| | ENERGY: 352 22912.9622 19180.1413 5672.7361 182.2247 -336794.0539 22708.6101 0.0000 0.0000 43795.2844 -222342.0951 159.3152 -266137.3794 -222058.8029 159.3152 -3189.9916 -2393.9832 921491.4634 -3189.9916 -2393.9832 |
| | |
| | ENERGY: 353 21825.9719 19344.0985 5676.6479 182.1018 -336146.8104 22699.3372 0.0000 0.0000 44043.0790 -222375.5742 160.2166 -266418.6532 -222047.0229 160.2166 -2709.0511 -2407.3667 921491.4634 -2709.0511 -2407.3667 |
| | |
| | ENERGY: 354 19813.9824 19544.4999 5682.7396 181.9872 -335374.4982 22676.7768 0.0000 0.0000 44982.9938 -222491.5186 163.6358 -267474.5124 -222045.7721 163.6358 -2040.8442 -2415.3550 921491.4634 -2040.8442 -2415.3550 |
| | |
| | ENERGY: 355 18879.7623 19773.7262 5689.2502 181.9198 -334823.0417 22664.3338 0.0000 0.0000 45120.2005 -222513.8489 164.1349 -267634.0493 -222044.1586 164.1349 -1600.1884 -2424.5939 921491.4634 -1600.1884 -2424.5939 |
| | |
| | ENERGY: 356 19622.3698 20015.7758 5694.4316 181.9403 -334757.8589 22674.2986 0.0000 0.0000 44153.0165 -222416.0265 160.6165 -266569.0429 -222052.4654 160.6165 -1621.9425 -2446.7798 921491.4634 -1621.9425 -2446.7798 |
| | |
| | ENERGY: 357 20687.2357 20255.0670 5697.1744 182.0213 -335287.1819 22700.1767 0.0000 0.0000 43437.9334 -222327.5734 158.0153 -265765.5068 -222041.6242 158.0153 -2061.2504 -2486.5751 921491.4634 -2061.2504 -2486.5751 |
| | |
| | ENERGY: 358 20785.3976 20424.8085 5696.9869 182.1290 -336225.1521 22730.1199 0.0000 0.0000 44019.4942 -222386.2159 160.1308 -266405.7101 -222043.4503 160.1308 -2636.6836 -2541.1822 921491.4634 -2636.6836 -2541.1822 |
| | |
| | ENERGY: 359 20493.6479 20484.4726 5694.4461 182.1886 -337269.8239 22761.9353 0.0000 0.0000 45152.8161 -222500.3173 164.2535 -267653.1334 -222045.5641 164.2535 -3161.1399 -2593.3242 921491.4634 -3161.1399 -2593.3242 |
| | |
| | TIMING: 360 CPU: 17.0644, 0.0405655/step Wall: 17.0644, 0.0405656/step, 0.00157755 hours remaining, 122.117188 MB of memory in use. |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 360 21112.5929 20418.0178 5690.9188 182.1431 -338076.7423 22797.0329 0.0000 0.0000 45362.3789 -222513.6579 165.0159 -267876.0368 -222064.7930 165.0159 -3505.9562 -2622.8264 921491.4634 -3505.9562 -2622.8264 |
| | |
| | ENERGY: 361 22462.8448 20259.6861 5688.3228 181.9482 -338396.3796 22827.0789 0.0000 0.0000 44580.7724 -222395.7264 162.1726 -266976.4988 -222051.8917 162.1726 -3542.5904 -2618.5099 921491.4634 -3542.5904 -2618.5099 |
| | |
| | ENERGY: 362 22808.6048 20031.2813 5688.3240 181.6662 -338078.8591 22835.5969 0.0000 0.0000 44200.8804 -222332.5055 160.7907 -266533.3859 -222050.5962 160.7907 -3087.0669 -2583.1671 921491.4634 -3087.0669 -2583.1671 |
| | |
| | ENERGY: 363 21303.5762 19794.1285 5692.1198 181.3409 -337234.1177 22817.8951 0.0000 0.0000 45033.6039 -222411.4533 163.8199 -267445.0572 -222048.8825 163.8199 -2242.6700 -2529.6974 921491.4634 -2242.6700 -2529.6974 |
| | |
| | ENERGY: 364 19323.8416 19612.6160 5699.8947 181.0085 -336174.2899 22790.3353 0.0000 0.0000 46034.3136 -222532.2802 167.4602 -268566.5938 -222067.9403 167.4602 -1419.9834 -2476.3470 921491.4634 -1419.9834 -2476.3470 |
| | |
| | ENERGY: 365 18830.5244 19548.3596 5710.7591 180.6839 -335315.2656 22775.5758 0.0000 0.0000 45760.0652 -222509.2975 166.4625 -268269.3627 -222056.8807 166.4625 -1100.2009 -2433.4642 921491.4634 -1100.2009 -2433.4642 |
| | |
| | ENERGY: 366 19854.2250 19578.5837 5722.5932 180.3903 -334922.3823 22780.1321 0.0000 0.0000 44422.2235 -222384.2345 161.5958 -266806.4580 -222056.7294 161.5958 -1392.6660 -2417.6995 921491.4634 -1392.6660 -2417.6995 |
| | |
| | ENERGY: 367 20741.0443 19662.9028 5732.9511 180.1152 -335097.4988 22794.1131 0.0000 0.0000 43662.6032 -222323.7692 158.8326 -265986.3723 -222057.8034 158.8326 -2104.0589 -2437.8805 921491.4634 -2104.0589 -2437.8805 |
| | |
| | ENERGY: 368 20561.5894 19748.2324 5739.6714 179.8266 -335727.2646 22808.4164 0.0000 0.0000 44272.8490 -222416.6793 161.0525 -266689.5283 -222067.6924 161.0525 -2928.4909 -2487.3082 921491.4634 -2928.4909 -2487.3082 |
| | |
| | ENERGY: 369 20346.9720 19812.6434 5741.6389 179.5045 -336579.5351 22825.0744 0.0000 0.0000 45155.6648 -222518.0371 164.2639 -267673.7019 -222060.5040 164.2639 -3667.0676 -2542.5108 921491.4634 -3667.0676 -2542.5108 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 370 21302.3878 19815.7540 5738.6044 179.1432 -337295.2580 22846.0418 0.0000 0.0000 44920.5443 -222492.7826 163.4086 -267413.3269 -222061.6344 163.4086 -4081.5711 -2576.9072 921491.4634 -4081.5711 -2576.9072 |
| | |
| | ENERGY: 371 22799.3052 19758.5089 5731.5894 178.8013 -337605.8130 22861.0678 0.0000 0.0000 43904.9511 -222371.5895 159.7141 -266276.5406 -222061.4816 159.7141 -3956.3300 -2578.4214 921491.4634 -3956.3300 -2578.4214 |
| | |
| | ENERGY: 372 22964.3787 19665.3141 5722.4293 178.5969 -337390.9692 22853.8040 0.0000 0.0000 43672.7186 -222333.7276 158.8693 -266006.4462 -222059.6698 158.8693 -3189.3705 -2552.6233 921491.4634 -3189.3705 -2552.6233 |
| | |
| | ENERGY: 373 21253.1474 19603.3690 5713.4765 178.7099 -336783.5623 22822.1876 0.0000 0.0000 44783.0766 -222429.5953 162.9085 -267212.6719 -222049.7644 162.9085 -2037.0451 -2511.6462 921491.4634 -2037.0451 -2511.6462 |
| | |
| | ENERGY: 374 19285.8938 19613.0976 5706.5683 179.2007 -336018.2424 22785.2055 0.0000 0.0000 45912.4234 -222535.8531 167.0168 -268448.2765 -222047.6060 167.0168 -983.3660 -2468.9965 921491.4634 -983.3660 -2468.9965 |
| | |
| | ENERGY: 375 18893.6542 19735.2632 5703.0316 180.0557 -335442.8122 22766.3777 0.0000 0.0000 45661.0647 -222503.3650 166.1024 -268164.4297 -222046.3728 166.1024 -539.3853 -2439.8056 921491.4634 -539.3853 -2439.8056 |
| | |
| | ENERGY: 376 19883.9951 19962.1985 5703.2008 181.1458 -335320.9938 22772.5657 0.0000 0.0000 44434.4049 -222383.4830 161.6402 -266817.8879 -222049.9191 161.6402 -874.6015 -2439.7053 921491.4634 -874.6015 -2439.7053 |
| | |
| | ENERGY: 377 20646.4460 20251.1780 5706.5518 182.3272 -335762.4978 22794.0705 0.0000 0.0000 43848.3493 -222333.5749 159.5082 -266181.9242 -222040.5475 159.5082 -1819.5446 -2472.4750 921491.4634 -1819.5446 -2472.4750 |
| | |
| | ENERGY: 378 20473.8005 20495.6722 5711.4635 183.2973 -336583.2363 22821.2814 0.0000 0.0000 44474.8505 -222422.8708 161.7873 -266897.7213 -222043.6057 161.7873 -2972.9439 -2523.3029 921491.4634 -2972.9439 -2523.3029 |
| | |
| | ENERGY: 379 20419.4545 20623.8853 5716.2157 183.8436 -337494.6182 22854.2221 0.0000 0.0000 45185.7626 -222511.2344 164.3734 -267696.9970 -222046.1882 164.3734 -3997.4455 -2563.3094 921491.4634 -3997.4455 -2563.3094 |
| | |
| | TIMING: 380 CPU: 17.8859, 0.0410767/step Wall: 17.8859, 0.0410767/step, 0.00136922 hours remaining, 122.132812 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 21458.1298 20605.4138 5719.3305 183.8295 -338175.5790 22892.3539 0.0000 0.0000 44833.9128 -222482.6087 163.0935 -267316.5215 -222063.0380 163.0935 -4580.3279 -2564.2274 921491.4634 -4580.3279 -2564.2274 |
| | |
| | ENERGY: 381 22824.3492 20467.0336 5720.1166 183.2935 -338394.4941 22923.3597 0.0000 0.0000 43906.4049 -222369.9366 159.7194 -266276.3415 -222052.4428 159.7194 -4470.7844 -2514.6363 921491.4634 -4470.7844 -2514.6363 |
| | |
| | ENERGY: 382 22844.2153 20220.5090 5718.3203 182.2158 -338009.8329 22930.2638 0.0000 0.0000 43766.6262 -222347.6827 159.2110 -266114.3089 -222050.3705 159.2110 -3524.7717 -2418.5806 921491.4634 -3524.7717 -2418.5806 |
| | |
| | ENERGY: 383 21263.6771 19910.9497 5714.6680 180.7415 -337127.1600 22911.0095 0.0000 0.0000 44708.0516 -222438.0626 162.6356 -267146.1142 -222047.4909 162.6356 -2023.0704 -2294.0089 921491.4634 -2023.0704 -2294.0089 |
| | |
| | ENERGY: 384 19625.3449 19596.0803 5710.5364 179.0638 -336051.2181 22883.9815 0.0000 0.0000 45539.2957 -222516.9155 165.6594 -268056.2112 -222061.4414 165.6594 -569.2104 -2166.9405 921491.4634 -569.2104 -2166.9405 |
| | |
| | ENERGY: 385 19327.7489 19356.9559 5707.7771 177.4342 -335209.7925 22871.3516 0.0000 0.0000 45299.8038 -222468.7210 164.7882 -267768.5249 -222050.4314 164.7882 215.3743 -2064.3877 921491.4634 215.3743 -2064.3877 |
| | |
| | ENERGY: 386 19981.1922 19221.0239 5707.6662 175.9368 -334864.3104 22880.5388 0.0000 0.0000 44519.9016 -222378.0508 161.9512 -266897.9524 -222050.3457 161.9512 122.7176 -2011.2368 921491.4634 122.7176 -2011.2368 |
| | |
| | ENERGY: 387 20367.2817 19202.5613 5710.9384 174.6740 -335109.0035 22905.0172 0.0000 0.0000 44377.2013 -222371.3296 161.4321 -266748.5310 -222052.3034 161.4321 -738.8836 -2019.1206 921491.4634 -738.8836 -2019.1206 |
| | |
| | ENERGY: 388 20282.3983 19280.0776 5717.2968 173.7016 -335823.3825 22938.0508 0.0000 0.0000 44972.8120 -222459.0453 163.5987 -267431.8573 -222066.8550 163.5987 -2063.8484 -2076.2777 921491.4634 -2063.8484 -2076.2777 |
| | |
| | ENERGY: 389 20685.9722 19431.2891 5725.6327 173.0754 -336771.6384 22978.3617 0.0000 0.0000 45279.4416 -222497.8657 164.7142 -267777.3073 -222058.7867 164.7142 -3501.7674 -2158.2043 921491.4634 -3501.7674 -2158.2043 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 390 21929.5228 19598.7443 5733.9070 172.7555 -337595.3682 23021.1165 0.0000 0.0000 44699.0483 -222440.2738 162.6029 -267139.3221 -222060.7324 162.6029 -4540.4466 -2229.6849 921491.4634 -4540.4466 -2229.6849 |
| | |
| | ENERGY: 391 22937.3515 19764.3196 5740.3145 172.7536 -338016.7865 23051.5093 0.0000 0.0000 43987.0514 -222363.4865 160.0128 -266350.5379 -222060.9206 160.0128 -4746.5360 -2270.9018 921491.4634 -4746.5360 -2270.9018 |
| | |
| | ENERGY: 392 22488.0624 19924.0043 5743.6117 173.0750 -337897.6500 23054.7907 0.0000 0.0000 44125.3674 -222388.7385 160.5160 -266514.1059 -222066.7077 160.5160 -3965.0473 -2276.9432 921491.4634 -3965.0473 -2276.9432 |
| | |
| | ENERGY: 393 20924.3447 20087.8339 5743.5077 173.6877 -337345.3178 23032.3711 0.0000 0.0000 44913.4153 -222470.1575 163.3827 -267383.5728 -222057.6111 163.3827 -2525.7060 -2256.9694 921491.4634 -2525.7060 -2256.9694 |
| | |
| | ENERGY: 394 19713.0357 20210.4470 5740.1216 174.4881 -336586.6165 23001.9198 0.0000 0.0000 45247.1408 -222499.4634 164.5967 -267746.6042 -222054.3035 164.5967 -988.3361 -2227.6693 921491.4634 -988.3361 -2227.6693 |
| | |
| | ENERGY: 395 19644.3590 20265.4817 5734.3797 175.3140 -335971.3021 22981.9263 0.0000 0.0000 44739.8778 -222429.9636 162.7514 -267169.8414 -222051.6501 162.7514 58.0399 -2215.1064 921491.4634 58.0399 -2215.1064 |
| | |
| | ENERGY: 396 20000.9071 20248.4467 5727.6334 175.9602 -335765.1592 22978.7234 0.0000 0.0000 44270.2514 -222363.2371 161.0430 -266633.4885 -222050.3216 161.0430 285.9754 -2246.0483 921491.4634 285.9754 -2246.0483 |
| | |
| | ENERGY: 397 19906.7817 20200.7855 5721.4948 176.2257 -336101.8932 22989.8730 0.0000 0.0000 44712.8096 -222393.9230 162.6529 -267106.7326 -222041.9416 162.6529 -375.9780 -2327.1371 921491.4634 -375.9780 -2327.1371 |
| | |
| | ENERGY: 398 19692.8188 20133.3880 5716.9839 176.0442 -336811.5035 23013.9131 0.0000 0.0000 45592.6894 -222485.6660 165.8537 -268078.3554 -222045.0387 165.8537 -1710.1417 -2443.6243 921491.4634 -1710.1417 -2443.6243 |
| | |
| | ENERGY: 399 20395.5331 20061.3310 5714.6389 175.4764 -337633.2431 23050.3090 0.0000 0.0000 45731.1628 -222504.7919 166.3574 -268235.9547 -222048.4974 166.3574 -3349.3975 -2564.3042 921491.4634 -3349.3975 -2564.3042 |
| | |
| | LDB: ============= START OF LOAD BALANCING ============== 23.4409 |
| | LDB: Largest compute 2919 load 0.066800 is 8.9% of average load 0.746420 |
| | LDB: Average compute 0.007987 is 1.1% of average load 0.746420 |
| | LDB: TIME 23.4427 LOAD: AVG 0.74642 MAX 1.98266 PROXIES: TOTAL 620 MAXPE 13 MAXPATCH 7 None MEM: 122.199 MB |
| | LDB: TIME 23.4431 LOAD: AVG 0.74642 MAX 1.98266 PROXIES: TOTAL 621 MAXPE 14 MAXPATCH 7 RefineTorusLB MEM: 122.199 MB |
| | LDB: TIME 23.4451 LOAD: AVG 0.74642 MAX 1.98266 PROXIES: TOTAL 623 MAXPE 14 MAXPATCH 7 RefineTorusLB MEM: 122.199 MB |
| | LDB: ============== END OF LOAD BALANCING =============== 23.4489 |
| | Info: useSync: 1 useProxySync: 0 |
| | LDB: =============== DONE WITH MIGRATION ================ 23.4539 |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | Info: Benchmark time: 48 CPUs 0.0401436 s/step 0.464625 days/ns 122.203 MB memory |
| | TIMING: 400 CPU: 18.7217, 0.0417881/step Wall: 18.7217, 0.0417881/step, 0.00116078 hours remaining, 122.203125 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 21984.0158 19981.5439 5714.2297 174.7220 -338263.9185 23090.2170 0.0000 0.0000 44890.1956 -222428.9945 163.2982 -267319.1901 -222060.0208 163.2982 -4748.6037 -2656.9590 921491.4634 -4748.6037 -2656.9590 |
| | |
| | ENERGY: 401 23053.7922 19909.2206 5715.0577 174.0715 -338476.4709 23114.8246 0.0000 0.0000 44157.5513 -222351.9530 160.6330 -266509.5043 -222049.6614 160.6330 -5384.8672 -2700.1199 921491.4634 -5384.8672 -2700.1199 |
| | |
| | ENERGY: 402 22444.1038 19836.0003 5715.8953 173.8383 -338106.9364 23109.5254 0.0000 0.0000 44436.6784 -222390.8949 161.6484 -266827.5733 -222048.6320 161.6484 -4939.3608 -2681.6469 921491.4634 -4939.3608 -2681.6469 |
| | |
| | ENERGY: 403 20784.9573 19778.5847 5715.7225 174.2687 -337239.2991 23077.7290 0.0000 0.0000 45225.4747 -222482.5623 164.5178 -267708.0370 -222046.1500 164.5178 -3613.6285 -2605.7593 921491.4634 -3613.6285 -2605.7593 |
| | |
| | ENERGY: 404 19687.5333 19735.5086 5713.8117 175.5074 -336168.3063 23038.1961 0.0000 0.0000 45313.7172 -222504.0320 164.8388 -267817.7492 -222059.6007 164.8388 -1966.9996 -2493.9905 921491.4634 -1966.9996 -2493.9905 |
| | |
| | ENERGY: 405 19798.8260 19696.8707 5710.0279 177.6148 -335317.0825 23008.3115 0.0000 0.0000 44511.2895 -222414.1422 161.9198 -266925.4316 -222046.9028 161.9198 -627.3523 -2380.7071 921491.4634 -627.3523 -2380.7071 |
| | |
| | ENERGY: 406 20210.3311 19614.1200 5704.4958 180.4762 -334952.9241 22994.4100 0.0000 0.0000 43902.5826 -222346.5084 159.7055 -266249.0910 -222045.5414 159.7055 66.1160 -2300.4454 921491.4634 66.1160 -2300.4454 |
| | |
| | ENERGY: 407 20044.4790 19493.9481 5698.1020 183.8772 -335180.7525 22996.7583 0.0000 0.0000 44375.8969 -222387.6911 161.4273 -266763.5880 -222046.5055 161.4273 -41.2940 -2273.0073 921491.4634 -41.2940 -2273.0073 |
| | |
| | ENERGY: 408 19735.8230 19387.6690 5692.2134 187.5199 -335901.9852 23017.7646 0.0000 0.0000 45394.2918 -222486.7036 165.1320 -267880.9954 -222062.8897 165.1320 -920.7435 -2294.0874 921491.4634 -920.7435 -2294.0874 |
| | |
| | ENERGY: 409 20350.1013 19376.4358 5688.4750 191.1560 -336895.9693 23057.9605 0.0000 0.0000 45733.5063 -222498.3344 166.3659 -268231.8407 -222051.1308 166.3659 -2367.4340 -2346.8631 921491.4634 -2367.4340 -2346.8631 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 410 21850.5465 19470.1400 5687.6618 194.4142 -337812.4528 23106.1637 0.0000 0.0000 45076.9450 -222426.5815 163.9775 -267503.5265 -222054.0975 163.9775 -3838.5597 -2401.9230 921491.4634 -3838.5597 -2401.9230 |
| | |
| | ENERGY: 411 22931.8589 19651.0574 5689.8702 197.0347 -338353.2885 23140.8789 0.0000 0.0000 44380.3645 -222362.2238 161.4436 -266742.5883 -222055.4640 161.4436 -4745.0909 -2436.7549 921491.4634 -4745.0909 -2436.7549 |
| | |
| | ENERGY: 412 22535.9256 19878.7945 5694.3188 198.8163 -338355.6320 23146.2725 0.0000 0.0000 44499.3283 -222402.1761 161.8763 -266901.5045 -222067.8053 161.8763 -4717.1882 -2436.2293 921491.4634 -4717.1882 -2436.2293 |
| | |
| | ENERGY: 413 21130.1007 20138.5164 5699.9280 199.7148 -337871.5779 23125.0921 0.0000 0.0000 45113.0572 -222465.1686 164.1089 -267578.2258 -222054.6266 164.1089 -3850.5371 -2398.8464 921491.4634 -3850.5371 -2398.8464 |
| | |
| | ENERGY: 414 19987.2999 20381.5630 5705.1073 199.5076 -337121.8961 23094.4489 0.0000 0.0000 45271.5065 -222482.4629 164.6853 -267753.9694 -222051.5138 164.6853 -2501.2067 -2333.8448 921491.4634 -2501.2067 -2333.8448 |
| | |
| | ENERGY: 415 19745.1960 20572.1571 5708.7384 198.1448 -336455.2617 23071.2018 0.0000 0.0000 44733.0635 -222426.7602 162.7266 -267159.8237 -222048.3113 162.7266 -1174.4795 -2266.4390 921491.4634 -1174.4795 -2266.4390 |
| | |
| | ENERGY: 416 19942.2869 20662.0351 5710.0783 195.6920 -336156.7529 23063.1739 0.0000 0.0000 44200.1082 -222383.3784 160.7878 -266583.4866 -222052.3034 160.7878 -282.6277 -2224.6089 921491.4634 -282.6277 -2224.6089 |
| | |
| | ENERGY: 417 20031.3643 20631.3766 5709.0416 192.4669 -336372.4858 23072.1144 0.0000 0.0000 44338.3110 -222397.8110 161.2906 -266736.1220 -222044.1913 161.2906 -112.3793 -2227.1396 921491.4634 -112.3793 -2227.1396 |
| | |
| | ENERGY: 418 20154.6532 20457.1526 5705.5769 188.6518 -336970.2654 23098.7036 0.0000 0.0000 44915.0405 -222450.4867 163.3886 -267365.5273 -222046.2161 163.3886 -671.8308 -2269.9953 921491.4634 -671.8308 -2269.9953 |
| | |
| | ENERGY: 419 20790.7727 20185.6164 5700.4734 184.6045 -337717.3527 23139.8302 0.0000 0.0000 45250.2296 -222465.8259 164.6079 -267716.0556 -222049.0564 164.6079 -1783.9351 -2336.6320 921491.4634 -1783.9351 -2336.6320 |
| | |
| | TIMING: 420 CPU: 19.4852, 0.0381758/step Wall: 19.4852, 0.0381758/step, 0.000848352 hours remaining, 122.214844 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 21812.9346 19887.4535 5695.0342 180.6769 -338320.9882 23183.1058 0.0000 0.0000 45121.8699 -222439.9132 164.1410 -267561.7831 -222060.4977 164.1410 -3051.5691 -2402.8517 921491.4634 -3051.5691 -2402.8517 |
| | |
| | ENERGY: 421 22491.6939 19639.6685 5690.9172 177.2524 -338549.7746 23210.2078 0.0000 0.0000 44931.7568 -222408.2780 163.4494 -267340.0348 -222051.9640 163.4494 -4041.3202 -2452.7526 921491.4634 -4041.3202 -2452.7526 |
| | |
| | ENERGY: 422 22275.8064 19449.5728 5688.9919 174.4072 -338224.5537 23208.6308 0.0000 0.0000 45004.5813 -222422.5634 163.7143 -267427.1447 -222052.3356 163.7143 -4363.0806 -2465.5489 921491.4634 -4363.0806 -2465.5489 |
| | |
| | ENERGY: 423 21418.8646 19324.4382 5689.6687 172.2164 -337416.4345 23180.6937 0.0000 0.0000 45183.8906 -222446.6623 164.3666 -267630.5529 -222051.0783 164.3666 -3955.7320 -2434.8108 921491.4634 -3955.7320 -2434.8108 |
| | |
| | ENERGY: 424 20531.2486 19270.7598 5692.6503 170.6584 -336405.6463 23140.5695 0.0000 0.0000 45150.9990 -222448.7608 164.2469 -267599.7598 -222059.8275 164.2469 -3030.0422 -2370.1015 921491.4634 -3030.0422 -2370.1015 |
| | |
| | ENERGY: 425 19942.2734 19314.5086 5697.3232 169.6898 -335606.7026 23103.9220 0.0000 0.0000 44955.9927 -222422.9930 163.5375 -267378.9857 -222050.0192 163.5375 -1980.7984 -2296.8847 921491.4634 -1980.7984 -2296.8847 |
| | |
| | ENERGY: 426 19603.3204 19432.2339 5702.4923 169.1011 -335269.8787 23080.4313 0.0000 0.0000 44862.6602 -222419.6394 163.1980 -267282.2995 -222048.3265 163.1980 -1125.6296 -2237.5972 921491.4634 -1125.6296 -2237.5972 |
| | |
| | ENERGY: 427 19598.5357 19595.2116 5707.1487 168.7528 -335497.6613 23074.6660 0.0000 0.0000 44915.2035 -222438.1430 163.3892 -267353.3465 -222047.9477 163.3892 -741.6953 -2207.4686 921491.4634 -741.6953 -2207.4686 |
| | |
| | ENERGY: 428 20140.4139 19760.3496 5710.4618 168.5274 -336199.4315 23087.9462 0.0000 0.0000 44884.2048 -222447.5279 163.2764 -267331.7326 -222057.4518 163.2764 -935.4282 -2206.8271 921491.4634 -935.4282 -2206.8271 |
| | |
| | ENERGY: 429 21147.3546 19912.0168 5712.1353 168.3568 -337180.9095 23116.6424 0.0000 0.0000 44706.4648 -222417.9388 162.6298 -267124.4036 -222044.7313 162.6298 -1630.6402 -2233.2718 921491.4634 -1630.6402 -2233.2718 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 430 22014.0002 20024.3526 5712.1701 168.1903 -338096.2623 23149.6221 0.0000 0.0000 44626.2114 -222401.7156 162.3379 -267027.9271 -222046.6672 162.3379 -2472.1186 -2267.8784 921491.4634 -2472.1186 -2267.8784 |
| | |
| | ENERGY: 431 22204.1383 20111.4118 5711.2606 168.0706 -338644.1501 23172.5343 0.0000 0.0000 44858.3249 -222418.4096 163.1823 -267276.7345 -222048.0573 163.1823 -3116.1838 -2293.4084 921491.4634 -3116.1838 -2293.4084 |
| | |
| | ENERGY: 432 21768.3837 20188.6770 5710.3557 168.1084 -338650.6183 23176.2103 0.0000 0.0000 45177.8562 -222461.0271 164.3446 -267638.8833 -222065.3076 164.3446 -3350.1989 -2296.0370 921491.4634 -3350.1989 -2296.0370 |
| | |
| | ENERGY: 433 21200.8656 20275.9714 5710.3778 168.4628 -338163.4801 23162.3956 0.0000 0.0000 45192.8348 -222452.5721 164.3991 -267645.4069 -222052.0385 164.3991 -3187.3474 -2272.0922 921491.4634 -3187.3474 -2272.0922 |
| | |
| | ENERGY: 434 20730.2618 20338.1515 5711.6080 169.3240 -337393.6858 23140.8435 0.0000 0.0000 44883.0384 -222420.4586 163.2722 -267303.4971 -222050.6268 163.2722 -2694.2975 -2227.7924 921491.4634 -2694.2975 -2227.7924 |
| | |
| | ENERGY: 435 20235.1451 20362.4004 5714.0025 170.8447 -336679.8599 23123.4591 0.0000 0.0000 44675.9218 -222398.0862 162.5187 -267074.0081 -222048.8791 162.5187 -2061.2105 -2179.7840 921491.4634 -2061.2105 -2179.7840 |
| | |
| | ENERGY: 436 19670.8680 20349.9985 5717.2369 173.0857 -336303.1563 23119.9161 0.0000 0.0000 44847.0319 -222425.0193 163.1412 -267272.0512 -222059.0831 163.1412 -1520.5263 -2145.0697 921491.4634 -1520.5263 -2145.0697 |
| | |
| | ENERGY: 437 19434.4980 20329.5165 5720.9919 175.9820 -336411.0981 23136.3283 0.0000 0.0000 45159.2223 -222454.5590 164.2768 -267613.7813 -222050.0197 164.2768 -1319.0240 -2134.4262 921491.4634 -1319.0240 -2134.4262 |
| | |
| | ENERGY: 438 19935.0884 20278.6264 5724.6910 179.3844 -336898.6992 23173.4516 0.0000 0.0000 45148.1253 -222459.3320 164.2365 -267607.4573 -222050.9593 164.2365 -1493.0149 -2145.0231 921491.4634 -1493.0149 -2145.0231 |
| | |
| | ENERGY: 439 21052.6903 20184.4551 5727.7955 183.0558 -337560.9176 23224.5970 0.0000 0.0000 44760.8412 -222427.4827 162.8276 -267188.3239 -222052.0927 162.8276 -1936.1429 -2169.8144 921491.4634 -1936.1429 -2169.8144 |
| | |
| | TIMING: 440 CPU: 20.275, 0.039489/step Wall: 20.275, 0.039489/step, 0.000658149 hours remaining, 122.226562 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 22071.5721 20036.2665 5729.7551 186.7201 -338122.3624 23276.0433 0.0000 0.0000 44417.5669 -222404.4385 161.5789 -266822.0053 -222058.8066 161.5789 -2408.4540 -2197.9314 921491.4634 -2408.4540 -2197.9314 |
| | |
| | ENERGY: 441 22355.6070 19860.0670 5730.3510 190.1147 -338360.5693 23312.9556 0.0000 0.0000 44502.7134 -222408.7607 161.8886 -266911.4741 -222049.6321 161.8886 -2716.1201 -2221.5112 921491.4634 -2716.1201 -2221.5112 |
| | |
| | ENERGY: 442 21853.6675 19664.5495 5729.4873 192.9415 -338089.3932 23326.8581 0.0000 0.0000 44880.6810 -222441.2083 163.2636 -267321.8893 -222049.1953 163.2636 -2710.5807 -2229.0611 921491.4634 -2710.5807 -2229.0611 |
| | |
| | ENERGY: 443 21064.3320 19487.0701 5727.6179 194.9335 -337368.6517 23319.6839 0.0000 0.0000 45118.2181 -222456.7962 164.1277 -267575.0143 -222048.1596 164.1277 -2448.1732 -2220.3513 921491.4634 -2448.1732 -2220.3513 |
| | |
| | ENERGY: 444 20449.2848 19357.2488 5725.4105 195.8743 -336463.2781 23301.1658 0.0000 0.0000 44987.8578 -222446.4361 163.6535 -267434.2939 -222057.3540 163.6535 -2090.2183 -2206.4635 921491.4634 -2090.2183 -2206.4635 |
| | |
| | ENERGY: 445 20125.4995 19307.2157 5723.6519 195.6952 -335758.3772 23283.4268 0.0000 0.0000 44708.8409 -222414.0472 162.6385 -267122.8881 -222045.8853 162.6385 -1847.0202 -2201.7762 921491.4634 -1847.0202 -2201.7762 |
| | |
| | ENERGY: 446 19947.6253 19324.8541 5722.5433 194.3246 -335493.5022 23275.6480 0.0000 0.0000 44620.3902 -222408.1169 162.3167 -267028.5070 -222045.4974 162.3167 -1800.7957 -2216.8003 921491.4634 -1800.7957 -2216.8003 |
| | |
| | ENERGY: 447 19914.2192 19415.9712 5722.2107 191.8654 -335768.3667 23282.3528 0.0000 0.0000 44816.5951 -222425.1524 163.0305 -267241.7475 -222046.1835 163.0305 -1993.2816 -2253.0466 921491.4634 -1993.2816 -2253.0466 |
| | |
| | ENERGY: 448 20187.5152 19583.6329 5722.5762 188.5567 -336502.1668 23303.5017 0.0000 0.0000 45065.7629 -222450.6213 163.9369 -267516.3842 -222058.7489 163.9369 -2372.2101 -2303.8135 921491.4634 -2372.2101 -2303.8135 |
| | |
| | ENERGY: 449 20877.3665 19832.6590 5723.5709 184.8609 -337499.8719 23334.2139 0.0000 0.0000 45101.2459 -222445.9548 164.0659 -267547.2007 -222047.0523 164.0659 -2827.1780 -2356.1914 921491.4634 -2827.1780 -2356.1914 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 450 21754.5189 20108.1022 5724.4772 181.0911 -338418.5288 23364.2647 0.0000 0.0000 44854.3396 -222431.7351 163.1678 -267286.0747 -222048.3153 163.1678 -3116.7009 -2394.3793 921491.4634 -3116.7009 -2394.3793 |
| | |
| | ENERGY: 451 22355.6676 20357.7158 5724.7139 177.6530 -338951.1192 23381.4561 0.0000 0.0000 44542.6922 -222411.2207 162.0341 -266953.9129 -222048.1403 162.0341 -3074.2087 -2405.7007 921491.4634 -3074.2087 -2405.7007 |
| | |
| | ENERGY: 452 22246.2486 20536.0307 5723.8949 174.8872 -338926.2554 23377.7822 0.0000 0.0000 44452.9149 -222414.4970 161.7075 -266867.4119 -222058.9921 161.7075 -2659.9859 -2384.7673 921491.4634 -2659.9859 -2384.7673 |
| | |
| | ENERGY: 453 21399.8460 20641.1863 5722.2876 173.1362 -338392.1098 23354.2886 0.0000 0.0000 44683.7095 -222417.6556 162.5471 -267101.3651 -222043.1183 162.5471 -2048.4400 -2342.5842 921491.4634 -2048.4400 -2342.5842 |
| | |
| | ENERGY: 454 20248.2595 20654.2374 5720.2216 172.3646 -337566.3074 23320.4077 0.0000 0.0000 45008.1278 -222442.6887 163.7272 -267450.8164 -222041.2819 163.7272 -1453.4640 -2293.1822 921491.4634 -1453.4640 -2293.1822 |
| | |
| | ENERGY: 455 19486.7056 20584.8538 5718.4845 172.5176 -336789.8741 23290.1310 0.0000 0.0000 45086.4978 -222450.6838 164.0123 -267537.1816 -222040.3824 164.0123 -1151.9329 -2255.9484 921491.4634 -1151.9329 -2255.9484 |
| | |
| | ENERGY: 456 19493.2935 20440.8496 5717.7558 173.4253 -336349.1607 23274.7135 0.0000 0.0000 44811.3410 -222437.7818 163.0113 -267249.1229 -222054.6936 163.0113 -1305.4587 -2245.5799 921491.4634 -1305.4587 -2245.5799 |
| | |
| | ENERGY: 457 20047.4123 20252.1218 5718.5584 174.9244 -336395.1014 23277.6013 0.0000 0.0000 44521.7340 -222402.7493 161.9578 -266924.4833 -222048.9640 161.9578 -1906.4325 -2263.5411 921491.4634 -1906.4325 -2263.5411 |
| | |
| | ENERGY: 458 20585.7716 20019.4400 5720.7066 176.6082 -336834.3291 23294.5040 0.0000 0.0000 44632.6730 -222404.6258 162.3614 -267037.2988 -222050.7463 162.3614 -2684.7041 -2301.0465 921491.4634 -2684.7041 -2301.0465 |
| | |
| | ENERGY: 459 20903.4752 19785.1106 5724.0028 178.1985 -337467.5838 23318.5014 0.0000 0.0000 45113.8154 -222444.4801 164.1117 -267558.2954 -222052.7546 164.1117 -3350.6060 -2341.5786 921491.4634 -3350.6060 -2341.5786 |
| | |
| | TIMING: 460 CPU: 21.058, 0.0391505/step Wall: 21.058, 0.0391505/step, 0.000435006 hours remaining, 122.242188 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 21262.6703 19598.0115 5728.0977 179.4910 -338013.5355 23341.6387 0.0000 0.0000 45423.7000 -222479.9262 165.2389 -267903.6262 -222064.0006 165.2389 -3669.8548 -2365.2295 921491.4634 -3669.8548 -2365.2295 |
| | |
| | ENERGY: 461 21862.9629 19507.1742 5732.5757 180.4333 -338250.7867 23355.2413 0.0000 0.0000 45154.4399 -222457.9595 164.2594 -267612.3994 -222057.3927 164.2594 -3556.1888 -2361.1551 921491.4634 -3556.1888 -2361.1551 |
| | |
| | ENERGY: 462 22264.2659 19487.8417 5736.4824 180.9532 -337987.8678 23350.9450 0.0000 0.0000 44559.7850 -222407.5945 162.0963 -266967.3796 -222056.1107 162.0963 -2954.8223 -2323.4000 921491.4634 -2954.8223 -2323.4000 |
| | |
| | ENERGY: 463 21821.1368 19513.9066 5738.9358 181.1161 -337283.1393 23326.7970 0.0000 0.0000 44313.3579 -222387.8891 161.1998 -266701.2470 -222053.9458 161.1998 -2012.3785 -2264.0248 921491.4634 -2012.3785 -2264.0248 |
| | |
| | ENERGY: 464 20535.1583 19559.9207 5739.2509 181.0096 -336388.3984 23291.0117 0.0000 0.0000 44653.9291 -222428.1181 162.4387 -267082.0472 -222057.9600 162.4387 -1050.8798 -2205.5223 921491.4634 -1050.8798 -2205.5223 |
| | |
| | ENERGY: 465 19322.7046 19631.8788 5737.2882 180.7152 -335700.0883 23259.5396 0.0000 0.0000 45094.4399 -222473.5220 164.0412 -267567.9619 -222052.2901 164.0412 -512.2785 -2174.3965 921491.4634 -512.2785 -2174.3965 |
| | |
| | ENERGY: 466 19088.3930 19708.3588 5733.2082 180.2800 -335442.7118 23244.8546 0.0000 0.0000 45020.6599 -222466.9573 163.7728 -267487.6172 -222052.3188 163.7728 -630.3666 -2182.7504 921491.4634 -630.3666 -2182.7504 |
| | |
| | ENERGY: 467 19841.7491 19783.1849 5727.6671 179.7743 -335719.9081 23249.2416 0.0000 0.0000 44523.5866 -222414.7045 161.9646 -266938.2911 -222053.5073 161.9646 -1393.6347 -2232.6472 921491.4634 -1393.6347 -2232.6472 |
| | |
| | ENERGY: 468 20761.7962 19845.5151 5721.5051 179.2757 -336450.6434 23265.6085 0.0000 0.0000 44291.6597 -222385.2831 161.1209 -266676.9428 -222055.6746 161.1209 -2508.6969 -2314.1510 921491.4634 -2508.6969 -2314.1510 |
| | |
| | ENERGY: 469 21236.2963 19910.2341 5715.6783 178.8474 -337457.3602 23284.1831 0.0000 0.0000 44720.3783 -222411.7428 162.6804 -267132.1211 -222045.2487 162.6804 -3596.7893 -2405.8088 921491.4634 -3596.7893 -2405.8088 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 470 21411.2396 19972.9414 5710.9450 178.5909 -338382.6499 23296.8386 0.0000 0.0000 45346.5316 -222465.5628 164.9582 -267812.0944 -222047.0576 164.9582 -4259.8336 -2477.7584 921491.4634 -4259.8336 -2477.7584 |
| | |
| | ENERGY: 471 21732.9681 20054.7560 5707.9589 178.5845 -338912.7620 23297.2636 0.0000 0.0000 45471.4278 -222469.8033 165.4126 -267941.2310 -222047.0458 165.4126 -4290.6722 -2504.3615 921491.4634 -4290.6722 -2504.3615 |
| | |
| | ENERGY: 472 22081.2950 20161.6622 5707.0061 178.8996 -338870.0480 23279.1782 0.0000 0.0000 45028.6739 -222433.3330 163.8019 -267462.0068 -222058.8470 163.8019 -3659.8349 -2479.9847 921491.4634 -3659.8349 -2479.9847 |
| | |
| | ENERGY: 473 21866.1170 20289.4922 5707.9823 179.6110 -338306.9945 23240.4266 0.0000 0.0000 44634.7151 -222388.6503 162.3688 -267023.3654 -222043.1158 162.3688 -2556.4493 -2408.2634 921491.4634 -2556.4493 -2408.2634 |
| | |
| | ENERGY: 474 20842.9116 20372.2879 5710.2153 180.7410 -337437.4575 23188.9020 0.0000 0.0000 44733.4264 -222408.9732 162.7279 -267142.3996 -222040.2742 162.7279 -1295.6343 -2316.3968 921491.4634 -1295.6343 -2316.3968 |
| | |
| | ENERGY: 475 19674.1695 20371.9808 5712.9884 182.2456 -336603.3590 23142.0147 0.0000 0.0000 45070.3628 -222449.5972 163.9536 -267519.9600 -222038.6287 163.9536 -344.6598 -2232.2864 921491.4634 -344.6598 -2232.2864 |
| | |
| | ENERGY: 476 19235.7887 20282.2395 5715.7707 184.0072 -336099.3850 23115.4595 0.0000 0.0000 45106.1650 -222459.9543 164.0838 -267566.1193 -222052.9836 164.0838 -92.4533 -2183.1651 921491.4634 -92.4533 -2183.1651 |
| | |
| | ENERGY: 477 19704.7454 20146.1645 5718.5016 185.9182 -336101.0314 23113.8895 0.0000 0.0000 44812.4095 -222419.4027 163.0152 -267231.8122 -222044.1081 163.0152 -667.5643 -2171.9173 921491.4634 -667.5643 -2171.9173 |
| | |
| | ENERGY: 478 20493.4963 19974.8953 5721.0309 187.7220 -336536.4732 23130.8254 0.0000 0.0000 44627.1310 -222401.3724 162.3412 -267028.5034 -222046.6504 162.3412 -1807.2143 -2198.8402 921491.4634 -1807.2143 -2198.8402 |
| | |
| | ENERGY: 479 21125.3353 19793.4639 5723.3363 189.2064 -337214.7231 23156.2379 0.0000 0.0000 44802.2410 -222424.9024 162.9782 -267227.1433 -222049.9384 162.9782 -3090.0251 -2246.9243 921491.4634 -3090.0251 -2246.9243 |
| | |
| | TIMING: 480 CPU: 21.8854, 0.0413717/step Wall: 21.8854, 0.0413717/step, 0.000229843 hours remaining, 122.253906 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 21624.0874 19623.2018 5725.3188 190.1875 -337853.6647 23181.0461 0.0000 0.0000 45051.7171 -222458.1060 163.8858 -267509.8231 -222063.9716 163.8858 -4077.8817 -2291.5786 921491.4634 -4077.8817 -2291.5786 |
| | |
| | ENERGY: 481 22092.5408 19509.9945 5727.1036 190.6336 -338198.0463 23196.3194 0.0000 0.0000 45041.3155 -222440.1390 163.8479 -267481.4545 -222051.8118 163.8479 -4466.4169 -2305.7943 921491.4634 -4466.4169 -2305.7943 |
| | |
| | ENERGY: 482 22186.3518 19466.5946 5728.5049 190.3593 -338043.2267 23192.2551 0.0000 0.0000 44865.7943 -222413.3667 163.2094 -267279.1610 -222050.7194 163.2094 -4059.4037 -2278.1269 921491.4634 -4059.4037 -2278.1269 |
| | |
| | ENERGY: 483 21553.0713 19511.4734 5729.5744 189.3232 -337424.7672 23165.3867 0.0000 0.0000 44861.8163 -222414.1219 163.1950 -267275.9383 -222048.0458 163.1950 -2964.2058 -2216.4514 921491.4634 -2964.2058 -2216.4514 |
| | |
| | ENERGY: 484 20460.7715 19631.0923 5730.2545 187.5469 -336589.4473 23125.6670 0.0000 0.0000 45003.4907 -222450.6244 163.7103 -267454.1151 -222059.2260 163.7103 -1565.2455 -2143.2310 921491.4634 -1565.2455 -2143.2310 |
| | |
| | ENERGY: 485 19688.6430 19800.2040 5730.5331 185.2480 -335901.0082 23092.3854 0.0000 0.0000 44955.4252 -222448.5695 163.5355 -267403.9947 -222045.2058 163.5355 -422.0837 -2086.8600 921491.4634 -422.0837 -2086.8600 |
| | |
| | ENERGY: 486 19602.4372 19954.7346 5729.7266 182.4690 -335610.8715 23079.9415 0.0000 0.0000 44645.7482 -222415.8144 162.4090 -267061.5626 -222043.9732 162.4090 87.4216 -2070.0537 921491.4634 87.4216 -2070.0537 |
| | |
| | ENERGY: 487 19881.0247 20071.9542 5727.4408 179.4392 -335844.8482 23090.6415 0.0000 0.0000 44503.1901 -222391.1576 161.8904 -266894.3477 -222044.3385 161.8904 -192.1661 -2106.8527 921491.4634 -192.1661 -2106.8527 |
| | |
| | ENERGY: 488 20125.1874 20156.0894 5723.5492 176.4373 -336551.2942 23118.4586 0.0000 0.0000 44826.9111 -222424.6613 163.0680 -267251.5724 -222056.5495 163.0680 -1145.7750 -2194.6915 921491.4634 -1145.7750 -2194.6915 |
| | |
| | ENERGY: 489 20526.9169 20236.4406 5718.5790 173.8676 -337539.3768 23156.3610 0.0000 0.0000 45265.9509 -222461.2609 164.6651 -267727.2118 -222045.0214 164.6651 -2511.3041 -2316.7333 921491.4634 -2511.3041 -2316.7333 |
| | |
| | ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG |
| | |
| | ENERGY: 490 21410.8271 20292.9188 5712.8943 171.8475 -338457.3495 23196.1449 0.0000 0.0000 45213.3758 -222459.3410 164.4738 -267672.7169 -222047.8631 164.4738 -3823.5098 -2437.4577 921491.4634 -3823.5098 -2437.4577 |
| | |
| | ENERGY: 491 22430.5597 20312.1964 5707.3816 170.5442 -338983.6975 23225.7822 0.0000 0.0000 44732.7675 -222404.4659 162.7255 -267137.2335 -222048.9754 162.7255 -4629.7350 -2524.5964 921491.4634 -4629.7350 -2524.5964 |
| | |
| | ENERGY: 492 22613.0172 20289.7820 5702.9956 170.0245 -338936.5493 23232.4469 0.0000 0.0000 44541.8999 -222386.3833 162.0312 -266928.2832 -222059.7558 162.0312 -4606.9018 -2557.4716 921491.4634 -4606.9018 -2557.4716 |
| | |
| | ENERGY: 493 21558.2027 20260.8636 5700.7782 170.3238 -338357.0763 23213.8026 0.0000 0.0000 45033.4943 -222419.6112 163.8195 -267453.1055 -222046.0711 163.8195 -3796.4351 -2540.1409 921491.4634 -3796.4351 -2540.1409 |
| | |
| | ENERGY: 494 20068.2317 20225.1490 5700.9801 171.2230 -337453.0866 23182.8615 0.0000 0.0000 45621.9202 -222482.7211 165.9600 -268104.6413 -222043.3148 165.9600 -2500.8339 -2482.0744 921491.4634 -2500.8339 -2482.0744 |
| | |
| | ENERGY: 495 19383.0842 20186.9187 5703.5915 172.5452 -336565.8705 23159.2721 0.0000 0.0000 45483.8112 -222476.6476 165.4576 -267960.4588 -222041.0105 165.4576 -1249.6426 -2407.3340 921491.4634 -1249.6426 -2407.3340 |
| | |
| | ENERGY: 496 19722.3203 20130.6808 5708.0333 174.0969 -335997.4418 23154.1014 0.0000 0.0000 44699.2273 -222408.9817 162.6035 -267108.2090 -222048.3813 162.6035 -478.7657 -2343.4224 921491.4634 -478.7657 -2343.4224 |
| | |
| | ENERGY: 497 20212.5548 20059.8894 5713.4592 175.7277 -335951.4864 23166.2101 0.0000 0.0000 44260.7333 -222362.9119 161.0084 -266623.6452 -222042.3092 161.0084 -420.8977 -2316.7309 921491.4634 -420.8977 -2316.7309 |
| | |
| | ENERGY: 498 20181.9859 19957.0454 5718.5573 177.2638 -336365.5112 23189.2471 0.0000 0.0000 44727.9531 -222413.4586 162.7080 -267141.4117 -222044.0571 162.7080 -993.3267 -2331.5251 921491.4634 -993.3267 -2331.5251 |
| | |
| | ENERGY: 499 20158.1112 19847.6313 5722.4065 178.6393 -337057.3187 23219.1598 0.0000 0.0000 45438.9537 -222492.4169 165.2944 -267931.3706 -222046.4902 165.2944 -2020.7700 -2376.2106 921491.4634 -2020.7700 -2376.2106 |
| | |
| | Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. |
| | Info: Benchmark time: 48 CPUs 0.0391491 s/step 0.453114 days/ns 122.254 MB memory |
| | TIMING: 500 CPU: 22.6367, 0.0375647/step Wall: 22.6367, 0.0375647/step, 0 hours remaining, 122.253906 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 20974.9756 19756.5624 5724.4499 179.8301 -337740.3798 23251.0372 0.0000 0.0000 45358.7512 -222494.7734 165.0027 -267853.5246 -222060.4570 165.0027 -3197.5176 -2425.3471 921491.4634 -3197.5176 -2425.3471 |
| | |
| | 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, 129.906 MB of memory in use |
| | WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 |
| | The last velocity output (seq=-2) takes 0.002 seconds, 129.918 MB of memory in use |
| | ==================================================== |
| | |
| | WallClock: 27.463881 CPUTime: 27.463881 Memory: 129.917969 MB |
| | End of program |
| | </file> |
| |
