This page describes how to use NAMD 2.9 on the GPU nodes of sun.chpc.ac.za.
To use NAMD add the following lines to your PBS job script:
source /etc/profile.d/modules.sh module add /opt/gridware/applications/gpu/modules/namd/2.9
In this section we describe how to run a simple NAMD job. Run this test case to verify the installation is working correctly.
Retrieve the files from the installation directory:
cp -r /opt/gridware/applications/gpu/namd/2.9/chpc/test . cd test
Below is the PBS job script for executing the job on two of the six available GPU nodes:
#!/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
Submit the job using the following command:
qsub namd.pbs
Your output should look similar to the following:
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