Charm++> cpu topology info is being gathered! Charm++> 1 unique compute nodes detected! Info: NAMD CVS for Linux-x86_64 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu 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 60100 for net-linux-x86_64 Info: Built Thu Sep 17 10:51:31 CST 2009 by chencong on sgi Info: 1 NAMD CVS Linux-x86_64 2 cl1n001 chencong Info: Running on 2 processors. Info: Charm++/Converse parallel runtime startup completed at 0.00350499 s Info: 1.62486 MB of memory in use based on CmiMemoryUsage Info: Changed directory to glucose-water-10 Info: Configuration file is glucose-water-10-npt.conf TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 36.73 0 0 Info: PERIODIC CELL BASIS 2 0 47.842 0 Info: PERIODIC CELL BASIS 3 0 0 59.338 Info: PERIODIC CELL CENTER 18.2819 24.0488 29.609 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCE STRATEGY New Load Balancers -- ASB Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 20 Info: MAX PAIR PARTITIONS 8 Info: SELF PARTITION ATOMS 154 Info: SELF2 PARTITION ATOMS 154 Info: PAIR PARTITION ATOMS 318 Info: PAIR2 PARTITION ATOMS 637 Info: MIN ATOMS PER PATCH 100 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME glucose-water-10-300.dcd Info: DCD FREQUENCY 250 Info: DCD FIRST STEP 250 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME glucose-water-10-300.xst Info: XST FREQUENCY 250 Info: VELOCITY DCD FILENAME glucose-water-10-300.veldcd Info: VELOCITY DCD FREQUENCY 1000 Info: VELOCITY DCD FIRST STEP 1000 Info: OUTPUT FILENAME glucose-water-10-300 Info: RESTART FILENAME glucose-water-10-300.restart Info: RESTART FREQUENCY 500 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 10 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 26 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 100 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 300 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ISOTROPIC 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 64 64 64 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_CVS_Linux-x86_64.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_CVS_Linux-x86_64.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 50 Info: RANDOM NUMBER SEED 12345678 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB Solute2Solvent-10.pdb Info: STRUCTURE FILE Solute2Solvent-10.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_carb.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 99 BONDS Info: 250 ANGLES Info: 694 DIHEDRAL Info: 4 IMPROPER Info: 0 CROSSTERM Info: 44 VDW Info: 0 VDW_PAIRS Info: TIME FOR READING PSF FILE: 0.0452719 Info: TIME FOR READING PDB FILE: 0.024668 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 9261 ATOMS Info: 6254 BONDS Info: 3427 ANGLES Info: 660 DIHEDRALS Info: 0 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 9141 RIGID BONDS Info: 18642 DEGREES OF FREEDOM Info: 3127 HYDROGEN GROUPS Info: TOTAL MASS = 55973.9 amu Info: TOTAL CHARGE = 7.82311e-07 e Info: MASS DENSITY = 0.891418 g/cm^3 Info: ATOM DENSITY = 0.0888167 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 0.149638 s, 4.06676 MB of memory in use Info: Startup phase 0 took 0.0343399 s, 4.06685 MB of memory in use Info: Startup phase 1 took 0.047904 s, 5.21385 MB of memory in use Info: Startup phase 2 took 0.0359969 s, 5.2878 MB of memory in use Info: PATCH GRID IS 1 (PERIODIC) BY 1 (PERIODIC) BY 2 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0961213 0.0525154 -0.0773916 Info: LARGEST PATCH (0) HAS 4644 ATOMS Info: CREATING 270 COMPUTE OBJECTS Info: Startup phase 3 took 0.0280051 s, 6.38806 MB of memory in use Info: PME using 2 and 2 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 Info: PME TRANS LOCATIONS: 0 1 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 4 took 0.0279989 s, 7.42474 MB of memory in use Info: Startup phase 5 took 0.0400031 s, 6.80055 MB of memory in use LDB: Measuring processor speeds ... Done. Info: Startup phase 6 took 1.23235 s, 6.80489 MB of memory in use Info: CREATING 270 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 2.64698e-23 AT 11.9138 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 1.40436e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 4.10282e-22 AT 11.9138 Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 3.56912e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.86076e-32 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.75473e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.62223e-32 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 2.12237e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 4.1359e-25 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 3.87741e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 5.97409e-16 AT 11.9138 Info: Startup phase 7 took 0.03984 s, 7.37932 MB of memory in use Info: Startup phase 8 took 0.00022316 s, 7.63182 MB of memory in use Info: Finished startup at 1.6363 s, 7.63182 MB of memory in use TCL: Minimizing for 1000 steps PRESSURE: 0 4.92508e+12 -1.72649e+12 3.84782e+12 -1.72649e+12 6.95473e+11 -1.3063e+12 3.84782e+12 -1.3063e+12 3.21172e+12 GPRESSURE: 0 4.92508e+12 -1.72649e+12 3.84782e+12 -1.72649e+12 6.95472e+11 -1.3063e+12 3.84782e+12 -1.3063e+12 3.21172e+12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 71243.9221 16814.5318 348.2546 0.0000 -29158.1720 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 104270.9078 9999999999.9999 9999999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 90 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 1.21377e+10 -3.95758e+09 8.86243e+09 -3.95758e+09 2.42791e+09 -2.94688e+09 8.86243e+09 -2.94688e+09 7.94786e+09 GPRESSURE: 1 1.21371e+10 -3.95778e+09 8.86225e+09 -3.95747e+09 2.4274e+09 -2.94697e+09 8.86238e+09 -2.94699e+09 7.94771e+09 ENERGY: 1 71327.0843 16911.1460 348.8609 0.0000 -29627.7163 2814728615.1121 0.0000 0.0000 0.0000 2814787574.4869 0.0000 2814787574.4869 2814787574.4869 0.0000 7504502279.7417 7504083096.4268 104270.9078 7504502279.7417 7504083096.4268 MINIMIZER SLOWLY MOVING 70 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 2.6079e+08 -6.41606e+07 1.68428e+08 -6.41606e+07 1.35695e+08 -4.43077e+06 1.68428e+08 -4.43077e+06 2.22039e+08 GPRESSURE: 2 2.60255e+08 -6.45418e+07 1.6808e+08 -6.39096e+07 1.35134e+08 -4.41927e+06 1.68305e+08 -4.47851e+06 2.21994e+08 ENERGY: 2 71747.3452 17052.4344 350.7879 0.0000 -29809.7519 77339143.3144 0.0000 0.0000 0.0000 77398484.1300 0.0000 77398484.1300 77398484.1300 0.0000 206174466.1478 205794237.7416 104270.9078 206174466.1478 205794237.7416 MINIMIZER SLOWLY MOVING 49 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.39722e+07 -4.62242e+06 7.5131e+06 -4.62242e+06 1.20788e+07 2.12327e+06 7.5131e+06 2.12327e+06 2.69251e+07 GPRESSURE: 3 2.3408e+07 -4.92783e+06 7.205e+06 -4.32151e+06 1.15829e+07 2.16824e+06 7.34461e+06 2.07307e+06 2.6834e+07 ENERGY: 3 72242.5741 17171.8210 350.5715 0.0000 -29831.9338 7888543.7246 0.0000 0.0000 0.0000 7948476.7573 0.0000 7948476.7573 7948476.7573 0.0000 20992036.3962 20608296.9347 104270.9078 20992036.3962 20608296.9347 MINIMIZER SLOWLY MOVING 31 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 3.60105e+06 264890 1.0055e+06 264890 4.84097e+06 1.55406e+06 1.0055e+06 1.55406e+06 5.67592e+06 GPRESSURE: 4 3.16698e+06 86178.1 881475 613157 4.44108e+06 1.58608e+06 881926 1.57019e+06 5.76875e+06 ENERGY: 4 73016.9596 17284.8051 352.1536 0.0000 -29889.2066 1782028.9271 0.0000 0.0000 0.0000 1842793.6388 0.0000 1842793.6388 1842793.6388 0.0000 4705979.7019 4458938.6055 104270.9078 4705979.7019 4458938.6055 MINIMIZER SLOWLY MOVING 13 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 1.76171e+06 215809 13255.9 215809 2.67788e+06 461639 13255.9 461639 3.34305e+06 GPRESSURE: 5 1.34301e+06 -127984 -150566 454058 2.34413e+06 494675 -120178 463691 3.40931e+06 ENERGY: 5 73431.9547 17347.4810 355.1041 0.0000 -29906.4343 990521.1933 0.0000 0.0000 0.0000 1051749.2989 0.0000 1051749.2989 1051749.2989 0.0000 2594211.6178 2365482.0056 104270.9078 2594211.6178 2365482.0056 MINIMIZER SLOWLY MOVING 8 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 1.50451e+06 190272 -92580.2 190272 2.45604e+06 302823 -92580.2 302823 2.50108e+06 GPRESSURE: 6 1.28098e+06 101935 -278128 371505 2.28293e+06 311978 -181887 342047 2.6059e+06 ENERGY: 6 73649.6392 17337.6228 351.5999 0.0000 -29901.6859 825590.3435 0.0000 0.0000 0.0000 887027.5196 0.0000 887027.5196 887027.5196 0.0000 2153879.6750 2056604.5476 104270.9078 2153879.6750 2056604.5476 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.55673e+12 TO 1.55673e+09 PRESSURE: 7 551099 77973.1 -77853.3 77973.1 708564 9390.63 -77853.3 9390.63 709922 GPRESSURE: 7 539697 66916.9 -50772.3 63241 721180 11546.8 -64961.2 17435.8 722750 ENERGY: 7 76253.1780 17677.8386 353.6335 0.0000 -29838.2404 265894.1935 0.0000 0.0000 0.0000 330340.6031 0.0000 330340.6031 330340.6031 0.0000 656528.2428 661208.9270 104270.9078 656528.2428 661208.9270 PRESSURE: 8 455419 62444.6 -148935 62444.6 480110 -11886.3 -148935 -11886.3 443633 GPRESSURE: 8 498690 86341.4 -106528 45481.2 565431 -1585.99 -157014 4891.93 441558 ENERGY: 8 79979.4697 18097.5998 357.1729 0.0000 -29753.4283 193518.0660 0.0000 0.0000 0.0000 262198.8801 0.0000 262198.8801 262198.8801 0.0000 459720.8299 501892.9338 104270.9078 459720.8299 501892.9338 PRESSURE: 9 1.71786e+06 62712.6 -1.46633e+06 62712.6 607861 66.6997 -1.46633e+06 66.6997 1.7835e+06 GPRESSURE: 9 1.8576e+06 81250 -1.38151e+06 61309.5 785986 -5780.99 -1.63624e+06 198082 1.70012e+06 ENERGY: 9 90851.6065 19349.6268 366.5095 0.0000 -29579.5664 537885.3381 0.0000 0.0000 0.0000 618873.5145 0.0000 618873.5145 618873.5145 0.0000 1369742.6333 1447902.7975 104270.9078 1369742.6333 1447902.7975 LINE MINIMIZER BRACKET: DX 1e-06 2e-06 DU -68141.7 356675 DUDX -1.64206e+11 -1.60814e+09 1.1872e+11 PRESSURE: 10 477798 62022 -178152 62022 467995 -16453.5 -178152 -16453.5 437694 GPRESSURE: 10 537933 99607.6 -129570 51066.2 569570 -5419.4 -195313 286.753 431548 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 80860.3858 18193.5734 358.3359 0.0000 -29735.8956 194344.3028 0.0000 0.0000 0.0000 264020.7023 0.0000 264020.7023 264020.7023 0.0000 461162.3186 513016.9561 104270.9078 461162.3186 513016.9561 LINE MINIMIZER BRACKET: DX 1e-06 2e-07 DU -68141.7 1821.82 DUDX -1.64206e+11 -1.60814e+09 1.9909e+10 PRESSURE: 11 457043 62367.1 -151513 62367.1 478596 -12326.5 -151513 -12326.5 442432 GPRESSURE: 11 501825 87469.7 -108572 45914.2 565448 -1965.69 -160403 4491.13 439984 ENERGY: 11 80065.5181 18106.9223 357.2775 0.0000 -29751.6774 193410.0743 0.0000 0.0000 0.0000 262188.1148 0.0000 262188.1148 262188.1148 0.0000 459356.9836 502418.7428 104270.9078 459356.9836 502418.7428 LINE MINIMIZER BRACKET: DX 2e-08 1.8e-07 DU -10.7653 1832.59 DUDX -1.60814e+09 5.31245e+08 1.9909e+10 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.40621e+11 TO 1.40621e+08 PRESSURE: 12 269474 57084.2 -60987.9 57084.2 340773 -2792.27 -60987.9 -2792.27 317585 GPRESSURE: 12 264696 46581.7 -38497.8 40893.3 358028 190.935 -48712.4 162.794 324216 ENERGY: 12 79877.2588 18034.0566 356.3943 0.0000 -29765.3012 137208.0527 0.0000 0.0000 0.0000 205710.4612 0.0000 205710.4612 205710.4612 0.0000 309277.3130 315646.3273 104270.9078 309277.3130 315646.3273 PRESSURE: 13 278143 48526.5 -71600.9 48526.5 315532 -413.578 -71600.9 -413.578 288525 GPRESSURE: 13 265756 56487.1 -30735.8 39997.8 325143 11990.8 -56501.5 -11737.9 278615 ENERGY: 13 79778.0019 17978.2063 355.7398 0.0000 -29767.7950 131536.9952 0.0000 0.0000 0.0000 199881.1482 0.0000 199881.1482 199881.1482 0.0000 294066.6625 289838.3098 104270.9078 294066.6625 289838.3098 PRESSURE: 14 1.18879e+06 151966 -525204 151966 802368 -172733 -525204 -172733 507864 GPRESSURE: 14 1.13322e+06 221342 -380819 131156 833686 -82617.7 -492445 -220337 420830 ENERGY: 14 79864.2482 17936.3995 355.3499 0.0000 -29756.5157 333657.6243 0.0000 0.0000 0.0000 402057.1062 0.0000 402057.1062 402057.1062 0.0000 833005.7014 795911.8839 104270.9078 833005.7014 795911.8839 LINE MINIMIZER BRACKET: DX 1e-06 2e-06 DU -5829.31 202176 DUDX -1.95085e+10 7.6006e+09 5.69061e+10 PRESSURE: 15 265727 52533.5 -63956 52533.5 316036 -1116.25 -63956 -1116.25 292333 GPRESSURE: 15 256391 52337.6 -32984.9 42515.1 325638 6116.1 -49975 -7104.82 290489 ENERGY: 15 79797.1086 17991.7143 355.9025 0.0000 -29767.8716 130516.5843 0.0000 0.0000 0.0000 198893.4382 0.0000 198893.4382 198893.4382 0.0000 291365.2437 290839.5865 104270.9078 291365.2437 290839.5865 LINE MINIMIZER BRACKET: DX 7.17027e-07 2.82973e-07 DU -6817.02 987.71 DUDX -1.95085e+10 -3.67196e+08 7.6006e+09 PRESSURE: 16 266576 52190.5 -64541.4 52190.5 315742 -1038.48 -64541.4 -1038.48 291801 GPRESSURE: 16 256991 52665.8 -32820.4 42346.3 325264 6577.76 -50474.6 -7481.41 289317 ENERGY: 16 79794.8756 17990.2771 355.8854 0.0000 -29767.8882 130520.2866 0.0000 0.0000 0.0000 198893.4365 0.0000 198893.4365 198893.4365 0.0000 291372.9490 290524.0544 104270.9078 291372.9490 290524.0544 LINE MINIMIZER BRACKET: DX 2.82973e-08 2.54675e-07 DU -0.00170133 987.712 DUDX -3.67196e+08 3.68751e+08 7.6006e+09 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.86224e+10 TO 1.86224e+07 PRESSURE: 17 214081 63709.3 -52312 63709.3 280603 -5194.21 -52312 -5194.21 266634 GPRESSURE: 17 207565 56359.2 -30914.5 53917.3 288106 -2865.98 -40483.8 -6334.77 269720 ENERGY: 17 79726.0423 17986.5573 356.0484 0.0000 -29773.9608 116462.3939 0.0000 0.0000 0.0000 184757.0811 0.0000 184757.0811 184757.0811 0.0000 253772.4931 255130.3043 104270.9078 253772.4931 255130.3043 PRESSURE: 18 185171 65659.9 -48768.2 65659.9 256266 -6495.43 -48768.2 -6495.43 247747 GPRESSURE: 18 180174 55075.4 -32966.3 56596.7 262480 -6441.72 -38537.8 -5289.44 252932 ENERGY: 18 79667.7171 17984.0873 356.1853 0.0000 -29778.1260 107481.6954 0.0000 0.0000 0.0000 175711.5590 0.0000 175711.5590 175711.5590 0.0000 229728.0787 231862.0320 104270.9078 229728.0787 231862.0320 PRESSURE: 19 155575 63508.6 -52940.5 63508.6 220254 -7267.41 -52940.5 -7267.41 222408 GPRESSURE: 19 152379 50840.4 -41671.1 56008.7 225141 -8747 -45248.7 -4500.31 227424 ENERGY: 19 79582.7219 17983.1063 356.3971 0.0000 -29781.7247 96175.4761 0.0000 0.0000 0.0000 164315.9767 0.0000 164315.9767 164315.9767 0.0000 199412.0670 201647.9831 104270.9078 199412.0670 201647.9831 PRESSURE: 20 245292 68555.2 -181684 68555.2 171116 -17771.8 -181684 -17771.8 302531 GPRESSURE: 20 250926 47960.6 -166296 63058.9 174045 -20053.2 -182947 -7318.77 299102 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 79545.2427 17997.1110 356.6707 0.0000 -29773.2625 111360.9747 0.0000 0.0000 0.0000 179486.7367 0.0000 179486.7367 179486.7367 0.0000 239646.1702 241357.5158 104270.9078 239646.1702 241357.5158 LINE MINIMIZER BRACKET: DX 2e-06 4e-06 DU -11395.6 15170.8 DUDX -7.5873e+09 -3.98671e+09 1.50684e+10 PRESSURE: 21 151483 62202.3 -61380.5 62202.3 205319 -7643.72 -61380.5 -7643.72 216989 GPRESSURE: 21 149299 48830.8 -50589.6 55328.1 209806 -9427.46 -54992.9 -4342.84 220840 ENERGY: 21 79555.8419 17984.6861 356.4819 0.0000 -29781.4400 93148.7284 0.0000 0.0000 0.0000 161264.2984 0.0000 161264.2984 161264.2984 0.0000 191263.6084 193315.0186 104270.9078 191263.6084 193315.0186 LINE MINIMIZER BRACKET: DX 1.02494e-06 2.97506e-06 DU -3051.68 18222.4 DUDX -3.98671e+09 -1.82789e+09 1.50684e+10 PRESSURE: 22 152329 61892.7 -65857.8 61892.7 200720 -7853.96 -65857.8 -7853.96 216999 GPRESSURE: 22 150581 48182.1 -55000.9 55196.6 205085 -9719.19 -59965 -4275.58 220330 ENERGY: 22 79549.4534 17985.5248 356.5075 0.0000 -29781.0493 92689.9904 0.0000 0.0000 0.0000 160800.4268 0.0000 160800.4268 160800.4268 0.0000 190016.0229 191998.9255 104270.9078 190016.0229 191998.9255 LINE MINIMIZER BRACKET: DX 3.4189e-07 2.63317e-06 DU -463.872 18686.3 DUDX -1.82789e+09 -8.56235e+08 1.50684e+10 PRESSURE: 23 153960 61726.2 -70115.8 61726.2 197297 -8070.1 -70115.8 -8070.1 217863 GPRESSURE: 23 152605 47687.7 -59124.1 55157.9 201567 -9994.44 -64642.8 -4213.25 220740 ENERGY: 23 79545.4256 17986.2760 356.5264 0.0000 -29780.6490 92580.9302 0.0000 0.0000 0.0000 160688.5092 0.0000 160688.5092 160688.5092 0.0000 189706.6006 191637.4341 104270.9078 189706.6006 191637.4341 LINE MINIMIZER BRACKET: DX 2.63317e-07 2.36985e-06 DU -111.918 18798.2 DUDX -8.56235e+08 2.88613e+07 1.50684e+10 PRESSURE: 24 153754 61739.5 -69653.4 61739.5 197635 -8045.87 -69653.4 -8045.87 217738 GPRESSURE: 24 152357 47737 -58678.7 55158.8 201914 -9964.41 -64136.6 -4219.97 220663 ENERGY: 24 79545.7933 17986.1968 356.5246 0.0000 -29780.6927 92581.1794 0.0000 0.0000 0.0000 160689.0013 0.0000 160689.0013 160689.0013 0.0000 189708.9010 191644.8736 104270.9078 189708.9010 191644.8736 LINE MINIMIZER BRACKET: DX 2.63317e-08 2.36985e-06 DU -0.492109 18798.2 DUDX -6.59814e+07 2.88613e+07 1.50684e+10 PRESSURE: 25 153897 61730.2 -69974.6 61730.2 197399 -8062.68 -69974.6 -8062.68 217824 GPRESSURE: 25 152529 47702.7 -58988.1 55158.1 201672 -9985.26 -64488.3 -4215.3 220716 ENERGY: 25 79545.5364 17986.2518 356.5259 0.0000 -29780.6624 92580.7426 0.0000 0.0000 0.0000 160688.3943 0.0000 160688.3943 160688.3943 0.0000 189706.6081 191638.9992 104270.9078 189706.6081 191638.9992 LINE MINIMIZER BRACKET: DX 1.83405e-08 7.99122e-09 DU -0.607036 0.114927 DUDX -6.59814e+07 -77393.9 2.88613e+07 LINE MINIMIZER REDUCING GRADIENT FROM 9.36168e+09 TO 9.36168e+06 PRESSURE: 26 122721 60007.6 -56833.3 60007.6 179850 -7052.9 -56833.3 -7052.9 189199 GPRESSURE: 26 121240 48480.7 -46283.5 53370.8 183716 -9329.18 -50392.8 -4018.66 192788 ENERGY: 26 79350.5269 17976.4435 356.1526 0.0000 -29785.3109 82934.7895 0.0000 0.0000 0.0000 150832.6015 0.0000 150832.6015 150832.6015 0.0000 163923.0769 165914.5940 104270.9078 163923.0769 165914.5940 PRESSURE: 27 102414 58555.6 -50931.6 58555.6 164136 -6122.1 -50931.6 -6122.1 168411 GPRESSURE: 27 101239 48620.1 -40374.6 51838.8 167631 -8766.23 -43899.1 -3347.34 172393 ENERGY: 27 79168.6135 17969.2058 355.7981 0.0000 -29789.0468 75854.9822 0.0000 0.0000 0.0000 143559.5528 0.0000 143559.5528 143559.5528 0.0000 144986.7794 147087.3860 104270.9078 144986.7794 147087.3860 PRESSURE: 28 75844.7 56364.6 -46942.9 56364.6 137373 -4575 -46942.9 -4575 138387 GPRESSURE: 28 75550.5 48483.6 -35923.8 49447.2 140254 -7941.12 -39093.5 -1867.81 142813 ENERGY: 28 78844.4718 17963.1473 355.1809 0.0000 -29794.2866 65478.1820 0.0000 0.0000 0.0000 132846.6953 0.0000 132846.6953 132846.6953 0.0000 117201.7640 119539.3135 104270.9078 117201.7640 119539.3135 PRESSURE: 29 44177.5 53990.9 -45619.9 53990.9 98097.5 -2600.55 -45619.9 -2600.55 99297.6 GPRESSURE: 29 45367.6 48585.2 -33505.6 46483.6 100287 -7219.28 -36670.5 -218.685 104132 ENERGY: 29 78366.3210 17982.9327 354.5343 0.0000 -29798.1834 51826.9542 0.0000 0.0000 0.0000 118732.5587 0.0000 118732.5587 118732.5587 0.0000 80524.1936 83262.2961 104270.9078 80524.1936 83262.2961 PRESSURE: 30 13030.6 53673.2 -43301.3 53673.2 55158.1 -1704.46 -43301.3 -1704.46 58517.2 GPRESSURE: 30 15836.5 50784.9 -30492.3 43812.1 57194.1 -8581.22 -33698.4 -1913.66 63512.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 78216.5930 18116.0299 356.0602 0.0000 -29789.6159 37810.7413 0.0000 0.0000 0.0000 104709.8085 0.0000 104709.8085 104709.8085 0.0000 42235.2708 45514.2605 104270.9078 42235.2708 45514.2605 PRESSURE: 31 -5261.59 58184.3 -34232.9 58184.3 36945 -7701.85 -34232.9 -7701.85 38698.6 GPRESSURE: 31 -979.8 51893.2 -37390.3 39379 36057.4 -34490.9 -27432.4 -18454.6 47627.3 ENERGY: 31 81739.7358 18681.3860 364.1181 0.0000 -29733.1744 32206.7403 0.0000 0.0000 0.0000 103258.8058 0.0000 103258.8058 103258.8058 0.0000 23460.6749 27568.2927 104270.9078 23460.6749 27568.2927 PRESSURE: 32 126448 126869 -43508.7 126869 312758 -207566 -43508.7 -207566 211894 GPRESSURE: 32 102311 105715 -89050.9 17392.9 556264 -291145 58102.7 -481187 302031 ENERGY: 32 105694.0087 20487.1598 378.6675 0.0000 -29532.1470 111145.1983 0.0000 0.0000 0.0000 208172.8874 0.0000 208172.8874 208172.8874 0.0000 217033.2540 320201.9535 104270.9078 217033.2540 320201.9535 LINE MINIMIZER BRACKET: DX 2.02058e-05 4.04115e-05 DU -1451 104914 DUDX -7.80165e+08 5.14925e+08 6.78718e+09 PRESSURE: 33 -1433.57 55545.9 -38271.8 55545.9 37684.3 -3335.34 -38271.8 -3335.34 41227.3 GPRESSURE: 33 2693.96 52138.5 -30965 41212.9 38735.8 -17294.6 -30117.2 -8310.87 47732.9 ENERGY: 33 79532.4235 18387.1213 360.1433 0.0000 -29763.2704 32328.1440 0.0000 0.0000 0.0000 100844.5617 0.0000 100844.5617 100844.5617 0.0000 25826.0022 29720.9061 104270.9078 25826.0022 29720.9061 LINE MINIMIZER BRACKET: DX 1.13394e-05 8.86638e-06 DU -3865.25 2414.24 DUDX -7.80165e+08 2.83391e+07 5.14925e+08 PRESSURE: 34 -507.726 55322.2 -38822.5 55322.2 38504.3 -3036.53 -38822.5 -3036.53 42120.5 GPRESSURE: 34 3500.45 52147.7 -30539.2 41484 39763.4 -15842.9 -30453.5 -7436.97 48383.1 ENERGY: 34 79325.9162 18354.4615 359.6853 0.0000 -29766.5595 32575.7900 0.0000 0.0000 0.0000 100849.2935 0.0000 100849.2935 100849.2935 0.0000 26705.6716 30548.9549 104270.9078 26705.6716 30548.9549 LINE MINIMIZER BRACKET: DX 1.13394e-06 8.86638e-06 DU -4.73182 2414.24 DUDX -3.698e+07 2.83391e+07 5.14925e+08 LINE MINIMIZER REDUCING GRADIENT FROM 1.54048e+09 TO 1.54048e+06 PRESSURE: 35 -10418 45927 -38404.7 45927 22273.9 -689.261 -38404.7 -689.261 27616.6 GPRESSURE: 35 -2721.83 43004.6 -26761.1 38490.7 28645.9 -3053.08 -30024.4 2625.41 39052.9 ENERGY: 35 78158.2605 18288.7537 359.3611 0.0000 -29777.9338 27319.9766 0.0000 0.0000 0.0000 94348.4181 0.0000 94348.4181 94348.4181 0.0000 13157.5155 21658.9757 104270.9078 13157.5155 21658.9757 PRESSURE: 36 -14414.9 42440.6 -37682.8 42440.6 15722.7 893.692 -37682.8 893.692 21574.3 GPRESSURE: 36 -5887.05 39356.8 -26389.7 36778.7 22936.3 -351.624 -29459.2 5857.33 33930.6 ENERGY: 36 77060.8184 18227.6052 359.0573 0.0000 -29789.9129 25077.7776 0.0000 0.0000 0.0000 90935.3456 0.0000 90935.3456 90935.3456 0.0000 7627.3468 16993.2903 104270.9078 7627.3468 16993.2903 PRESSURE: 37 -16631.6 39389.4 -36497.4 39389.4 9683.02 2734.99 -36497.4 2734.99 16388.4 GPRESSURE: 37 -7583.26 36717.8 -26078.8 34905.6 17647.4 1423.16 -28731.2 8266.27 28749.4 ENERGY: 37 75078.5443 18118.2757 358.5834 0.0000 -29815.5986 23095.6390 0.0000 0.0000 0.0000 86835.4438 0.0000 86835.4438 86835.4438 0.0000 3146.5794 12937.8568 104270.9078 3146.5794 12937.8568 PRESSURE: 38 -6569.4 36073.4 -37986.5 36073.4 5991.2 4579.51 -37986.5 4579.51 13837.2 GPRESSURE: 38 7640.02 38882 -31704.3 33013 16493.3 3430.99 -31798.4 9023.97 27176.5 ENERGY: 38 71976.5272 17948.5578 358.6164 0.0000 -29872.9087 23138.9657 0.0000 0.0000 0.0000 83549.7583 0.0000 83549.7583 83549.7583 0.0000 4419.6747 17103.2709 104270.9078 4419.6747 17103.2709 PRESSURE: 39 92765.7 -5321.21 -81732.4 -5321.21 37752.4 29452 -81732.4 29452 34001.6 GPRESSURE: 39 125964 20676.6 -81885 -16975.6 39472.9 40568.4 -85238.5 23211.8 57040.3 ENERGY: 39 69321.0204 17799.9908 362.2035 0.0000 -29973.8763 41930.2087 0.0000 0.0000 0.0000 99439.5471 0.0000 99439.5471 99439.5471 0.0000 54839.8618 74158.9629 104270.9078 54839.8618 74158.9629 LINE MINIMIZER BRACKET: DX 2.54949e-05 5.09898e-05 DU -3285.69 15889.8 DUDX -2.45332e+08 2.59074e+06 6.55275e+08 PRESSURE: 40 -8790.89 36425.8 -37396.6 36425.8 6045.3 4428.01 -37396.6 4428.01 13786.8 GPRESSURE: 40 4215.78 38082 -30178.1 33233.1 16272 3229.85 -30895.9 9176.13 26813.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 72234.4349 17962.6532 358.5445 0.0000 -29866.9296 22894.4083 0.0000 0.0000 0.0000 83583.1113 0.0000 83583.1113 83583.1113 0.0000 3680.3879 15767.0331 104270.9078 3680.3879 15767.0331 LINE MINIMIZER BRACKET: DX 2.54949e-06 5.09898e-05 DU -33.353 15889.8 DUDX -2.83834e+07 2.59074e+06 6.55275e+08 PRESSURE: 41 -6808.53 36110.9 -37920.6 36110.9 5993.72 4563.79 -37920.6 4563.79 13828.8 GPRESSURE: 41 7268.84 38793.9 -31535.5 33038.4 16469.3 3409.03 -31697.8 9042.21 27132.9 ENERGY: 41 72001.7912 17949.9386 358.6085 0.0000 -29872.3105 23111.4775 0.0000 0.0000 0.0000 83549.5053 0.0000 83549.5053 83549.5053 0.0000 4337.9848 16957.0137 104270.9078 4337.9848 16957.0137 LINE MINIMIZER BRACKET: DX 2.29454e-06 2.54949e-07 DU -33.606 0.252997 DUDX -2.83834e+07 -606557 2.59074e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.12283e+08 TO 812283 PRESSURE: 42 -23805.9 32249.9 -29701 32249.9 5128.66 5835.85 -29701 5835.85 8393.16 GPRESSURE: 42 -16714.1 31488.7 -19458.7 34878.7 11067.3 2518.75 -20451.8 9814.73 18340.6 ENERGY: 42 67184.7535 17629.0649 359.6513 0.0000 -29926.1527 19317.2918 0.0000 0.0000 0.0000 74564.6088 0.0000 74564.6088 74564.6088 0.0000 -3428.0201 4231.2736 104270.9078 -3428.0201 4231.2736 PRESSURE: 43 -24659 25622.1 -28526.8 25622.1 22966.5 14645.1 -28526.8 14645.1 10810 GPRESSURE: 43 -26628.4 29571.6 -13415.6 76652.7 2033.26 -17896.5 520.667 7470.95 7354.81 ENERGY: 43 62960.3907 17320.8361 360.6452 0.0000 -29992.6168 20966.2645 0.0000 0.0000 0.0000 71615.5197 0.0000 71615.5197 71615.5197 0.0000 3039.1616 -5746.7711 104270.9078 3039.1616 -5746.7711 PRESSURE: 44 12363.5 142313 18062.5 142313 428076 160071 18062.5 160071 65141.4 GPRESSURE: 44 121773 88300.7 -37627.5 484440 261247 -57947.4 145720 103999 -3068.13 ENERGY: 44 56290.2230 16756.6935 361.9393 0.0000 -30145.2211 81813.3038 0.0000 0.0000 0.0000 125076.9385 0.0000 125076.9385 125076.9385 0.0000 168526.9886 126650.4862 104270.9078 168526.9886 126650.4862 LINE MINIMIZER BRACKET: DX 1.93942e-05 3.87884e-05 DU -2949.09 53461.4 DUDX -2.92043e+08 4.9336e+07 5.40743e+08 PRESSURE: 45 -24664.5 26571.5 -28564.1 26571.5 18498.1 12654.7 -28564.1 12654.7 10045.9 GPRESSURE: 45 -25049.9 29675.3 -14362.9 65205.2 4369.69 -12271.7 -4595.13 8282.94 9865.27 ENERGY: 45 63445.8086 17357.7985 360.5324 0.0000 -29984.0246 20400.5841 0.0000 0.0000 0.0000 71580.6990 0.0000 71580.6990 71580.6990 0.0000 1293.1897 -3604.9812 104270.9078 1293.1897 -3604.9812 LINE MINIMIZER BRACKET: DX 1.70187e-05 2.37549e-06 DU -2983.91 34.8206 DUDX -2.92043e+08 -1.80746e+07 4.9336e+07 PRESSURE: 46 -24663 26310.2 -28552.7 26310.2 19632.1 13164.8 -28552.7 13164.8 10238.8 GPRESSURE: 46 -25478.8 29644.3 -14105.3 68063.7 3788 -13674.8 -3303.56 8084.66 9229.78 ENERGY: 46 63310.8957 17347.5697 360.5639 0.0000 -29986.3867 20541.8825 0.0000 0.0000 0.0000 71574.5251 0.0000 71574.5251 71574.5251 0.0000 1735.9844 -4153.6867 104270.9078 1735.9844 -4153.6867 LINE MINIMIZER BRACKET: DX 6.55855e-07 1.71963e-06 DU -6.17397 40.9946 DUDX -1.80746e+07 -613961 4.9336e+07 LINE MINIMIZER REDUCING GRADIENT FROM 2.80009e+09 TO 2.80009e+06 PRESSURE: 47 -24678.4 26904.8 -23764 26904.8 3174.26 6132.16 -23764 6132.16 7554.76 GPRESSURE: 47 -15759.3 24328.7 -16231.7 20737.1 15360.7 9090.97 -18145.5 12050.6 17109.8 ENERGY: 47 58147.9401 16892.6858 362.6228 0.0000 -30142.6584 17222.5186 0.0000 0.0000 0.0000 62483.1089 0.0000 62483.1089 62483.1089 0.0000 -4649.7975 5570.3967 104270.9078 -4649.7975 5570.3967 PRESSURE: 48 -22970 23295.5 -21121.5 23295.5 4276.11 7430.06 -21121.5 7430.06 10631 GPRESSURE: 48 -13896.2 20556.5 -13849.2 16878.5 17428.4 10724.2 -15251.9 12993.3 19125.7 ENERGY: 48 54470.7887 16506.3802 363.0113 0.0000 -30286.3713 17325.2413 0.0000 0.0000 0.0000 58379.0503 0.0000 58379.0503 58379.0503 0.0000 -2687.6134 7552.6240 104270.9078 -2687.6134 7552.6240 PRESSURE: 49 -13678.4 18846.8 -11962.3 18846.8 11440.5 11772.7 -11962.3 11772.7 25282.2 GPRESSURE: 49 6804.07 2626.5 -5232.48 9758.8 24994.1 17169 -10417.6 21068.3 41574.5 ENERGY: 49 51525.3856 15867.6453 361.3083 0.0000 -30552.8049 20845.4184 0.0000 0.0000 0.0000 58046.9527 0.0000 58046.9527 58046.9527 0.0000 7681.4343 24457.5649 104270.9078 7681.4343 24457.5649 LDB: ============= START OF LOAD BALANCING ============== 26.0113 LDB: ============== END OF LOAD BALANCING =============== 26.0115 PRESSURE: 50 6.40845e+07 2.00041e+07 9.43624e+06 2.00041e+07 6.39838e+06 2.94439e+06 9.43624e+06 2.94439e+06 1.72019e+06 GPRESSURE: 50 6.43593e+07 1.95011e+07 9.55194e+06 2.00867e+07 6.14358e+06 3.00458e+06 9.49593e+06 3.03202e+06 1.78328e+06 Info: Initial time: 2 CPUs 0.485415 s/step 2.80912 days/ns 12.5015 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 63742.5314 15312.9647 359.1012 0.0000 -31197.6855 9047272.8900 0.0000 0.0000 0.0000 9095489.8019 0.0000 9095489.8019 9095489.8019 0.0000 24067675.4639 24095377.7226 104270.9078 24067675.4639 24095377.7226 LINE MINIMIZER BRACKET: DX 2.83749e-05 5.67499e-05 DU -332.098 9.03744e+06 DUDX -2.29097e+08 2.85404e+08 8.38798e+09 PRESSURE: 51 -20694.5 20031.6 -17071.3 20031.6 7050.76 9359.57 -17071.3 9359.57 15070 GPRESSURE: 51 -6753.76 12916 -12023 12776.1 21035.1 12938.2 -16082.7 19341.5 27716.3 ENERGY: 51 52200.5650 16144.2143 362.2377 0.0000 -30423.2685 18172.1367 0.0000 0.0000 0.0000 56455.8852 0.0000 56455.8852 56455.8852 0.0000 475.4216 13999.2094 104270.9078 475.4216 13999.2094 LINE MINIMIZER BRACKET: DX 1.47464e-05 1.36286e-05 DU -1923.17 1591.07 DUDX -2.29097e+08 -1.73459e+07 2.85404e+08 PRESSURE: 52 -20311.3 19808.6 -16689.3 19808.6 7387.18 9535.76 -16689.3 9535.76 15780.4 GPRESSURE: 52 -5924.04 12209.8 -11667.3 12335.1 21501.5 13243.5 -15865.7 19702.1 28714.9 ENERGY: 52 52071.1590 16114.8590 362.1189 0.0000 -30435.9065 18335.7039 0.0000 0.0000 0.0000 56447.9344 0.0000 56447.9344 56447.9344 0.0000 952.0879 14764.1187 104270.9078 952.0879 14764.1187 LINE MINIMIZER BRACKET: DX 1.36286e-06 1.22657e-05 DU -7.95084 1599.02 DUDX -1.73459e+07 5.80338e+06 2.85404e+08 PRESSURE: 53 -20410.9 19862.9 -16785.6 19862.9 7301.88 9491.04 -16785.6 9491.04 15597.8 GPRESSURE: 53 -6136.63 12388.4 -11760.1 12443.9 21385.3 13166 -15925.3 19615.4 28460.9 ENERGY: 53 52102.1442 16122.1164 362.1480 0.0000 -30432.7508 18293.2988 0.0000 0.0000 0.0000 56446.9566 0.0000 56446.9566 56446.9566 0.0000 829.5952 14569.8594 104270.9078 829.5952 14569.8594 LINE MINIMIZER BRACKET: DX 1.02304e-06 3.3982e-07 DU -8.92865 0.977809 DUDX -1.73459e+07 -39303.1 5.80338e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.99084e+08 TO 399084 PRESSURE: 54 -22492.9 23824.2 -11836.1 23824.2 -8863.91 3863.86 -11836.1 3863.86 4800.08 GPRESSURE: 54 -9313.63 17567.4 -9082.58 18012.9 2794.29 8671.2 -10703.4 10362.6 17882.8 ENERGY: 54 47085.6420 15630.9892 366.7268 0.0000 -30554.9698 13968.9055 0.0000 0.0000 0.0000 46497.2937 0.0000 46497.2937 46497.2937 0.0000 -8852.2337 3787.8304 104270.9078 -8852.2337 3787.8304 PRESSURE: 55 -15581.4 25853.2 -6075.31 25853.2 -1468.14 12602.9 -6075.31 12602.9 12700.8 GPRESSURE: 55 361.521 17574.5 -467.636 20650.7 8850.81 19824.3 -4522.23 18081.2 29424.6 ENERGY: 55 43309.1968 15242.8924 369.2480 0.0000 -30684.6837 16294.6400 0.0000 0.0000 0.0000 44531.2935 0.0000 44531.2935 44531.2935 0.0000 -1449.5617 12878.9847 104270.9078 -1449.5617 12878.9847 PRESSURE: 56 155120 366228 212093 366228 1.3692e+06 796505 212093 796505 476316 GPRESSURE: 56 196014 277771 236734 365051 1.31322e+06 818420 208410 783110 500845 ENERGY: 56 39811.0685 14738.6429 370.2290 0.0000 -30948.5056 266755.2823 0.0000 0.0000 0.0000 290726.7171 0.0000 290726.7171 290726.7171 0.0000 666880.0564 670026.7575 104270.9078 666880.0564 670026.7575 LINE MINIMIZER BRACKET: DX 5.08724e-05 0.000101745 DU -1966 246195 DUDX -1.11123e+08 7.91579e+07 1.38248e+09 PRESSURE: 57 -19743.5 24536.6 -9039.83 24536.6 -6992.22 7367.39 -9039.83 7367.39 7727.65 GPRESSURE: 57 -5724.81 17152.5 -5885.2 18993.2 3922.44 13209.1 -7945.82 13055.6 22220.7 ENERGY: 57 44434.8329 15362.2654 368.4986 0.0000 -30641.2884 14585.4065 0.0000 0.0000 0.0000 44109.7149 0.0000 44109.7149 44109.7149 0.0000 -6336.0299 6806.1070 104270.9078 -6336.0299 6806.1070 LINE MINIMIZER BRACKET: DX 3.37806e-05 1.70918e-05 DU -2387.58 421.579 DUDX -1.11123e+08 -1.92658e+07 7.91579e+07 PRESSURE: 58 -19112.2 24727.8 -8546.67 24727.8 -6159.81 8219.43 -8546.67 8219.43 8531.79 GPRESSURE: 58 -4830.95 17151.4 -5109.98 19242 4643.5 14275 -7403.76 13841.3 23362.7 ENERGY: 58 44175.4061 15335.0701 368.6896 0.0000 -30650.8540 14839.4741 0.0000 0.0000 0.0000 44067.7860 0.0000 44067.7860 44067.7860 0.0000 -5580.0719 7725.0992 104270.9078 -5580.0719 7725.0992 LINE MINIMIZER BRACKET: DX 3.74775e-06 1.3344e-05 DU -41.9289 463.507 DUDX -1.92658e+07 -2.74054e+06 7.91579e+07 PRESSURE: 59 -18858 24806.9 -8353.94 24806.9 -5819.63 8557.07 -8353.94 8557.07 8851.8 GPRESSURE: 59 -4466.86 17160.1 -4791.3 19344 4941.74 14698.9 -7187.95 14157.4 23819.7 ENERGY: 59 44084.7362 15325.5271 368.7535 0.0000 -30654.2550 14943.6350 0.0000 0.0000 0.0000 44068.3968 0.0000 44068.3968 44068.3968 0.0000 -5275.2667 8098.1759 104270.9078 -5275.2667 8098.1759 LINE MINIMIZER BRACKET: DX 3.74775e-06 1.3344e-06 DU -41.9289 0.610787 DUDX -1.92658e+07 -2.74054e+06 3.7087e+06 PRESSURE: 60 -19005.3 24761 -8465.26 24761 -6017.05 8361.75 -8465.26 8361.75 8666.61 GPRESSURE: 60 -4678.13 17154.5 -4976.4 19284.8 4768.44 14453.6 -7312.84 13974.2 23555.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 44136.4498 15330.9725 368.7172 0.0000 -30652.3120 14883.1673 0.0000 0.0000 0.0000 44066.9949 0.0000 44066.9949 44066.9949 0.0000 -5451.9165 7881.7987 104270.9078 -5451.9165 7881.7987 LINE MINIMIZER BRACKET: DX 5.71715e-07 7.6269e-07 DU -0.791166 1.40195 DUDX -2.74054e+06 -16207.9 3.7087e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.72123e+08 TO 372123 PRESSURE: 61 -16342.2 22598.4 -7552.52 22598.4 -11106.8 3225.25 -7552.52 3225.25 4603.06 GPRESSURE: 61 -3711.34 15576.1 -4981.8 18007.7 -1080.66 7800.59 -6189.32 8187.76 17933.3 ENERGY: 61 39005.5723 14848.2588 369.1430 0.0000 -30763.8547 13163.3841 0.0000 0.0000 0.0000 36622.5036 0.0000 36622.5036 36622.5036 0.0000 -7615.3389 4380.4472 104270.9078 -7615.3389 4380.4472 PRESSURE: 62 -13247.1 20784.9 -6922.27 20784.9 -9265.07 4204.63 -6922.27 4204.63 6360.94 GPRESSURE: 62 -1602.97 13468.2 -5139.02 16769 -46.724 8187.77 -5442.59 8757.06 19387.5 ENERGY: 62 34830.6400 14419.9869 368.7810 0.0000 -30871.3971 13286.1687 0.0000 0.0000 0.0000 32034.1794 0.0000 32034.1794 32034.1794 0.0000 -5383.7497 5912.6185 104270.9078 -5383.7497 5912.6185 PRESSURE: 63 11722.1 -22676.7 -47784.3 -22676.7 98014.7 110241 -47784.3 110241 119818 GPRESSURE: 63 21564.5 -38163.8 -53716.3 -21157.3 115421 130193 -41545.2 126312 151265 ENERGY: 63 28888.2476 13832.0681 366.1779 0.0000 -31139.9381 43105.0868 0.0000 0.0000 0.0000 55051.6423 0.0000 55051.6423 55051.6423 0.0000 76518.2201 96083.6609 104270.9078 76518.2201 96083.6609 LINE MINIMIZER BRACKET: DX 3.1705e-05 6.34099e-05 DU -4588.32 23017.5 DUDX -1.7498e+08 -1.12352e+08 2.32274e+09 PRESSURE: 64 -12392.4 20326.4 -6890.43 20326.4 -8305.58 4910.18 -6890.43 4910.18 7331.38 GPRESSURE: 64 -857.68 12807.3 -5248.32 16459.5 677.288 8844.83 -5346.19 9404.05 20448.5 ENERGY: 64 33974.4937 14328.8369 368.5978 0.0000 -30899.2836 13493.9948 0.0000 0.0000 0.0000 31266.6396 0.0000 31266.6396 31266.6396 0.0000 -4455.5511 6756.0282 104270.9078 -4455.5511 6756.0282 LINE MINIMIZER BRACKET: DX 7.49374e-06 5.59162e-05 DU -767.54 23785 DUDX -1.12352e+08 -9.1573e+07 2.32274e+09 PRESSURE: 65 -11706.9 19926.5 -6945.41 19926.5 -7320.62 5691.24 -6945.41 5691.24 8346.36 GPRESSURE: 65 -226.1 12218.4 -5404.87 16177.3 1480.02 9625.79 -5345.51 10161.1 21582.5 ENERGY: 65 33363.6593 14266.0290 368.4370 0.0000 -30921.0446 13731.6869 0.0000 0.0000 0.0000 30808.7677 0.0000 30808.7677 30808.7677 0.0000 -3560.3805 7612.1445 104270.9078 -3560.3805 7612.1445 LINE MINIMIZER BRACKET: DX 5.59162e-06 5.03246e-05 DU -457.872 24242.9 DUDX -9.1573e+07 -7.1316e+07 2.32274e+09 PRESSURE: 66 -11041.5 19488.5 -7088.19 19488.5 -6136.99 6679.67 -7088.19 6679.67 9578.19 GPRESSURE: 66 406.121 11577.7 -5644.02 15853.8 2502.46 10654.2 -5430.89 11152.1 22972.4 ENERGY: 66 32832.3225 14214.7409 368.2751 0.0000 -30941.3354 14033.2288 0.0000 0.0000 0.0000 30507.2320 0.0000 30507.2320 30507.2320 0.0000 -2533.4315 8627.0014 104270.9078 -2533.4315 8627.0014 LINE MINIMIZER BRACKET: DX 5.03246e-06 4.52921e-05 DU -301.536 24544.4 DUDX -7.1316e+07 -4.74158e+07 2.32274e+09 PRESSURE: 67 -10388.7 18991.8 -7331.08 18991.8 -4723.19 7907.79 -7331.08 7907.79 11056.8 GPRESSURE: 67 1037.25 10866.7 -5986.61 15470.9 3783.04 11966.6 -5613.35 12413.3 24651.3 ENERGY: 67 32368.0353 14173.1243 368.1155 0.0000 -30960.1313 14404.7725 0.0000 0.0000 0.0000 30353.9163 0.0000 30353.9163 30353.9163 0.0000 -1351.6982 9823.8554 104270.9078 -1351.6982 9823.8554 LINE MINIMIZER BRACKET: DX 4.52921e-06 4.07629e-05 DU -153.316 24697.7 DUDX -4.74158e+07 -1.89486e+07 2.32274e+09 PRESSURE: 68 -9741.72 18417.3 -7686.09 18417.3 -3051.44 9404.82 -7686.09 9404.82 12809.3 GPRESSURE: 68 1668.38 10068.1 -6451.22 15013.1 5356.19 13596.4 -5902.66 13978 26650 ENERGY: 68 31961.3312 14138.6827 367.9609 0.0000 -30977.4391 14852.0997 0.0000 0.0000 0.0000 30342.6355 0.0000 30342.6355 30342.6355 0.0000 5.3743 11224.8424 104270.9078 5.3743 11224.8424 LINE MINIMIZER BRACKET: DX 4.07629e-06 3.66866e-05 DU -11.2808 24709 DUDX -1.89486e+07 1.49963e+07 2.32274e+09 PRESSURE: 69 -10022.9 18677.9 -7517.11 18677.9 -3811.94 8718.87 -7517.11 8718.87 12011.7 GPRESSURE: 69 1393.67 10427.3 -6233.04 15222.4 4633.9 12846.4 -5763.1 13258.1 25739.4 ENERGY: 69 32131.6945 14152.9425 368.0274 0.0000 -30970.0917 14647.8600 0.0000 0.0000 0.0000 30330.4328 0.0000 30330.4328 30330.4328 0.0000 -607.7040 10588.9853 104270.9078 -607.7040 10588.9853 LINE MINIMIZER BRACKET: DX 2.35567e-06 1.72062e-06 DU -23.4835 12.2027 DUDX -1.89486e+07 -501382 1.49963e+07 PRESSURE: 70 -9995.36 18653.1 -7532.66 18653.1 -3739.71 8783.7 -7532.66 8783.7 12087.5 GPRESSURE: 70 1420.57 10393 -6253.31 15202.6 4702.06 12917.1 -5775.83 13326 25825.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 32114.5713 14151.5003 368.0209 0.0000 -30970.8237 14667.2040 0.0000 0.0000 0.0000 30330.4727 0.0000 30330.4727 30330.4727 0.0000 -549.1986 10649.4705 104270.9078 -549.1986 10649.4705 LINE MINIMIZER BRACKET: DX 2.35567e-06 1.72062e-07 DU -23.4835 0.0398788 DUDX -1.89486e+07 -501382 966129 LINE MINIMIZER REDUCING GRADIENT FROM 3.21192e+08 TO 321192 PRESSURE: 71 -10330.8 16454.8 -6357.64 16454.8 -8752.11 4022.03 -6357.64 4022.03 9545.87 GPRESSURE: 71 -239.572 13084.9 -5435.73 12728.4 2734.46 6945.6 -5313.25 9577.17 22264.7 ENERGY: 71 28140.5377 13712.4946 366.1117 0.0000 -31128.0707 12951.4978 0.0000 0.0000 0.0000 24042.5712 0.0000 24042.5712 24042.5712 0.0000 -3179.0272 8253.1838 104270.9078 -3179.0272 8253.1838 PRESSURE: 72 -8048.28 14313.6 -5571.64 14313.6 -8341.16 3371.63 -5571.64 3371.63 11236.5 GPRESSURE: 72 1400.5 12502.3 -5220.69 10934.9 4087.85 5951.24 -5060.42 9577.1 23666.4 ENERGY: 72 25030.5886 13353.5098 363.1586 0.0000 -31286.8579 12959.0058 0.0000 0.0000 0.0000 20419.4049 0.0000 20419.4049 20419.4049 0.0000 -1717.6553 9718.2607 104270.9078 -1717.6553 9718.2607 PRESSURE: 73 884.385 8859.07 -4786.65 8859.07 -4094.92 2193.31 -4786.65 2193.31 16531.4 GPRESSURE: 73 8784.31 9749.61 -8242.79 6818.27 10765.5 4553.58 -6290.56 11718.5 29540.6 ENERGY: 73 21254.9363 12667.4316 354.9324 0.0000 -31594.4019 14758.7338 0.0000 0.0000 0.0000 17441.6322 0.0000 17441.6322 17441.6322 0.0000 4440.3005 16363.4767 104270.9078 4440.3005 16363.4767 PRESSURE: 74 236154 1318.44 -108327 1318.44 140340 -86133.3 -108327 -86133.3 185456 GPRESSURE: 74 222053 40067.1 -213295 46373.2 250012 -62943.8 -230348 -83013.6 243832 ENERGY: 74 23767.8968 11917.1214 349.8953 0.0000 -32212.8024 84555.8055 0.0000 0.0000 0.0000 88377.9166 0.0000 88377.9166 88377.9166 0.0000 187316.6033 238632.2230 104270.9078 187316.6033 238632.2230 LINE MINIMIZER BRACKET: DX 5.94297e-05 0.000118859 DU -2977.77 70936.3 DUDX -9.79159e+07 1.0253e+07 2.03808e+09 PRESSURE: 75 -475.371 9519.59 -4736.11 9519.59 -4815.68 2379.23 -4736.11 2379.23 15820.1 GPRESSURE: 75 7674.94 10071.4 -7520.95 7301.31 9696.28 4690.82 -5891.04 11337.8 28632.1 ENERGY: 75 21484.9161 12723.0971 355.7876 0.0000 -31564.0502 14426.3983 0.0000 0.0000 0.0000 17426.1490 0.0000 17426.1490 17426.1490 0.0000 3509.6923 15334.4336 104270.9078 3509.6923 15334.4336 LINE MINIMIZER BRACKET: DX 5.34868e-05 5.94297e-06 DU -2993.26 15.4832 DUDX -9.79159e+07 -4.77641e+06 1.0253e+07 PRESSURE: 76 -54.0674 9310.11 -4746.4 9310.11 -4594.1 2321.38 -4746.4 2321.38 16041.5 GPRESSURE: 76 8019.19 9968.02 -7737.74 7147.78 10026.1 4645.94 -6007.94 11455.3 28911.3 ENERGY: 76 21406.8354 12704.7589 355.5082 0.0000 -31573.8765 14528.2221 0.0000 0.0000 0.0000 17421.4480 0.0000 17421.4480 17421.4480 0.0000 3797.7842 15652.2134 104270.9078 3797.7842 15652.2134 LINE MINIMIZER BRACKET: DX 1.92273e-06 4.02024e-06 DU -4.70095 20.1842 DUDX -4.77641e+06 -86509.1 1.0253e+07 LINE MINIMIZER REDUCING GRADIENT FROM 1.16421e+08 TO 116421 PRESSURE: 77 -3103.61 9197.84 -5035.2 9197.84 -3472.91 3971.95 -5035.2 3971.95 9247.52 GPRESSURE: 77 5531.17 9142.48 -6395.18 6923.5 10192.9 5003.3 -4947.21 9786.45 19279.6 ENERGY: 77 18620.1310 12231.1122 348.5492 0.0000 -31753.1240 12770.2749 0.0000 0.0000 0.0000 12216.9433 0.0000 12216.9433 12216.9433 0.0000 890.3297 11667.9193 104270.9078 890.3297 11667.9193 PRESSURE: 78 -3150.4 8893.32 -4075.03 8893.32 1775.99 4268.83 -4075.03 4268.83 10404.5 GPRESSURE: 78 5696.61 8446.64 -5101.94 6567.1 14701.6 4582.99 -3668.81 8923.94 19750.1 ENERGY: 78 16964.6663 11895.7915 346.4078 0.0000 -31929.3155 13162.1855 0.0000 0.0000 0.0000 10439.7356 0.0000 10439.7356 10439.7356 0.0000 3010.0373 13382.7861 104270.9078 3010.0373 13382.7861 PRESSURE: 79 9406.31 3338.75 7359.42 3338.75 34992.9 -9231.95 7359.42 -9231.95 32530 GPRESSURE: 79 18327 1652.58 9785.27 -412.142 49272.8 -11911 7594.55 -6714.57 43189.3 ENERGY: 79 16837.2184 11564.3486 349.6396 0.0000 -32283.3857 21633.0957 0.0000 0.0000 0.0000 18100.9165 0.0000 18100.9165 18100.9165 0.0000 25643.0766 36929.6941 104270.9078 25643.0766 36929.6941 LINE MINIMIZER BRACKET: DX 7.68546e-05 0.000153709 DU -1777.21 7661.18 DUDX -4.05984e+07 -5.77714e+06 1.64122e+08 PRESSURE: 80 -2918.24 8813.01 -3755.88 8813.01 3422.53 4178.67 -3755.88 4178.67 10907.1 GPRESSURE: 80 5925.71 8303.71 -4816.8 6464.34 16290.2 4449.44 -3357.41 8639.86 20114.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 16766.3840 11847.0208 346.8646 0.0000 -31964.4651 13411.4288 0.0000 0.0000 0.0000 10407.2332 0.0000 10407.2332 10407.2332 0.0000 3803.7915 14110.1868 104270.9078 3803.7915 14110.1868 LINE MINIMIZER BRACKET: DX 1.53709e-05 0.000138338 DU -32.5024 7693.68 DUDX -5.77714e+06 1.61033e+06 1.64122e+08 PRESSURE: 81 -2975.75 8831.64 -3828.52 8831.64 3046.3 4204.92 -3828.52 4204.92 10789.6 GPRESSURE: 81 5870.34 8335.11 -4879.84 6488.16 15924.1 4482.22 -3426.49 8706.78 20027.9 ENERGY: 81 16805.5732 11857.0673 346.7268 0.0000 -31956.8670 13352.0935 0.0000 0.0000 0.0000 10404.5938 0.0000 10404.5938 10404.5938 0.0000 3620.0645 13940.7776 104270.9078 3620.0645 13940.7776 LINE MINIMIZER BRACKET: DX 1.20483e-05 3.32256e-06 DU -35.1418 2.63934 DUDX -5.77714e+06 -18856.3 1.61033e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.04826e+08 TO 104826 PRESSURE: 82 -4775.99 8909.58 -4896.41 8909.58 -2152.1 4255.12 -4896.41 4255.12 7643.73 GPRESSURE: 82 4553.49 8245.04 -4990.62 6877.03 9035.51 3629.8 -4336.7 6911.75 16434.3 ENERGY: 82 15072.1828 11534.7850 351.0824 0.0000 -32081.3104 11571.3760 0.0000 0.0000 0.0000 6448.1157 0.0000 6448.1157 6448.1157 0.0000 238.5474 10007.7574 104270.9078 238.5474 10007.7574 PRESSURE: 83 -4294.37 8697.82 -4653.81 8697.82 -2843.44 4823.39 -4653.81 4823.39 8391.58 GPRESSURE: 83 5702.61 8101.85 -4138.31 6813.58 7422.93 3876.43 -4199.6 6209.65 17239.1 ENERGY: 83 14123.1148 11289.6769 353.9541 0.0000 -32192.8082 11309.2760 0.0000 0.0000 0.0000 4883.2136 0.0000 4883.2136 4883.2136 0.0000 417.9253 10121.5437 104270.9078 417.9253 10121.5437 PRESSURE: 84 8342.9 9488.59 1240.31 9488.59 -1793.37 4776.77 1240.31 4776.77 19474.8 GPRESSURE: 84 20481.2 10179.1 3643.21 8619.21 9462.93 4448 746.755 5420.61 28533.8 ENERGY: 84 14223.2426 10995.3370 358.3709 0.0000 -32384.1226 14281.9135 0.0000 0.0000 0.0000 7474.7415 0.0000 7474.7415 7474.7415 0.0000 8674.7873 19492.6356 104270.9078 8674.7873 19492.6356 LINE MINIMIZER BRACKET: DX 5.93679e-05 0.000118736 DU -1564.9 2591.53 DUDX -4.1991e+07 -1.18096e+07 7.49698e+07 PRESSURE: 85 -3614.35 8612.62 -4504.65 8612.62 -2800.52 4933.22 -4504.65 4933.22 9187.87 GPRESSURE: 85 6705.69 8148.81 -3857.86 6785.71 7323.95 3980.17 -4184.19 5952.15 18110.5 ENERGY: 85 13966.2784 11220.4864 354.7045 0.0000 -32229.4814 11427.2769 0.0000 0.0000 0.0000 4739.2647 0.0000 4739.2647 4739.2647 0.0000 924.3331 10713.3865 104270.9078 924.3331 10713.3865 LINE MINIMIZER BRACKET: DX 2.08443e-05 9.78915e-05 DU -143.949 2735.48 DUDX -1.18096e+07 -1.99961e+06 7.49698e+07 PRESSURE: 86 -3177.5 8588.05 -4397.74 8588.05 -2758.32 4959.14 -4397.74 4959.14 9673.39 GPRESSURE: 86 7309.75 8205.95 -3697.13 6799.65 7342.68 4017.48 -4156.4 5826.49 18633.9 ENERGY: 86 13922.0813 11189.7951 355.0526 0.0000 -32246.2763 11521.7899 0.0000 0.0000 0.0000 4742.4425 0.0000 4742.4425 4742.4425 0.0000 1245.8576 11095.4477 104270.9078 1245.8576 11095.4477 LINE MINIMIZER BRACKET: DX 2.08443e-05 9.78915e-06 DU -143.949 3.1778 DUDX -1.18096e+07 -1.99961e+06 2.66218e+06 PRESSURE: 87 -3436.48 8600.4 -4462.73 8600.4 -2783.8 4946.51 -4462.73 4946.51 9387.37 GPRESSURE: 87 6954.45 8170.41 -3792.61 6788.8 7326.9 3997.33 -4175.2 5898.3 18326.4 ENERGY: 87 13945.0265 11207.1814 354.8496 0.0000 -32236.7383 11464.7250 0.0000 0.0000 0.0000 4735.0441 0.0000 4735.0441 4735.0441 0.0000 1055.6941 10869.2391 104270.9078 1055.6941 10869.2391 LINE MINIMIZER BRACKET: DX 4.21095e-06 5.5782e-06 DU -4.22056 7.39837 DUDX -1.99961e+06 -4152.11 2.66218e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.15124e+07 TO 51512.4 PRESSURE: 88 -5088.25 7860.73 -3916.55 7860.73 -3881.69 4907.86 -3916.55 4907.86 6569.08 GPRESSURE: 88 4434.53 7376.61 -3249.92 6236.28 5349.7 4190.18 -3453.37 5527.27 13838.5 ENERGY: 88 12564.7805 10895.2481 356.3757 0.0000 -32249.5670 10248.9437 0.0000 0.0000 0.0000 1815.7810 0.0000 1815.7810 1815.7810 0.0000 -800.2849 7874.2435 104270.9078 -800.2849 7874.2435 PRESSURE: 89 -5422.38 6958.48 -3158.21 6958.48 -4286.74 4543.83 -3158.21 4543.83 5653.81 GPRESSURE: 89 3359.24 6416.7 -2811.83 5493.24 4080.16 4160.43 -2885.5 4823.74 11400.1 ENERGY: 89 11549.7101 10633.3154 356.8456 0.0000 -32265.1135 9616.3246 0.0000 0.0000 0.0000 -108.9178 0.0000 -108.9178 -108.9178 0.0000 -1351.7714 6279.8194 104270.9078 -1351.7714 6279.8194 PRESSURE: 90 -2517.61 4632.58 -281.629 4632.58 -3968.25 2765.91 -281.629 2765.91 7163.12 GPRESSURE: 90 3923.88 3950.52 -2479.14 3885.68 3276.8 3849.31 -1638.67 2610.41 8636.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 10589.1531 10291.0186 357.5676 0.0000 -32297.4544 9639.4279 0.0000 0.0000 0.0000 -1420.2872 0.0000 -1420.2872 -1420.2872 0.0000 225.7546 5278.9790 104270.9078 225.7546 5278.9790 PRESSURE: 91 111972 -21293 128409 -21293 3799.39 -27373 128409 -27373 162318 GPRESSURE: 91 77402.1 -41669.6 48962.6 -15298.1 16712.1 -11300.1 76134.6 -52987.9 68841.4 ENERGY: 91 12673.4809 10254.4486 359.0199 0.0000 -32353.3489 44286.0060 0.0000 0.0000 0.0000 35219.6065 0.0000 35219.6065 35219.6065 0.0000 92696.5574 54318.5204 104270.9078 92696.5574 54318.5204 LINE MINIMIZER BRACKET: DX 0.000139195 0.00027839 DU -1311.37 36639.9 DUDX -2.16348e+07 4.45909e+06 3.68701e+08 PRESSURE: 92 -3414.31 5115.45 -1023.64 5115.45 -4126.93 3206.84 -1023.64 3206.84 6533.21 GPRESSURE: 92 3574.15 4470.68 -2501.31 4183.41 3221.31 3927.96 -1931.14 3125.56 8958.17 ENERGY: 92 10649.4708 10329.4249 357.3472 0.0000 -32292.4443 9494.7493 0.0000 0.0000 0.0000 -1461.4521 0.0000 -1461.4521 -1461.4521 0.0000 -336.0073 5251.2100 104270.9078 -336.0073 5251.2100 LINE MINIMIZER BRACKET: DX 0.000116837 2.23586e-05 DU -1352.53 41.1649 DUDX -2.16348e+07 -661530 4.45909e+06 PRESSURE: 93 -3308.71 5055.6 -935.864 5055.6 -4108.84 3153.59 -935.864 3153.59 6604.09 GPRESSURE: 93 3613.39 4406.6 -2498.2 4145.7 3223.73 3918.52 -1896.35 3063.2 8912.95 ENERGY: 93 10639.4706 10323.9988 357.3745 0.0000 -32293.1114 9509.8026 0.0000 0.0000 0.0000 -1462.4649 0.0000 -1462.4649 -1462.4649 0.0000 -271.1546 5250.0222 104270.9078 -271.1546 5250.0222 LINE MINIMIZER BRACKET: DX 2.95505e-06 1.94036e-05 DU -1.01276 42.1777 DUDX -661530 -22788.6 4.45909e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.41522e+07 TO 44152.2 PRESSURE: 94 -4167.1 5593.09 -2537.68 5593.09 -3043.38 4122.82 -2537.68 4122.82 3475.64 GPRESSURE: 94 1685.52 4681.42 -2020.95 3922.71 2457.22 3360.52 -2133.72 4131.32 7667.96 ENERGY: 94 9815.0389 9952.0584 359.8216 0.0000 -32271.3203 8432.4457 0.0000 0.0000 0.0000 -3711.9558 0.0000 -3711.9558 -3711.9558 0.0000 -1244.9470 3936.9005 104270.9078 -1244.9470 3936.9005 PRESSURE: 95 -2936.27 4839.17 -2313.42 4839.17 -238.81 2938.55 -2313.42 2938.55 3993.16 GPRESSURE: 95 1137.88 3895.74 -1528.44 3334.97 3958.73 2206.32 -2020.32 3039.93 7637.63 ENERGY: 95 9941.4268 9707.9024 357.8238 0.0000 -32246.2293 8559.7726 0.0000 0.0000 0.0000 -3679.3037 0.0000 -3679.3037 -3679.3037 0.0000 272.6950 4244.7446 104270.9078 272.6950 4244.7446 LINE MINIMIZER BRACKET: DX 0.000117212 0.000117212 DU -2249.49 32.6521 DUDX -4.41522e+07 -7.15024e+06 7.57849e+06 PRESSURE: 96 -3652.54 5296.89 -2472.5 5296.89 -1877.67 3698.97 -2472.5 3698.97 3577.89 GPRESSURE: 96 1327.01 4351.31 -1785.57 3672.59 2932.69 2907.88 -2098.53 3750.98 7510.15 ENERGY: 96 9764.2187 9817.4645 359.1735 0.0000 -32259.5921 8409.1476 0.0000 0.0000 0.0000 -3909.5878 0.0000 -3909.5878 -3909.5878 0.0000 -650.7705 3923.2842 104270.9078 -650.7705 3923.2842 LINE MINIMIZER BRACKET: DX 5.64084e-05 6.08037e-05 DU -197.632 230.284 DUDX -7.15024e+06 38712.7 7.57849e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.23925e+07 TO 22392.5 PRESSURE: 97 -3340.63 5104.7 -2884.43 5104.7 -1266.29 4200.3 -2884.43 4200.3 2508.49 GPRESSURE: 97 1049.74 4331.27 -1753.48 3495.4 2569.46 3450.51 -1945.71 4490.06 6384 ENERGY: 97 9191.2095 9598.9210 357.3472 0.0000 -32240.4298 7987.2116 0.0000 0.0000 0.0000 -5105.7406 0.0000 -5105.7406 -5105.7406 0.0000 -699.4777 3334.4033 104270.9078 -699.4777 3334.4033 PRESSURE: 98 -2630.09 4848.91 -3047.41 4848.91 -264.714 4190.3 -3047.41 4190.3 2437.18 GPRESSURE: 98 980.756 4197.64 -1734.08 3340.96 2670.55 3510.15 -1889.39 4661.94 5986.82 ENERGY: 98 8764.7391 9404.3686 357.2973 0.0000 -32221.0720 7829.2581 0.0000 0.0000 0.0000 -5865.4088 0.0000 -5865.4088 -5865.4088 0.0000 -152.5419 3212.7071 104270.9078 -152.5419 3212.7071 PRESSURE: 99 -576.739 4303.14 -3401.25 4303.14 2292.95 3607.34 -3401.25 3607.34 3215.11 GPRESSURE: 99 1440.88 3912.54 -1900.87 3066.01 3678.66 3053.99 -2020.01 4400.47 6072.14 ENERGY: 99 8344.7218 9091.7523 357.9399 0.0000 -32181.8396 7899.2150 0.0000 0.0000 0.0000 -6488.2105 0.0000 -6488.2105 -6488.2105 0.0000 1643.7735 3730.5591 104270.9078 1643.7735 3730.5591 LDB: ============= START OF LOAD BALANCING ============== 50.3548 LDB: TIME 50.3555 LOAD: AVG 16.8174 MAX 24.125 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.21385 LDB: TIME 50.3557 LOAD: AVG 16.8174 MAX 16.8358 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 TorusLB 2.21385 LDB: TIME 50.3558 LOAD: AVG 16.8174 MAX 16.8358 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 TorusLB 2.21385 LDB: ============== END OF LOAD BALANCING =============== 50.3597 PRESSURE: 100 6306.83 3617.57 -5304.23 3617.57 10769.9 84.5483 -5304.23 84.5483 6995.33 GPRESSURE: 100 5550.05 3939.96 -3736 3204.37 9912.9 -607.524 -3597.2 1536.78 9305.64 Info: Initial time: 2 CPUs 0.480528 s/step 2.78084 days/ns 13.7326 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 9177.5184 8696.9065 354.3898 0.0000 -32101.5039 9571.9131 0.0000 0.0000 0.0000 -4300.7760 0.0000 -4300.7760 -4300.7760 0.0000 8024.0300 8256.1956 104270.9078 8024.0300 8256.1956 LINE MINIMIZER BRACKET: DX 0.000135544 0.000271089 DU -622.802 2187.43 DUDX -8.78607e+06 -535755 1.78691e+07 PRESSURE: 101 -77.0329 4198.41 -3507.62 4198.41 2891.44 3419.43 -3507.62 3419.43 3454.08 GPRESSURE: 101 1636.57 3867.59 -1980.86 3025.81 4006.39 2885.28 -2081.54 4275.41 6194.42 ENERGY: 101 8328.9275 9040.9771 357.8832 0.0000 -32173.9184 7965.2048 0.0000 0.0000 0.0000 -6480.9257 0.0000 -6480.9257 -6480.9257 0.0000 2089.4961 3945.7925 104270.9078 2089.4961 3945.7925 LINE MINIMIZER BRACKET: DX 0.000135544 2.71089e-05 DU -622.802 7.2848 DUDX -8.78607e+06 -535755 1.07443e+06 PRESSURE: 102 -413.783 4267.9 -3435.02 4267.9 2488.49 3547.62 -3435.02 3547.62 3291.89 GPRESSURE: 102 1501.82 3896.89 -1925.52 3051.49 3782.69 3001.07 -2039.09 4361.69 6109.01 ENERGY: 102 8336.9641 9074.4529 357.9429 0.0000 -32179.2034 7919.2143 0.0000 0.0000 0.0000 -6490.6292 0.0000 -6490.6292 -6490.6292 0.0000 1788.8638 3797.8418 104270.9078 1788.8638 3797.8418 LINE MINIMIZER BRACKET: DX 9.02679e-06 1.80821e-05 DU -2.41865 9.70345 DUDX -535755 -354.551 1.07443e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.34488e+07 TO 13448.8 PRESSURE: 103 1177.1 3482.38 -3037.37 3482.38 3111.74 3599.89 -3037.37 3599.89 3534.12 GPRESSURE: 103 1506.63 3595.27 -1919.85 2869.17 2985.65 3134.46 -1893.73 4441.48 5009.53 ENERGY: 103 7553.8308 8680.0818 355.6880 0.0000 -32185.0835 7726.5386 0.0000 0.0000 0.0000 -7868.9443 0.0000 -7868.9443 -7868.9443 0.0000 2607.6513 3167.2691 104270.9078 2607.6513 3167.2691 PRESSURE: 104 3532.27 2339.89 -2826.39 2339.89 4927.77 3101.17 -2826.39 3101.17 4399.55 GPRESSURE: 104 1975.49 3290.97 -2137.97 2894.37 3010.97 2729.73 -2114.09 4148.33 4493.39 ENERGY: 104 7094.2536 8339.2029 354.1465 0.0000 -32190.3591 7951.2028 0.0000 0.0000 0.0000 -8451.5534 0.0000 -8451.5534 -8451.5534 0.0000 4286.5308 3159.9475 104270.9078 4286.5308 3159.9475 PRESSURE: 105 10937.1 -1155.51 -3020 -1155.51 14503.3 -764.521 -3020 -764.521 9347.78 GPRESSURE: 105 3571.28 3625.86 -3293.12 6574.6 3906.37 -1478.29 -5421.39 3127.63 6231.26 ENERGY: 105 7124.6847 7866.9336 349.3804 0.0000 -32198.9635 10165.2567 0.0000 0.0000 0.0000 -6692.7081 0.0000 -6692.7081 -6692.7081 0.0000 11596.0848 4569.6358 104270.9078 11596.0848 4569.6358 LINE MINIMIZER BRACKET: DX 0.000132541 0.000265081 DU -582.609 1758.85 DUDX -7.42921e+06 -1.23443e+06 1.59947e+07 PRESSURE: 106 4098.79 2064.49 -2803.11 2064.49 5460.12 2924.2 -2803.11 2924.2 4659.82 GPRESSURE: 106 2101.98 3250.37 -2204.12 2971.84 3080.88 2565.04 -2229.39 4060.07 4467.22 ENERGY: 106 7040.7367 8279.0718 353.6982 0.0000 -32191.3380 8051.4615 0.0000 0.0000 0.0000 -8466.3699 0.0000 -8466.3699 -8466.3699 0.0000 4739.5767 3216.6940 104270.9078 4739.5767 3216.6940 LINE MINIMIZER BRACKET: DX 2.65081e-05 0.000238573 DU -14.8165 1773.66 DUDX -1.23443e+06 125889 1.59947e+07 PRESSURE: 107 4040.61 2092.8 -2805.17 2092.8 5403.85 2943.3 -2805.17 2943.3 4632.23 GPRESSURE: 107 2088.98 3253.97 -2197.18 2962.47 3073.14 2583.11 -2216.53 4069.26 4468.49 ENERGY: 107 7045.5160 8284.9597 353.7440 0.0000 -32191.2401 8040.5018 0.0000 0.0000 0.0000 -8466.5187 0.0000 -8466.5187 -8466.5187 0.0000 4692.2312 3210.2049 104270.9078 4692.2312 3210.2049 LINE MINIMIZER BRACKET: DX 2.38573e-05 2.65081e-06 DU -14.9653 0.148782 DUDX -1.23443e+06 -12740.9 125889 LINE MINIMIZER REDUCING GRADIENT FROM 2.10649e+07 TO 21064.9 PRESSURE: 108 4009.7 2695.09 -3333.31 2695.09 3501.46 3415.79 -3333.31 3415.79 4821.28 GPRESSURE: 108 2563.85 2761.96 -3103.62 2023.14 2308.56 3293.79 -2378.2 3776.21 3622.93 ENERGY: 108 6820.7222 7933.5678 350.1651 0.0000 -32241.3731 7624.1062 0.0000 0.0000 0.0000 -9512.8119 0.0000 -9512.8119 -9512.8119 0.0000 4110.8165 2831.7762 104270.9078 4110.8165 2831.7762 PRESSURE: 109 4638.8 2460.73 -3612.66 2460.73 3010.5 3342.65 -3612.66 3342.65 5317.01 GPRESSURE: 109 2907.96 2274.47 -3781.04 1677.89 1782.72 3258.69 -2885.28 3423.46 3287.81 ENERGY: 109 7029.2106 7683.1471 346.1814 0.0000 -32290.0432 7634.6572 0.0000 0.0000 0.0000 -9596.8469 0.0000 -9596.8469 -9596.8469 0.0000 4322.1033 2659.4987 104270.9078 4322.1033 2659.4987 PRESSURE: 110 6550.86 1566.84 -3873.17 1566.84 2745.33 3007.15 -3873.17 3007.15 7034.4 GPRESSURE: 110 4235.39 633.585 -5684.34 675.427 1882.81 2984.28 -4129.09 2470.02 3467.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 8636.2888 7483.2873 341.5143 0.0000 -32383.5098 8300.5566 0.0000 0.0000 0.0000 -7621.8627 0.0000 -7621.8627 -7621.8627 0.0000 5443.5337 3195.2531 104270.9078 5443.5337 3195.2531 LINE MINIMIZER BRACKET: DX 9.26111e-05 0.000185222 DU -84.035 1974.98 DUDX -5.05377e+06 3.01049e+06 1.86218e+07 PRESSURE: 111 4371.62 2570.95 -3508.23 2570.95 3170.12 3380.25 -3508.23 3380.25 5108.28 GPRESSURE: 111 2759.42 2467.36 -3506.12 1805.01 1958.42 3285.81 -2675.87 3564.7 3385.55 ENERGY: 111 6899.0965 7766.9094 347.7131 0.0000 -32271.5062 7606.1735 0.0000 0.0000 0.0000 -9651.6137 0.0000 -9651.6137 -9651.6137 0.0000 4216.6739 2701.1318 104270.9078 4216.6739 2701.1318 LINE MINIMIZER BRACKET: DX 5.70301e-05 3.5581e-05 DU -138.802 54.7668 DUDX -5.05377e+06 55946.6 3.01049e+06 PRESSURE: 112 4331.2 2586.88 -3491.19 2586.88 3197.87 3385.72 -3491.19 3385.72 5076.89 GPRESSURE: 112 2737.68 2497.31 -3464.06 1825.27 1989.77 3289.27 -2643.68 3586.69 3404.55 ENERGY: 112 6883.9883 7781.7953 347.9609 0.0000 -32268.5157 7604.2133 0.0000 0.0000 0.0000 -9650.5578 0.0000 -9650.5578 -9650.5578 0.0000 4201.9887 2710.6682 104270.9078 4201.9887 2710.6682 LINE MINIMIZER BRACKET: DX 5.70301e-06 3.5581e-05 DU -1.05586 54.7668 DUDX -426497 55946.6 3.01049e+06 PRESSURE: 113 4366.89 2572.83 -3506.26 2572.83 3173.31 3380.9 -3506.26 3380.9 5104.61 GPRESSURE: 113 2756.87 2470.85 -3501.21 1807.36 1962.02 3286.23 -2672.12 3567.26 3387.71 ENERGY: 113 6897.2615 7768.6160 347.7419 0.0000 -32271.1593 7605.9080 0.0000 0.0000 0.0000 -9651.6320 0.0000 -9651.6320 -9651.6320 0.0000 4214.9361 2702.1986 104270.9078 4214.9361 2702.1986 LINE MINIMIZER BRACKET: DX 5.04129e-06 6.61717e-07 DU -1.07417 0.018308 DUDX -426497 147.15 55946.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.13613e+07 TO 11361.3 PRESSURE: 114 2322.45 2462.05 -3279.04 2462.05 1981.5 3214.29 -3279.04 3214.29 4313.81 GPRESSURE: 114 1962.5 2014.93 -2850.14 1461.79 957.733 2931.88 -2332.96 3413.61 3483.26 ENERGY: 114 6739.8208 7483.7057 345.3149 0.0000 -32373.4212 7161.4310 0.0000 0.0000 0.0000 -10643.1488 0.0000 -10643.1488 -10643.1488 0.0000 2872.5893 2134.4994 104270.9078 2872.5893 2134.4994 PRESSURE: 115 1233.07 2197.8 -3233.39 2197.8 1508.36 2759.5 -3233.39 2759.5 4190.31 GPRESSURE: 115 1566.84 1794.54 -2639.99 1257.72 587.807 2376.87 -2209.75 2804.42 4128.59 ENERGY: 115 6802.5420 7258.0630 343.7071 0.0000 -32475.1598 7083.0635 0.0000 0.0000 0.0000 -10987.7841 0.0000 -10987.7841 -10987.7841 0.0000 2310.5786 2094.4137 104270.9078 2310.5786 2094.4137 PRESSURE: 116 913.399 848.549 -3218.59 848.549 3553.46 328.385 -3218.59 328.385 6764.17 GPRESSURE: 116 1434.15 1713.79 -2762.56 1102.27 2032.2 -397.246 -2221.45 -396.804 8207.45 ENERGY: 116 7594.6339 6993.8684 344.7665 0.0000 -32677.1819 8106.7082 0.0000 0.0000 0.0000 -9637.2049 0.0000 -9637.2049 -9637.2049 0.0000 3743.6752 3891.2665 104270.9078 3743.6752 3891.2665 LINE MINIMIZER BRACKET: DX 0.000119561 0.000239121 DU -344.635 1350.58 DUDX -5.46032e+06 -337453 1.36441e+07 PRESSURE: 117 1098.13 2125.55 -3238.64 2125.55 1490.09 2636.95 -3238.64 2636.95 4248.11 GPRESSURE: 117 1520.41 1773.76 -2634.85 1231.16 574.962 2236.65 -2201.73 2628.49 4333.31 ENERGY: 117 6841.5875 7220.3112 343.5319 0.0000 -32495.4487 7106.4592 0.0000 0.0000 0.0000 -10983.5590 0.0000 -10983.5590 -10983.5590 0.0000 2278.7778 2142.8936 104270.9078 2278.7778 2142.8936 LINE MINIMIZER BRACKET: DX 0.000119561 2.39121e-05 DU -344.635 4.22509 DUDX -5.46032e+06 -337453 694122 PRESSURE: 118 1186.06 2174.94 -3234.72 2174.94 1499.34 2720.57 -3234.72 2720.57 4206.01 GPRESSURE: 118 1550.61 1786.94 -2637.18 1248.52 581.343 2332.19 -2206.64 2748.84 4192.65 ENERGY: 118 6814.3790 7245.3989 343.6433 0.0000 -32481.8188 7089.2854 0.0000 0.0000 0.0000 -10989.1121 0.0000 -10989.1121 -10989.1121 0.0000 2297.1374 2108.2003 104270.9078 2297.1374 2108.2003 LINE MINIMIZER BRACKET: DX 7.84722e-06 1.60649e-05 DU -1.32806 5.55315 DUDX -337453 -955.86 694122 LINE MINIMIZER REDUCING GRADIENT FROM 1.00675e+07 TO 10067.5 PRESSURE: 119 -258.648 1682.12 -2657.54 1682.12 925.376 2549.64 -2657.54 2549.64 3673.69 GPRESSURE: 119 854.109 1265.45 -1969.87 709.528 447.308 2238.6 -1650.78 2506 3759.12 ENERGY: 119 6559.3430 6988.0338 345.1401 0.0000 -32611.6715 6884.7056 0.0000 0.0000 0.0000 -11834.4490 0.0000 -11834.4490 -11834.4490 0.0000 1446.8047 1686.8470 104270.9078 1446.8047 1686.8470 PRESSURE: 120 -1486 1090.7 -2039.05 1090.7 922.323 1790.03 -2039.05 1790.03 3975.1 GPRESSURE: 120 295.372 736.102 -1341.37 177.125 912.657 1508.76 -1202.64 1747.8 4102.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 6485.0254 6776.6877 347.3897 0.0000 -32740.8436 6942.0044 0.0000 0.0000 0.0000 -12189.7364 0.0000 -12189.7364 -12189.7364 0.0000 1137.1438 1770.3028 104270.9078 1137.1438 1770.3028 PRESSURE: 121 -3116.73 -1619.23 641.286 -1619.23 9211.01 -8632.09 641.286 -8632.09 15647 GPRESSURE: 121 -386.937 -1365.24 1131.38 -1575.81 9266.16 -9925.75 -24.2012 -7543.89 15947.2 ENERGY: 121 6887.6438 6486.9675 349.7798 0.0000 -32997.0657 9756.8783 0.0000 0.0000 0.0000 -9515.7963 0.0000 -9515.7963 -9515.7963 0.0000 7247.0771 8275.4771 104270.9078 7247.0771 8275.4771 LINE MINIMIZER BRACKET: DX 0.000105593 0.000211186 DU -355.287 2673.94 DUDX -5.8662e+06 -516415 3.91554e+07 PRESSURE: 122 -1705.15 947.884 -1897.13 947.884 1052.01 1504.87 -1897.13 1504.87 4209.09 GPRESSURE: 122 199.029 618.681 -1208.36 63.2908 1130.68 1216.76 -1117.31 1476.59 4332.75 ENERGY: 122 6492.0841 6739.5249 347.3101 0.0000 -32766.5969 7001.8499 0.0000 0.0000 0.0000 -12185.8279 0.0000 -12185.8279 -12185.8279 0.0000 1185.3145 1887.4869 104270.9078 1185.3145 1887.4869 LINE MINIMIZER BRACKET: DX 0.000105593 2.11186e-05 DU -355.287 3.90858 DUDX -5.8662e+06 -516415 919960 PRESSURE: 123 -1567.73 1039.49 -1987.9 1039.49 962.871 1692.39 -1987.9 1692.39 4051.96 GPRESSURE: 123 259.249 693.714 -1293.05 135.902 986.115 1409.33 -1171.3 1654.58 4178.75 ENERGY: 123 6486.7702 6762.8147 347.3725 0.0000 -32750.3267 6961.5673 0.0000 0.0000 0.0000 -12191.8021 0.0000 -12191.8021 -12191.8021 0.0000 1149.0351 1808.0372 104270.9078 1149.0351 1808.0372 LINE MINIMIZER BRACKET: DX 7.77338e-06 1.33452e-05 DU -2.06565 5.97423 DUDX -516415 -10603.9 919960 PRESSURE: 124 -1581.64 1030.54 -1979 1030.54 970.624 1674.82 -1979 1674.82 4066.19 GPRESSURE: 124 253.119 686.349 -1284.69 128.754 999.477 1391.37 -1165.92 1637.84 4192.74 ENERGY: 124 6487.1697 6760.4557 347.3676 0.0000 -32751.9551 6965.2045 0.0000 0.0000 0.0000 -12191.7576 0.0000 -12191.7576 -12191.7576 0.0000 1151.7240 1815.1111 104270.9078 1151.7240 1815.1111 LINE MINIMIZER BRACKET: DX 7.77338e-06 1.33452e-06 DU -2.06565 0.0444737 DUDX -516415 -10603.9 78753.4 PRESSURE: 125 -1569.41 1038.41 -1986.83 1038.41 963.794 1690.28 -1986.83 1690.28 4053.66 GPRESSURE: 125 258.508 692.828 -1292.04 135.041 987.715 1407.18 -1170.65 1652.57 4180.42 ENERGY: 125 6486.8168 6762.5297 347.3719 0.0000 -32750.5234 6962.0018 0.0000 0.0000 0.0000 -12191.8032 0.0000 -12191.8032 -12191.8032 0.0000 1149.3486 1808.8806 104270.9078 1149.3486 1808.8806 LINE MINIMIZER BRACKET: DX 1.61065e-07 1.17345e-06 DU -0.00110984 0.0455835 DUDX -10603.9 140.673 78753.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.54102e+07 TO 15410.2 PRESSURE: 126 -2502.84 636.807 -1267.72 636.807 -491.288 2177.55 -1267.72 2177.55 2351.74 GPRESSURE: 126 -17.9505 247.823 -682.183 -262.752 432.481 1925.23 -817.606 2254.74 2880.51 ENERGY: 126 6362.7170 6521.6894 347.7536 0.0000 -32918.3617 6655.2557 0.0000 0.0000 0.0000 -13030.9460 0.0000 -13030.9460 -13030.9460 0.0000 -214.1287 1098.3458 104270.9078 -214.1287 1098.3458 PRESSURE: 127 -3218.86 97.8629 -678.698 97.8629 -1045.24 2170.15 -678.698 2170.15 1492.71 GPRESSURE: 127 -164.44 -63.0001 -250.742 -567.996 579.061 1771.2 -595.263 2336.52 2491.77 ENERGY: 127 6509.5972 6339.1470 349.3711 0.0000 -33085.1278 6680.1456 0.0000 0.0000 0.0000 -13206.8669 0.0000 -13206.8669 -13206.8669 0.0000 -923.7977 968.7986 104270.9078 -923.7977 968.7986 PRESSURE: 128 -3587.62 -831.124 -715.253 -831.124 1318.42 2209.95 -715.253 2209.95 1292.34 GPRESSURE: 128 -110.642 722.421 -1074.79 -34.6611 2581.65 58.3203 -386.355 1441.02 3490.57 ENERGY: 128 7616.5956 6149.6180 353.1264 0.0000 -33415.5324 7745.8350 0.0000 0.0000 0.0000 -11550.3574 0.0000 -11550.3574 -11550.3574 0.0000 -325.6225 1987.1932 104270.9078 -325.6225 1987.1932 LINE MINIMIZER BRACKET: DX 8.08152e-05 0.00016163 DU -175.921 1656.51 DUDX -5.9897e+06 1.58568e+06 2.06747e+07 PRESSURE: 129 -3083.87 217.267 -786.814 217.267 -990.337 2185.97 -786.814 2185.97 1626.46 GPRESSURE: 129 -143.642 -12.5866 -320.554 -518.243 509.743 1837.18 -628.668 2337.99 2523.38 ENERGY: 129 6456.0455 6372.5845 349.0541 0.0000 -33050.0742 6652.0755 0.0000 0.0000 0.0000 -13220.3145 0.0000 -13220.3145 -13220.3145 0.0000 -815.9133 963.1601 104270.9078 -815.9133 963.1601 LINE MINIMIZER BRACKET: DX 6.37857e-05 1.70295e-05 DU -189.369 13.4476 DUDX -5.9897e+06 -2561.69 1.58568e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.23747e+06 TO 8237.47 PRESSURE: 130 -2998.36 397.719 -941.829 397.719 -1642.29 2265.42 -941.829 2265.42 14.1009 GPRESSURE: 130 6.54648 235.095 -547.25 -199.807 50.0656 1784.25 -588.884 2467.17 1906.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 6301.9094 6195.9517 349.4117 0.0000 -33164.9035 6453.3803 0.0000 0.0000 0.0000 -13864.2504 0.0000 -13864.2504 -13864.2504 0.0000 -1542.1810 654.5045 104270.9078 -1542.1810 654.5045 PRESSURE: 131 -2485.3 664.125 -1222.92 664.125 -1919.07 2109.69 -1222.92 2109.69 -1073.7 GPRESSURE: 131 291.152 806.849 -1142.13 92.0015 120.239 1404.62 -571.38 2098.83 1597.22 ENERGY: 131 6312.7907 6053.7865 349.7077 0.0000 -33279.3355 6474.9128 0.0000 0.0000 0.0000 -14088.1377 0.0000 -14088.1377 -14088.1377 0.0000 -1826.0232 669.5364 104270.9078 -1826.0232 669.5364 PRESSURE: 132 1795.51 3174.51 -3436.19 3174.51 -1124.31 637.409 -3436.19 637.409 -1713.22 GPRESSURE: 132 1074.37 6798.19 -6027.65 555.067 3810.51 -1754.16 -617.958 -1593.82 3230.41 ENERGY: 132 6823.2216 5878.9199 351.2119 0.0000 -33506.7388 7447.4073 0.0000 0.0000 0.0000 -13005.9781 0.0000 -13005.9781 -13005.9781 0.0000 -347.3394 2705.0956 104270.9078 -347.3394 2705.0956 LINE MINIMIZER BRACKET: DX 0.000106036 0.000212073 DU -223.887 1082.16 DUDX -4.04419e+06 -144541 1.25004e+07 PRESSURE: 133 -2311.05 752.131 -1313.21 752.131 -1937.94 2051.39 -1313.21 2051.39 -1239.5 GPRESSURE: 133 362.454 1006.72 -1334.69 151.284 207.836 1279.93 -573.297 1957.9 1586.58 ENERGY: 133 6334.6208 6029.6409 349.7832 0.0000 -33302.1685 6505.7103 0.0000 0.0000 0.0000 -14082.4133 0.0000 -14082.4133 -14082.4133 0.0000 -1829.4978 718.9574 104270.9078 -1829.4978 718.9574 LINE MINIMIZER BRACKET: DX 0.000106036 2.12073e-05 DU -223.887 5.72443 DUDX -4.04419e+06 -144541 690327 PRESSURE: 134 -2457.05 678.285 -1237.57 678.285 -1923.25 2100.27 -1237.57 2100.27 -1103.85 GPRESSURE: 134 303.258 838.874 -1173.4 102.334 133.374 1384.32 -571.577 2076.18 1593.86 ENERGY: 134 6316.1272 6049.4718 349.7202 0.0000 -33283.3184 6479.5911 0.0000 0.0000 0.0000 -14088.4081 0.0000 -14088.4081 -14088.4081 0.0000 -1828.0507 676.8293 104270.9078 -1828.0507 676.8293 LINE MINIMIZER BRACKET: DX 3.69791e-06 1.75094e-05 DU -0.27036 5.99479 DUDX -144541 -1443.99 690327 LINE MINIMIZER REDUCING GRADIENT FROM 9.00268e+06 TO 9002.68 PRESSURE: 135 -2516.53 570.797 -1147.46 570.797 -2971.77 1964.61 -1147.46 1964.61 -1882.19 GPRESSURE: 135 405.542 514.3 -946.182 -112.697 -312.167 1595.14 -638.51 2113.63 976.179 ENERGY: 135 6184.1785 5874.6421 349.0527 0.0000 -33369.7137 6250.0236 0.0000 0.0000 0.0000 -14711.8168 0.0000 -14711.8168 -14711.8168 0.0000 -2456.8271 356.5179 104270.9078 -2456.8271 356.5179 PRESSURE: 136 -2423.04 375.181 -1098.04 375.181 -3593.37 1713.89 -1098.04 1713.89 -2464.59 GPRESSURE: 136 608.39 264.46 -779.154 -202.844 -561.55 1563.72 -801.449 2055.31 596.16 ENERGY: 136 6187.6930 5729.1712 348.5907 0.0000 -33455.5664 6167.4159 0.0000 0.0000 0.0000 -15022.6957 0.0000 -15022.6957 -15022.6957 0.0000 -2826.9980 214.3334 104270.9078 -2826.9980 214.3334 PRESSURE: 137 -1648.04 -224.719 -1043.42 -224.719 -4161.15 891.572 -1043.42 891.572 -3104.98 GPRESSURE: 137 1593.57 -144.95 -458.297 -331.381 -433.513 1018.15 -1457.01 1725.63 408.68 ENERGY: 137 6596.2667 5531.1001 349.3720 0.0000 -33625.3757 6375.4388 0.0000 0.0000 0.0000 -14773.1980 0.0000 -14773.1980 -14773.1980 0.0000 -2971.3902 522.9119 104270.9078 -2971.3902 522.9119 LINE MINIMIZER BRACKET: DX 8.83905e-05 0.000176781 DU -310.879 249.498 DUDX -5.21206e+06 -1.86398e+06 4.80108e+06 PRESSURE: 138 -2297.36 237.598 -1082.22 237.598 -3829.25 1526.58 -1082.22 1526.58 -2721.19 GPRESSURE: 138 792.78 142.955 -699.175 -233.698 -612.368 1469.18 -937.776 1986.97 465.872 ENERGY: 138 6249.6978 5659.9398 348.5633 0.0000 -33504.1568 6175.8576 0.0000 0.0000 0.0000 -15070.0983 0.0000 -15070.0983 -15070.0983 0.0000 -2949.2666 215.4283 104270.9078 -2949.2666 215.4283 LINE MINIMIZER BRACKET: DX 5.0303e-05 0.000126478 DU -47.4026 296.9 DUDX -1.86398e+06 -21698.3 4.80108e+06 PRESSURE: 139 -2256.02 199.754 -1078.95 199.754 -3878.19 1474.13 -1078.95 1474.13 -2777.16 GPRESSURE: 139 849.067 113.787 -679.28 -241.017 -614.538 1437.68 -977.603 1966.25 442.425 ENERGY: 139 6272.1010 5644.1153 348.5895 0.0000 -33516.3390 6184.0971 0.0000 0.0000 0.0000 -15067.4360 0.0000 -15067.4360 -15067.4360 0.0000 -2970.4590 225.6513 104270.9078 -2970.4590 225.6513 LINE MINIMIZER BRACKET: DX 5.0303e-05 1.26478e-05 DU -47.4026 2.6623 DUDX -1.86398e+06 -21698.3 442534 PRESSURE: 140 -2293.41 233.882 -1081.89 233.882 -3834.31 1521.43 -1081.89 1521.43 -2726.94 GPRESSURE: 140 798.221 140.023 -697.196 -234.425 -612.771 1466.17 -941.656 1984.96 463.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 6251.8151 5658.3285 348.5653 0.0000 -33505.3750 6176.5705 0.0000 0.0000 0.0000 -15070.0955 0.0000 -15070.0955 -15070.0955 0.0000 -2951.5554 216.2700 104270.9078 -2951.5554 216.2700 LINE MINIMIZER BRACKET: DX 5.0303e-05 1.26478e-06 DU -47.4026 0.00274049 DUDX -1.86398e+06 -21698.3 24659.9 LINE MINIMIZER REDUCING GRADIENT FROM 7.90643e+06 TO 7906.43 PRESSURE: 141 -2858.51 -52.1669 -940.275 -52.1669 -4170.57 1373.32 -940.275 1373.32 -2505.27 GPRESSURE: 141 289.922 -148.612 -347.234 -369.786 -1118.2 1621.02 -961.113 1989.91 281.135 ENERGY: 141 6062.9711 5483.1930 348.2187 0.0000 -33552.8621 5997.4108 0.0000 0.0000 0.0000 -15661.0685 0.0000 -15661.0685 -15661.0685 0.0000 -3178.1154 -182.3821 104270.9078 -3178.1154 -182.3821 PRESSURE: 142 -3252.63 -301.696 -792.265 -301.696 -4421.8 1121.01 -792.265 1121.01 -2078.49 GPRESSURE: 142 -73.3999 -355.899 -81.3839 -475.658 -1443.64 1773.07 -1061.32 1930.54 153.776 ENERGY: 142 5977.7909 5334.2182 348.0121 0.0000 -33599.7090 5918.2645 0.0000 0.0000 0.0000 -16021.4234 0.0000 -16021.4234 -16021.4234 0.0000 -3250.9723 -454.4204 104270.9078 -3250.9723 -454.4204 PRESSURE: 143 -3581.98 -799.43 -354.19 -799.43 -4444.59 -84.5351 -354.19 -84.5351 183.241 GPRESSURE: 143 -433.264 -629.137 467.084 -471.95 -1430.67 2414.88 -1751.53 1477.25 -364.114 ENERGY: 143 6111.3754 5125.0826 347.8207 0.0000 -33691.4432 6179.4143 0.0000 0.0000 0.0000 -15927.7503 0.0000 -15927.7503 -15927.7503 0.0000 -2614.4438 -742.6809 104270.9078 -2614.4438 -742.6809 LINE MINIMIZER BRACKET: DX 8.92913e-05 0.000178583 DU -360.355 93.6731 DUDX -5.33846e+06 -2.69854e+06 4.4547e+06 PRESSURE: 144 -3469.78 -503.192 -640.046 -503.192 -4543.18 776.841 -640.046 776.841 -1461.71 GPRESSURE: 144 -281.815 -487.344 120.098 -527.69 -1570.23 1946.76 -1237.81 1817.23 27.4703 ENERGY: 144 5984.7650 5231.5557 347.9036 0.0000 -33638.4318 5942.0667 0.0000 0.0000 0.0000 -16132.1408 0.0000 -16132.1408 -16132.1408 0.0000 -3158.2246 -608.1921 104270.9078 -3158.2246 -608.1921 LINE MINIMIZER BRACKET: DX 7.47596e-05 0.000103823 DU -110.717 204.391 DUDX -2.69854e+06 -192924 4.4547e+06 PRESSURE: 145 -3491.75 -531.595 -615.754 -531.595 -4550.59 715.024 -615.754 715.024 -1347.8 GPRESSURE: 145 -304.312 -503.28 149.126 -530.646 -1575.32 1978.09 -1271.94 1795.03 3.94977 ENERGY: 145 5991.3241 5218.9783 347.8916 0.0000 -33643.7719 5953.4353 0.0000 0.0000 0.0000 -16132.1425 0.0000 -16132.1425 -16132.1425 0.0000 -3130.0454 -625.2263 104270.9078 -3130.0454 -625.2263 LINE MINIMIZER BRACKET: DX 1.03823e-05 9.34406e-05 DU -0.00170283 204.392 DUDX -192924 194534 4.4547e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.00284e+06 TO 8002.84 PRESSURE: 146 -3661.69 -677.127 -397.031 -677.127 -4542.4 825.928 -397.031 825.928 -1788.01 GPRESSURE: 146 -890.923 -738.788 336.486 -783.137 -1891.75 1780.08 -836.002 1854.19 208.979 ENERGY: 146 5814.5419 5089.2725 347.5618 0.0000 -33665.3739 5744.7904 0.0000 0.0000 0.0000 -16669.2073 0.0000 -16669.2073 -16669.2073 0.0000 -3330.6986 -857.8974 104270.9078 -3330.6986 -857.8974 PRESSURE: 147 -3686.98 -889.729 -101.534 -889.729 -4528.68 798.503 -101.534 798.503 -1956.69 GPRESSURE: 147 -1355.01 -1087.24 557.037 -1027.36 -2075.45 1543.12 -472.7 1761.76 339.946 ENERGY: 147 5737.1787 4993.4162 347.5541 0.0000 -33686.1835 5632.6042 0.0000 0.0000 0.0000 -16975.4302 0.0000 -16975.4302 -16975.4302 0.0000 -3390.7833 -1030.1699 104270.9078 -3390.7833 -1030.1699 PRESSURE: 148 -2524.41 -1947.84 974.951 -1947.84 -4247.85 284.132 974.951 284.132 -1693.68 GPRESSURE: 148 -1705.9 -2967.91 1862.41 -1675.37 -1624.84 490.317 417.742 988.501 987.866 ENERGY: 148 5885.3099 4909.0057 348.7302 0.0000 -33725.6501 5797.5295 0.0000 0.0000 0.0000 -16785.0748 0.0000 -16785.0748 -16785.0748 0.0000 -2821.9782 -780.9560 104270.9078 -2821.9782 -780.9560 LINE MINIMIZER BRACKET: DX 8.21915e-05 0.000164383 DU -306.223 190.355 DUDX -5.11685e+06 -2.3098e+06 5.56219e+06 PRESSURE: 149 -3562.86 -1101.76 153.103 -1101.76 -4500.58 708.548 153.103 708.548 -1966.43 GPRESSURE: 149 -1581.31 -1443.09 783.861 -1203.13 -2098.39 1323.56 -227.3 1615.21 451.5 ENERGY: 149 5741.2545 4949.1705 347.7651 0.0000 -33699.6284 5614.9363 0.0000 0.0000 0.0000 -17046.5019 0.0000 -17046.5019 -17046.5019 0.0000 -3343.2922 -1076.0677 104270.9078 -3343.2922 -1076.0677 LDB: ============= START OF LOAD BALANCING ============== 67.264 LDB: TIME 67.2649 LOAD: AVG 16.566 MAX 16.7015 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.12093 LDB: TIME 67.265 LOAD: AVG 16.566 MAX 16.7015 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.12093 LDB: ============== END OF LOAD BALANCING =============== 67.2669 LINE MINIMIZER BRACKET: DX 5.47453e-05 0.000109638 DU -71.0717 261.427 DUDX -2.3098e+06 -240042 5.56219e+06 PRESSURE: 150 -3516.95 -1155.16 212.471 -1155.16 -4490.67 682.698 212.471 682.698 -1958.68 GPRESSURE: 150 -1616.6 -1534.41 844.075 -1241.21 -2089.18 1269.49 -174.799 1575.93 481.135 Info: Initial time: 2 CPUs 0.333967 s/step 1.93268 days/ns 13.6221 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 5747.4607 4942.2314 347.8294 0.0000 -33702.2836 5618.1072 0.0000 0.0000 0.0000 -17046.6549 0.0000 -17046.6549 -17046.6549 0.0000 -3322.0979 -1074.8813 104270.9078 -3322.0979 -1074.8813 LINE MINIMIZER BRACKET: DX 1.09638e-05 9.86739e-05 DU -0.153026 261.58 DUDX -240042 214871 5.56219e+06 PRESSURE: 151 -3539.56 -1129.53 184.177 -1129.53 -4495.56 695.188 184.177 695.188 -1962.75 GPRESSURE: 151 -1600.5 -1490.49 815.016 -1223.17 -2094.19 1295.39 -199.646 1594.83 466.815 ENERGY: 151 5744.3219 4945.4090 347.7983 0.0000 -33701.0385 5616.3050 0.0000 0.0000 0.0000 -17047.2043 0.0000 -17047.2043 -17047.2043 0.0000 -3332.6224 -1075.9576 104270.9078 -3332.6224 -1075.9576 LINE MINIMIZER BRACKET: DX 5.81625e-06 5.14751e-06 DU -0.702428 0.549402 DUDX -240042 -866.853 214871 LINE MINIMIZER REDUCING GRADIENT FROM 6.82619e+06 TO 6826.19 PRESSURE: 152 -3445.74 -1217.75 234.45 -1217.75 -4235.86 647.18 234.45 647.18 -1996.36 GPRESSURE: 152 -1994.21 -1471.48 673.667 -1303.53 -2292.69 1078.14 -26.8194 1426.89 168.99 ENERGY: 152 5475.7401 4844.3041 348.5209 0.0000 -33707.1972 5494.7972 0.0000 0.0000 0.0000 -17543.8348 0.0000 -17543.8348 -17543.8348 0.0000 -3225.9863 -1372.6362 104270.9078 -3225.9863 -1372.6362 PRESSURE: 153 -3250.43 -1327.78 331.492 -1327.78 -3969.55 588.358 331.492 588.358 -1972.95 GPRESSURE: 153 -2313.57 -1434.58 581.194 -1390.68 -2386.97 858.694 176.945 1288.8 -18.5376 ENERGY: 153 5296.4697 4769.1012 349.4796 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PRESSURE: 158 -2875.3 -1496.28 502.339 -1496.28 -3594.34 475.072 502.339 475.072 -1829.47 GPRESSURE: 158 -2613.77 -1370.09 508.76 -1507.89 -2340.17 561.511 480.446 1110.46 -90.1661 ENERGY: 158 5201.8868 4711.4094 350.9830 0.0000 -33719.7242 5440.2112 0.0000 0.0000 0.0000 -18015.2338 0.0000 -18015.2338 -18015.2338 0.0000 -2766.3716 -1681.3704 104270.9078 -2766.3716 -1681.3704 LINE MINIMIZER BRACKET: DX 1.16359e-06 5.28755e-06 DU -0.0174805 0.370979 DUDX -30921.9 -94.5596 140337 LINE MINIMIZER REDUCING GRADIENT FROM 7.06202e+06 TO 7062.02 PRESSURE: 159 -2630.76 -1370.39 -123.563 -1370.39 -3192.55 416.205 -123.563 416.205 -2576.75 GPRESSURE: 159 -2882.11 -1056.73 -281.324 -1597.6 -2412.94 476.07 115.651 870.237 -1169.06 ENERGY: 159 4879.4532 4550.9720 353.7049 0.0000 -33744.7222 5239.0941 0.0000 0.0000 0.0000 -18721.4979 0.0000 -18721.4979 -18721.4979 0.0000 -2800.0202 -2154.7037 104270.9078 -2800.0202 -2154.7037 PRESSURE: 160 -2112.54 -1410.29 -648.468 -1410.29 -2726.22 42.7282 -648.468 42.7282 -3036.04 GPRESSURE: 160 -2830.95 -730.414 -923.045 -1786.95 -2098.97 205.842 -18.6144 268.142 -1622.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 4941.0910 4486.8881 356.6411 0.0000 -33769.4688 5267.7403 0.0000 0.0000 0.0000 -18717.1083 0.0000 -18717.1083 -18717.1083 0.0000 -2624.9309 -2184.2928 104270.9078 -2624.9309 -2184.2928 LINE MINIMIZER BRACKET: DX 0.000156708 0.000156708 DU -706.264 4.38956 DUDX -7.06202e+06 -2.17111e+06 2.25823e+06 PRESSURE: 161 -2406.97 -1380.82 -372.63 -1380.82 -2961.52 261.835 -372.63 261.835 -2819.42 GPRESSURE: 161 -2898.6 -917.153 -595.779 -1686.45 -2301.32 349.163 34.5056 613.92 -1447.09 ENERGY: 161 4860.6194 4507.2349 355.1002 0.0000 -33756.9476 5228.3095 0.0000 0.0000 0.0000 -18805.6835 0.0000 -18805.6835 -18805.6835 0.0000 -2729.3025 -2215.6712 104270.9078 -2729.3025 -2215.6712 LINE MINIMIZER BRACKET: DX 7.73561e-05 7.93521e-05 DU -84.1856 88.5752 DUDX -2.17111e+06 -7864.17 2.25823e+06 PRESSURE: 162 -2380.85 -1383.15 -398.623 -1383.15 -2937.9 242.708 -398.623 242.708 -2842.37 GPRESSURE: 162 -2895.99 -901.024 -627.807 -1696.16 -2285.25 335.236 28.0642 583.343 -1469.4 ENERGY: 162 4864.0776 4504.0808 355.2477 0.0000 -33758.2020 5229.9304 0.0000 0.0000 0.0000 -18804.8654 0.0000 -18804.8654 -18804.8654 0.0000 -2720.3743 -2216.8778 104270.9078 -2720.3743 -2216.8778 LINE MINIMIZER BRACKET: DX 7.73561e-05 7.93521e-06 DU -84.1856 0.818068 DUDX -2.17111e+06 -7864.17 214634 PRESSURE: 163 -2404.39 -1381.04 -375.218 -1381.04 -2959.16 259.948 -375.218 259.948 -2821.73 GPRESSURE: 163 -2898.38 -915.56 -598.978 -1687.42 -2299.76 347.775 33.8495 610.898 -1449.37 ENERGY: 163 4860.9197 4506.9083 355.1149 0.0000 -33757.0734 5228.4490 0.0000 0.0000 0.0000 -18805.6815 0.0000 -18805.6815 -18805.6815 0.0000 -2728.4250 -2215.8358 104270.9078 -2728.4250 -2215.8358 LINE MINIMIZER BRACKET: DX 7.73561e-05 7.93521e-07 DU -84.1856 0.00196738 DUDX -2.17111e+06 -7864.17 14362.5 LINE MINIMIZER REDUCING GRADIENT FROM 6.58715e+06 TO 6587.15 PRESSURE: 164 -2612.07 -1506.59 -565.668 -1506.59 -3058.71 108.312 -565.668 108.312 -3223.63 GPRESSURE: 164 -2825.55 -1037.79 -605.395 -1707.59 -2540.55 387.14 -191.092 437.862 -1920.05 ENERGY: 164 4705.8912 4401.8704 356.4668 0.0000 -33786.7350 5085.1871 0.0000 0.0000 0.0000 -19237.3195 0.0000 -19237.3195 -19237.3195 0.0000 -2964.8022 -2428.7135 104270.9078 -2964.8022 -2428.7135 PRESSURE: 165 -2782.35 -1658.4 -755.515 -1658.4 -3169.63 -91.2922 -755.515 -91.2922 -3557.95 GPRESSURE: 165 -2708.49 -1163.59 -594.925 -1740.17 -2705.6 416.511 -413.969 205.18 -2330.95 ENERGY: 165 4636.8201 4320.7009 358.1860 0.0000 -33816.2670 4989.0996 0.0000 0.0000 0.0000 -19511.4604 0.0000 -19511.4604 -19511.4604 0.0000 -3169.9793 -2581.6789 104270.9078 -3169.9793 -2581.6789 PRESSURE: 166 -2956.4 -2000.58 -1182.93 -2000.58 -3364.57 -584.847 -1182.93 -584.847 -4067.95 GPRESSURE: 166 -2298.88 -1418.51 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POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 4668.3864 4255.3448 360.7292 0.0000 -33851.3915 4938.0202 0.0000 0.0000 0.0000 -19628.9108 0.0000 -19628.9108 -19628.9108 0.0000 -3369.2531 -2686.5214 104270.9078 -3369.2531 -2686.5214 LINE MINIMIZER BRACKET: DX 1.01952e-06 5.3202e-06 DU -0.0144785 0.39471 DUDX -28435.8 33.9504 148988 LINE MINIMIZER REDUCING GRADIENT FROM 6.14953e+06 TO 6149.53 PRESSURE: 171 -3277.38 -2275.05 -956.232 -2275.05 -3579.36 -503.519 -956.232 -503.519 -4397.1 GPRESSURE: 171 -2342.21 -1731.95 -206.437 -1964.61 -3040.37 192.598 -1182.37 -303.787 -3322.16 ENERGY: 171 4431.6369 4071.4669 365.5865 0.0000 -33944.1543 4808.0865 0.0000 0.0000 0.0000 -20267.3774 0.0000 -20267.3774 -20267.3774 0.0000 -3751.2781 -2901.5794 104270.9078 -3751.2781 -2901.5794 PRESSURE: 172 -3055.27 -3223.56 -1046.9 -3223.56 -3597.56 -613.369 -1046.9 -613.369 -4574.67 GPRESSURE: 172 -1643.9 -2691.43 463.71 -2472.73 -2666.84 -296.718 -2132.19 -640.896 -3661.19 ENERGY: 172 4509.5775 3972.1921 371.0691 0.0000 -34035.9015 4955.0500 0.0000 0.0000 0.0000 -20228.0128 0.0000 -20228.0128 -20228.0128 0.0000 -3742.5013 -2657.3132 104270.9078 -3742.5013 -2657.3132 LINE MINIMIZER BRACKET: DX 0.000152413 0.000152413 DU -638.467 39.3646 DUDX -6.14953e+06 -2.16157e+06 3.0851e+06 PRESSURE: 173 -3291.92 -2589.31 -980.771 -2589.31 -3663.32 -561.717 -980.771 -561.717 -4536.89 GPRESSURE: 173 -2122.84 -2028.36 23.1189 -2122.61 -3004.93 36.4287 -1520.95 -431.689 -3502.08 ENERGY: 173 4428.1192 4016.1619 368.0620 0.0000 -33985.2524 4826.4689 0.0000 0.0000 0.0000 -20346.4404 0.0000 -20346.4404 -20346.4404 0.0000 -3830.7131 -2876.6177 104270.9078 -3830.7131 -2876.6177 LINE MINIMIZER BRACKET: DX 6.80727e-05 8.43401e-05 DU -79.063 118.428 DUDX -2.16157e+06 -110063 3.0851e+06 PRESSURE: 174 -3283.66 -2637.87 -985.489 -2637.87 -3667.87 -568.204 -985.489 -568.204 -4548.54 GPRESSURE: 174 -2086.82 -2075.91 57.43 -2148.39 -2989.41 12.0042 -1570.95 -449.857 -3521.3 ENERGY: 174 4432.0099 4010.5111 368.3695 0.0000 -33990.3289 4833.2438 0.0000 0.0000 0.0000 -20346.1946 0.0000 -20346.1946 -20346.1946 0.0000 -3833.3540 -2865.8434 104270.9078 -3833.3540 -2865.8434 LINE MINIMIZER BRACKET: DX 6.80727e-05 8.43401e-06 DU -79.063 0.245824 DUDX -2.16157e+06 -110063 168978 PRESSURE: 175 -3288.98 -2608.2 -982.592 -2608.2 -3665.33 -564.306 -982.592 -564.306 -4541.67 GPRESSURE: 175 -2108.87 -2046.79 36.4863 -2132.61 -2999.16 26.9489 -1540.47 -438.804 -3509.76 ENERGY: 175 4429.5437 4013.8957 368.1836 0.0000 -33987.2597 4829.0122 0.0000 0.0000 0.0000 -20346.6244 0.0000 -20346.6244 -20346.6244 0.0000 -3831.9925 -2872.5967 104270.9078 -3831.9925 -2872.5967 LINE MINIMIZER BRACKET: DX 3.33408e-06 5.09993e-06 DU -0.183964 0.429789 DUDX -110063 -577.154 168978 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7.15606e+06 TO 7156.06 PRESSURE: 176 -3807.46 -1859.04 -164.809 -1859.04 -3682.11 -271.717 -164.809 -271.717 -4829.59 GPRESSURE: 176 -3306.41 -1376.22 -135.138 -1895.53 -3315.67 -114.508 -58.1215 -40.593 -3184.41 ENERGY: 176 3842.0032 3802.1551 367.2355 0.0000 -34034.7002 4543.8234 0.0000 0.0000 0.0000 -21479.4830 0.0000 -21479.4830 -21479.4830 0.0000 -4106.3861 -3268.8304 104270.9078 -4106.3861 -3268.8304 PRESSURE: 177 -3376.87 -1281.9 355.779 -1281.9 -2878.27 -72.4372 355.779 -72.4372 -4404.06 GPRESSURE: 177 -3739.13 -892.365 -307.441 -1927.08 -2704.5 -751.696 730.044 88.4547 -2709.49 ENERGY: 177 3645.4983 3678.5610 366.0255 0.0000 -34081.6798 4668.4815 0.0000 0.0000 0.0000 -21723.1134 0.0000 -21723.1134 -21723.1134 0.0000 -3553.0670 -3051.0428 104270.9078 -3553.0670 -3051.0428 PRESSURE: 178 -9.21591 1202.45 1075.67 1202.45 3027.94 154.426 1075.67 154.426 -2143.15 GPRESSURE: 178 -4173.07 1702.48 -2476.77 -3041.03 2360.42 -5234.37 2571.31 -382.138 -1079.99 ENERGY: 178 4367.3150 3732.0410 363.1090 0.0000 -34174.5792 6242.4281 0.0000 0.0000 0.0000 -19469.6860 0.0000 -19469.6860 -19469.6860 0.0000 291.8582 -964.2128 104270.9078 291.8582 -964.2128 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -243.63 2253.43 DUDX -2.49659e+06 595567 9.25775e+06 PRESSURE: 179 -3501.7 -1409.62 268.441 -1409.62 -3092.13 -103.51 268.441 -103.51 -4516.79 GPRESSURE: 179 -3679.84 -1007.11 -251.046 -1909.36 -2881.17 -588.505 592.469 79.2195 -2812.89 ENERGY: 179 3653.6088 3695.0349 366.2795 0.0000 -34072.6701 4620.2328 0.0000 0.0000 0.0000 -21737.5141 0.0000 -21737.5141 -21737.5141 0.0000 -3703.5410 -3124.6315 104270.9078 -3703.5410 -3124.6315 LINE MINIMIZER BRACKET: DX 0.00020673 4.92698e-05 DU -258.031 14.4007 DUDX -2.49659e+06 -8674.38 595567 PRESSURE: 180 -3490.16 -1397.31 277.389 -1397.31 -3072.22 -100.25 277.389 -100.25 -4506.12 GPRESSURE: 180 -3686.15 -996.209 -256.069 -1910.83 -2864.92 -603.772 606.314 80.4823 -2802.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 3652.1669 3693.2265 366.2545 0.0000 -34073.5717 4624.5143 0.0000 0.0000 0.0000 -21737.4095 0.0000 -21737.4095 -21737.4095 0.0000 -3689.4991 -3117.9669 104270.9078 -3689.4991 -3117.9669 LINE MINIMIZER BRACKET: DX 0.00020673 4.92698e-06 DU -258.031 0.104641 DUDX -2.49659e+06 -8674.38 51143.3 PRESSURE: 181 -3500.04 -1407.84 269.742 -1407.84 -3089.26 -103.036 269.742 -103.036 -4515.26 GPRESSURE: 181 -3680.76 -1005.53 -251.766 -1909.57 -2878.83 -590.706 594.478 79.4068 -2811.43 ENERGY: 181 3653.3910 3694.7705 366.2759 0.0000 -34072.8008 4620.8462 0.0000 0.0000 0.0000 -21737.5172 0.0000 -21737.5172 -21737.5172 0.0000 -3701.5185 -3123.6746 104270.9078 -3701.5185 -3123.6746 LINE MINIMIZER BRACKET: DX 7.14388e-07 4.21259e-06 DU -0.00309254 0.107733 DUDX -8674.38 -8.31057 51143.3 LINE MINIMIZER REDUCING GRADIENT FROM 3.39807e+06 TO 3398.07 PRESSURE: 182 -3990.58 -1713.51 219.619 -1713.51 -3748.58 -16.8747 219.619 -16.8747 -4366.82 GPRESSURE: 182 -3504.07 -1358.33 437.283 -1955.48 -3325.33 39.2951 497.238 315.197 -2792.41 ENERGY: 182 3536.4249 3594.2051 364.5233 0.0000 -34105.6032 4431.7495 0.0000 0.0000 0.0000 -22178.7003 0.0000 -22178.7003 -22178.7003 0.0000 -4035.3252 -3207.2722 104270.9078 -4035.3252 -3207.2722 PRESSURE: 183 -4085.58 -1893.37 112.57 -1893.37 -4162.06 40.8683 112.57 40.8683 -4060.96 GPRESSURE: 183 -3193.36 -1567.76 867.448 -1996.98 -3544.79 483.41 353.282 472.818 -2705.57 ENERGY: 183 3478.8473 3517.1465 362.7622 0.0000 -34138.3315 4362.2431 0.0000 0.0000 0.0000 -22417.3324 0.0000 -22417.3324 -22417.3324 0.0000 -4102.8650 -3147.9080 104270.9078 -4102.8650 -3147.9080 PRESSURE: 184 -3391.08 -1923.08 -415.146 -1923.08 -4513.85 104.474 -415.146 104.474 -2975.21 GPRESSURE: 184 -1979.03 -1648.27 1469.73 -2009.36 -3524.5 1095.79 -277.05 627.639 -2406.53 ENERGY: 184 3538.8349 3435.6766 359.6397 0.0000 -34203.5892 4511.8345 0.0000 0.0000 0.0000 -22357.6036 0.0000 -22357.6036 -22357.6036 0.0000 -3626.7115 -2636.6869 104270.9078 -3626.7115 -2636.6869 LINE MINIMIZER BRACKET: DX 0.000164408 0.000328817 DU -238.632 59.7288 DUDX -2.02884e+06 -896262 1.29466e+06 PRESSURE: 185 -3942.07 -1957.9 -42.0034 -1957.9 -4374.27 74.4681 -42.0034 74.4681 -3693.03 GPRESSURE: 185 -2808.06 -1654.53 1132.34 -2017.67 -3601.29 766.174 164.768 561.488 -2597.25 ENERGY: 185 3475.6253 3471.4390 361.3709 0.0000 -34165.4866 4377.9757 0.0000 0.0000 0.0000 -22479.0756 0.0000 -22479.0756 -22479.0756 0.0000 -4003.1236 -3002.2000 104270.9078 -4003.1236 -3002.2000 LINE MINIMIZER BRACKET: DX 0.000136702 0.000192114 DU -61.7432 121.472 DUDX -896262 -8197.45 1.29466e+06 PRESSURE: 186 -3906.36 -1961.07 -70.0228 -1961.07 -4396.13 78.3155 -70.0228 78.3155 -3632.52 GPRESSURE: 186 -2742.31 -1660.78 1166.32 -2019.1 -3601.44 801.761 131.262 571.193 -2579.96 ENERGY: 186 3478.3968 3466.3643 361.1844 0.0000 -34169.3008 4385.3244 0.0000 0.0000 0.0000 -22478.0310 0.0000 -22478.0310 -22478.0310 0.0000 -3978.3355 -2974.5712 104270.9078 -3978.3355 -2974.5712 LINE MINIMIZER BRACKET: DX 0.000136702 1.92114e-05 DU -61.7432 1.04465 DUDX -896262 -8197.45 117164 PRESSURE: 187 -3938.68 -1958.28 -44.7252 -1958.28 -4376.54 74.8612 -44.7252 74.8612 -3687.09 GPRESSURE: 187 -2801.63 -1655.22 1135.76 -2017.83 -3601.39 769.768 161.508 562.488 -2595.55 ENERGY: 187 3475.8668 3470.9165 361.3522 0.0000 -34165.8684 4378.6531 0.0000 0.0000 0.0000 -22479.0798 0.0000 -22479.0798 -22479.0798 0.0000 -4000.7686 -2999.5217 104270.9078 -4000.7686 -2999.5217 LINE MINIMIZER BRACKET: DX 1.92114e-06 1.72903e-05 DU -0.00416953 1.04882 DUDX -8197.45 4312.15 117164 LINE MINIMIZER REDUCING GRADIENT FROM 3.16018e+06 TO 3160.18 PRESSURE: 188 -3849.76 -2049.24 142.797 -2049.24 -4462.95 152.425 142.797 152.425 -3738.01 GPRESSURE: 188 -2812.77 -1747.32 935.223 -2108.5 -3771.11 602.335 178.86 539.964 -2609.71 ENERGY: 188 3308.8139 3404.4711 360.7568 0.0000 -34194.0012 4308.3796 0.0000 0.0000 0.0000 -22811.5798 0.0000 -22811.5798 -22811.5798 0.0000 -4016.9065 -3064.5301 104270.9078 -4016.9065 -3064.5301 PRESSURE: 189 -3633.52 -2099.34 205.404 -2099.34 -4498.74 199.672 205.404 199.672 -3599.53 GPRESSURE: 189 -2683.25 -1803.14 742.675 -2162.29 -3891.17 454.724 22.6957 483.87 -2622.34 ENERGY: 189 3172.7705 3354.0305 360.3610 0.0000 -34222.1335 4297.5947 0.0000 0.0000 0.0000 -23037.3769 0.0000 -23037.3769 -23037.3769 0.0000 -3910.5939 -3065.5880 104270.9078 -3910.5939 -3065.5880 PRESSURE: 190 -2819.85 -2111.05 84.8958 -2111.05 -4419 336.169 84.8958 336.169 -2903.08 GPRESSURE: 190 -2041.6 -1849.77 214.914 -2278.92 -4027.21 115.451 -789.302 356.251 -2513.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2993.7507 3301.7844 360.2001 0.0000 -34278.4722 4435.8358 0.0000 0.0000 0.0000 -23186.9012 0.0000 -23186.9012 -23186.9012 0.0000 -3380.6427 -2860.8928 104270.9078 -3380.6427 -2860.8928 PRESSURE: 191 2314.16 -1667.73 -2741.78 -1667.73 -2563.22 1976.34 -2741.78 1976.34 3255.29 GPRESSURE: 191 3506.81 -1473.56 -3209.99 -4203.18 -3632.4 -1609.78 -9418.02 233.594 -522.822 ENERGY: 191 3015.5044 3388.8300 362.1768 0.0000 -34391.7329 6121.1199 0.0000 0.0000 0.0000 -21504.1017 0.0000 -21504.1017 -21504.1017 0.0000 1002.0784 -216.1388 104270.9078 1002.0784 -216.1388 LINE MINIMIZER BRACKET: DX 0.000248845 0.00049769 DU -149.524 1682.8 DUDX -1.41786e+06 282605 8.5029e+06 PRESSURE: 192 -2990.13 -2117.82 126.745 -2117.82 -4448.98 304.514 126.745 304.514 -3057.89 GPRESSURE: 192 -2184.33 -1848.21 322.292 -2253.17 -4014.52 179.564 -601.397 376.068 -2549.47 ENERGY: 192 3014.0144 3305.7828 360.1692 0.0000 -34269.4535 4397.4744 0.0000 0.0000 0.0000 -23192.0127 0.0000 -23192.0127 -23192.0127 0.0000 -3498.9982 -2916.1059 104270.9078 -3498.9982 -2916.1059 LINE MINIMIZER BRACKET: DX 0.000209045 3.98e-05 DU -154.636 5.11152 DUDX -1.41786e+06 -22515.1 282605 PRESSURE: 193 -2973.91 -2117.31 123.013 -2117.31 -4446.34 307.442 123.013 307.442 -3043.31 GPRESSURE: 193 -2170.88 -1848.48 312.074 -2255.54 -4015.96 173.392 -618.931 374.066 -2546.29 ENERGY: 193 3011.8441 3305.3085 360.1714 0.0000 -34270.3548 4400.9880 0.0000 0.0000 0.0000 -23192.0429 0.0000 -23192.0429 -23192.0429 0.0000 -3487.8514 -2911.0429 104270.9078 -3487.8514 -2911.0429 LINE MINIMIZER BRACKET: DX 3.98e-06 3.582e-05 DU -0.0302161 5.14174 DUDX -22515.1 7144.68 282605 PRESSURE: 194 -2977.86 -2117.44 123.926 -2117.44 -4446.99 306.728 123.926 306.728 -3046.86 GPRESSURE: 194 -2174.16 -1848.42 314.561 -2254.96 -4015.61 174.893 -614.657 374.551 -2547.07 ENERGY: 194 3012.3672 3305.4220 360.1708 0.0000 -34270.1365 4400.1299 0.0000 0.0000 0.0000 -23192.0466 0.0000 -23192.0466 -23192.0466 0.0000 -3490.5678 -2912.2801 104270.9078 -3490.5678 -2912.2801 LINE MINIMIZER BRACKET: DX 3.0152e-06 9.64797e-07 DU -0.0339383 0.00372214 DUDX -22515.1 -61.5443 7144.68 LINE MINIMIZER REDUCING GRADIENT FROM 4.86319e+06 TO 4863.19 PRESSURE: 195 -4116.83 -1923.89 388.685 -1923.89 -4794 151.612 388.685 151.612 -3665.34 GPRESSURE: 195 -3354.16 -1877.61 364.996 -2056.42 -4075.99 280.869 408.922 280.36 -2802.32 ENERGY: 195 2852.5862 3244.0062 361.7464 0.0000 -34335.8717 4072.6469 0.0000 0.0000 0.0000 -23804.8861 0.0000 -23804.8861 -23804.8861 0.0000 -4192.0607 -3410.8212 104270.9078 -4192.0607 -3410.8212 PRESSURE: 196 -4698.21 -1805.81 336.501 -1805.81 -5002.95 11.4835 336.501 11.4835 -3720.6 GPRESSURE: 196 -3905.57 -1921.18 244.874 -1913.31 -4000.75 322.949 721.514 118.344 -2760.11 ENERGY: 196 2834.5159 3280.4853 364.9432 0.0000 -34402.1952 3978.8567 0.0000 0.0000 0.0000 -23943.3941 0.0000 -23943.3941 -23943.3941 0.0000 -4473.9222 -3555.4783 104270.9078 -4473.9222 -3555.4783 PRESSURE: 197 -4742.76 -1675.36 -422.919 -1675.36 -3812.14 -1165.01 -422.919 -1165.01 -2722.66 GPRESSURE: 197 -3775.03 -2481.42 -702.966 -1599.11 -2277.88 -607.122 397.885 -640.042 -1143.29 ENERGY: 197 3247.6703 3618.4614 374.4513 0.0000 -34537.1704 4501.1095 0.0000 0.0000 0.0000 -22795.4779 0.0000 -22795.4779 -22795.4779 0.0000 -3759.1858 -2398.7333 104270.9078 -3759.1858 -2398.7333 LINE MINIMIZER BRACKET: DX 0.00018732 0.000374641 DU -138.508 1147.92 DUDX -1.90811e+06 409747 6.4019e+06 PRESSURE: 198 -4623.91 -1822.86 362.247 -1822.86 -4982.17 42.1657 362.247 42.1657 -3731.53 GPRESSURE: 198 -3837.66 -1907.87 280.81 -1936.15 -4032.64 324.28 692.63 150.448 -2789.78 ENERGY: 198 2827.2081 3266.9903 364.2467 0.0000 -34390.3221 3981.6498 0.0000 0.0000 0.0000 -23950.2271 0.0000 -23950.2271 -23950.2271 0.0000 -4445.8718 -3553.3585 104270.9078 -4445.8718 -3553.3585 LINE MINIMIZER BRACKET: DX 0.000153925 3.33955e-05 DU -145.341 6.83305 DUDX -1.90811e+06 101.444 409747 LINE MINIMIZER REDUCING GRADIENT FROM 2.75924e+06 TO 2759.24 PRESSURE: 199 -4769.78 -1751 482.585 -1751 -5039.52 204.185 482.585 204.185 -3511.83 GPRESSURE: 199 -4058.06 -1841.57 469.207 -1831.14 -4253.21 500.371 720.592 358.604 -2806.53 ENERGY: 199 2506.0459 3228.4392 367.6940 0.0000 -34436.6945 3856.0016 0.0000 0.0000 0.0000 -24478.5137 0.0000 -24478.5137 -24478.5137 0.0000 -4440.3772 -3705.9330 104270.9078 -4440.3772 -3705.9330 LDB: ============= START OF LOAD BALANCING ============== 84.1727 LDB: TIME 84.1731 LOAD: AVG 16.5526 MAX 16.6548 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.12446 LDB: TIME 84.1732 LOAD: AVG 16.5526 MAX 16.6548 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.12446 LDB: ============== END OF LOAD BALANCING =============== 84.1745 PRESSURE: 200 -4806.24 -1687.31 545.205 -1687.31 -5108.55 327.343 545.205 327.343 -3282.73 GPRESSURE: 200 -4116.44 -1800.31 512.639 -1725.22 -4447.06 635.972 632.506 542.179 -2691.29 Info: Benchmark time: 2 CPUs 0.335478 s/step 1.94142 days/ns 13.7337 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 2322.2781 3235.7593 369.4978 0.0000 -34484.1995 3801.3510 0.0000 0.0000 0.0000 -24755.3132 0.0000 -24755.3132 -24755.3132 0.0000 -4399.1742 -3751.5981 104270.9078 -4399.1742 -3751.5981 PRESSURE: 201 -4601.62 -1568.13 475.186 -1568.13 -5167.24 493.196 475.186 493.196 -2716.26 GPRESSURE: 201 -3755.26 -1920.76 257.9 -1539.64 -4671.88 901.251 63.0396 1028.54 -2010.22 ENERGY: 201 2394.5961 3375.7701 374.3290 0.0000 -34582.7671 3924.8390 0.0000 0.0000 0.0000 -24513.2330 0.0000 -24513.2330 -24513.2330 0.0000 -4161.7053 -3479.1189 104270.9078 -4161.7053 -3479.1189 LINE MINIMIZER BRACKET: DX 0.000236888 0.000473775 DU -276.799 242.08 DUDX -1.7048e+06 -624364 1.67549e+06 PRESSURE: 202 -4790.69 -1654.63 557.294 -1654.63 -5142.66 384.342 557.294 384.342 -3149.56 GPRESSURE: 202 -4089.37 -1797.43 490.741 -1670.39 -4535.57 706.647 536.94 650.748 -2573.81 ENERGY: 202 2282.2261 3259.5585 370.5786 0.0000 -34510.8205 3801.8392 0.0000 0.0000 0.0000 -24796.6181 0.0000 -24796.6181 -24796.6181 0.0000 -4360.9715 -3732.9147 104270.9078 -4360.9715 -3732.9147 LINE MINIMIZER BRACKET: DX 0.000130275 0.0003435 DU -41.3049 283.385 DUDX -624364 -6326.78 1.67549e+06 PRESSURE: 203 -4782.32 -1646.11 557.363 -1646.11 -5150.27 398.222 557.363 398.222 -3112.8 GPRESSURE: 203 -4074.73 -1799.96 479.627 -1656.36 -4556.09 725.325 505.414 681.524 -2535.6 ENERGY: 203 2279.0865 3268.1251 370.8944 0.0000 -34517.9004 3805.8180 0.0000 0.0000 0.0000 -24793.9764 0.0000 -24793.9764 -24793.9764 0.0000 -4348.4619 -3722.1400 104270.9078 -4348.4619 -3722.1400 LINE MINIMIZER BRACKET: DX 0.000130275 3.435e-05 DU -41.3049 2.64167 DUDX -624364 -6326.78 160401 PRESSURE: 204 -4789.94 -1653.77 557.363 -1653.77 -5143.46 385.754 557.363 385.754 -3145.92 GPRESSURE: 204 -4088.05 -1797.62 489.73 -1668.98 -4537.68 708.515 533.912 653.78 -2570.13 ENERGY: 204 2281.7714 3260.3726 370.6095 0.0000 -34511.5275 3802.1626 0.0000 0.0000 0.0000 -24796.6114 0.0000 -24796.6114 -24796.6114 0.0000 -4359.7727 -3731.9545 104270.9078 -4359.7727 -3731.9545 LINE MINIMIZER BRACKET: DX 0.000130275 3.435e-06 DU -41.3049 0.00668459 DUDX -624364 -6326.78 10268 LINE MINIMIZER REDUCING GRADIENT FROM 2.16169e+06 TO 2161.69 PRESSURE: 205 -4488.37 -1557.87 533.537 -1557.87 -4896.24 417.665 533.537 417.665 -3143.68 GPRESSURE: 205 -4026.62 -1658.69 347.073 -1649.28 -4496.84 601.848 432.82 584.353 -2874.36 ENERGY: 205 2071.4190 3170.5067 373.4970 0.0000 -34547.1990 3748.4693 0.0000 0.0000 0.0000 -25183.3069 0.0000 -25183.3069 -25183.3069 0.0000 -4176.0966 -3799.2733 104270.9078 -4176.0966 -3799.2733 PRESSURE: 206 -4207.75 -1464.69 480.692 -1464.69 -4632.82 447.334 480.692 447.334 -3171.56 GPRESSURE: 206 -3911.21 -1574.57 174.934 -1625.87 -4421.93 491.435 296.12 559.06 -3115.66 ENERGY: 206 1965.3950 3107.7079 374.5714 0.0000 -34583.3185 3734.5400 0.0000 0.0000 0.0000 -25401.1042 0.0000 -25401.1042 -25401.1042 0.0000 -4004.0424 -3816.2645 104270.9078 -4004.0424 -3816.2645 PRESSURE: 207 -3834.2 -1422.93 336.608 -1422.93 -4158.02 471.342 336.608 471.342 -3393.58 GPRESSURE: 207 -3646.34 -1585.47 -147.704 -1675.91 -4188.14 315.055 -11.8975 557.847 -3495.32 ENERGY: 207 2065.2881 3062.9914 379.5655 0.0000 -34656.8394 3788.4692 0.0000 0.0000 0.0000 -25360.5252 0.0000 -25360.5252 -25360.5252 0.0000 -3795.2645 -3776.5996 104270.9078 -3795.2645 -3776.5996 LINE MINIMIZER BRACKET: DX 0.0002214 0.000442801 DU -217.797 40.579 DUDX -1.33158e+06 -623400 775987 PRESSURE: 208 -4007.48 -1415.79 416.995 -1415.79 -4402.88 465.027 416.995 465.027 -3238.15 GPRESSURE: 208 -3795.04 -1547.71 21.0064 -1629.33 -4329.08 395.064 159.265 554.543 -3295.22 ENERGY: 208 1957.6440 3076.3602 374.8818 0.0000 -34615.1555 3747.5977 0.0000 0.0000 0.0000 -25458.6717 0.0000 -25458.6717 -25458.6717 0.0000 -3882.8386 -3806.4471 104270.9078 -3882.8386 -3806.4471 LINE MINIMIZER BRACKET: DX 0.000193025 0.000249776 DU -57.5676 98.1465 DUDX -623400 12958.1 775987 PRESSURE: 209 -4025.13 -1418.73 423.717 -1418.73 -4425.05 463.727 423.717 463.727 -3229.51 GPRESSURE: 209 -3806.79 -1548.14 36.042 -1627.63 -4339.32 404.061 173.284 554.69 -3278.06 ENERGY: 209 1954.8647 3078.5998 374.7200 0.0000 -34611.9565 3745.4285 0.0000 0.0000 0.0000 -25458.3434 0.0000 -25458.3434 -25458.3434 0.0000 -3893.2282 -3808.0595 104270.9078 -3893.2282 -3808.0595 LINE MINIMIZER BRACKET: DX 1.93025e-05 0.000249776 DU -0.328322 98.1465 DUDX -47067.1 12958.1 775987 PRESSURE: 210 -4011.25 -1416.38 418.449 -1416.38 -4407.65 464.753 418.449 464.753 -3236.24 GPRESSURE: 210 -3797.57 -1547.76 24.241 -1628.94 -4331.31 396.987 162.296 554.568 -3291.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 1956.9760 3076.8316 374.8429 0.0000 -34614.4632 3747.1143 0.0000 0.0000 0.0000 -25458.6984 0.0000 -25458.6984 -25458.6984 0.0000 -3885.0454 -3806.8034 104270.9078 -3885.0454 -3806.8034 LINE MINIMIZER BRACKET: DX 1.51292e-05 4.17327e-06 DU -0.355022 0.0267 DUDX -47067.1 30.8296 12958.1 LINE MINIMIZER REDUCING GRADIENT FROM 2.77326e+06 TO 2773.26 PRESSURE: 211 -4602.77 -1150.3 372.412 -1150.3 -4521.03 505.29 372.412 505.29 -3409.49 GPRESSURE: 211 -4332.49 -1233.84 151.869 -1426.94 -4391.37 591.006 246.744 574.3 -3550.43 ENERGY: 211 1937.8598 2941.5072 378.4996 0.0000 -34663.1622 3584.8300 0.0000 0.0000 0.0000 -25820.4657 0.0000 -25820.4657 -25820.4657 0.0000 -4177.7634 -4091.4298 104270.9078 -4177.7634 -4091.4298 PRESSURE: 212 -4866.08 -910.949 289.095 -910.949 -4644.64 571.995 289.095 571.995 -3643.99 GPRESSURE: 212 -4521.85 -984.16 183.27 -1234.58 -4443.23 784.487 263.944 645.802 -3791.15 ENERGY: 212 2000.0801 2861.8446 380.9316 0.0000 -34712.1995 3505.2500 0.0000 0.0000 0.0000 -25964.0933 0.0000 -25964.0933 -25964.0933 0.0000 -4384.9058 -4252.0760 104270.9078 -4384.9058 -4252.0760 PRESSURE: 213 -5454.4 -380.374 57.2579 -380.374 -4887.18 772.99 57.2579 772.99 -4319.84 GPRESSURE: 213 -4860.62 -458.768 130.639 -789.063 -4486.92 1155.05 136.725 898.544 -4261.15 ENERGY: 213 2380.4749 2887.7161 385.1394 0.0000 -34811.4469 3466.1820 0.0000 0.0000 0.0000 -25691.9345 0.0000 -25691.9345 -25691.9345 0.0000 -4887.1389 -4536.2282 104270.9078 -4887.1389 -4536.2282 LINE MINIMIZER BRACKET: DX 0.000176872 0.000353744 DU -143.628 272.159 DUDX -1.39012e+06 -258027 1.77484e+06 PRESSURE: 214 -4926.26 -848.402 264.801 -848.402 -4674.62 592.376 264.801 592.376 -3713.21 GPRESSURE: 214 -4559.24 -921.528 183.354 -1183.04 -4453.07 831.167 259.576 670.197 -3850.51 ENERGY: 214 2028.6389 2851.9341 381.5512 0.0000 -34724.5724 3492.8233 0.0000 0.0000 0.0000 -25969.6249 0.0000 -25969.6249 -25969.6249 0.0000 -4438.0321 -4287.6062 104270.9078 -4438.0321 -4287.6062 LINE MINIMIZER BRACKET: DX 4.4421e-05 0.000309323 DU -5.53167 277.69 DUDX -258027 8054.9 1.77484e+06 PRESSURE: 215 -4920.16 -854.718 267.289 -854.718 -4671.64 590.275 267.289 590.275 -3706.1 GPRESSURE: 215 -4555.51 -927.826 183.452 -1188.26 -4452.15 826.524 260.165 667.649 -3844.59 ENERGY: 215 2025.5453 2852.7442 381.4886 0.0000 -34723.3343 3493.9536 0.0000 0.0000 0.0000 -25969.6025 0.0000 -25969.6025 -25969.6025 0.0000 -4432.6343 -4284.0838 104270.9078 -4432.6343 -4284.0838 LINE MINIMIZER BRACKET: DX 4.4421e-06 0.000309323 DU -0.0224075 277.69 DUDX -18327.1 8054.9 1.77484e+06 PRESSURE: 216 -4924.39 -850.346 265.565 -850.346 -4673.7 591.728 265.565 591.728 -3711.02 GPRESSURE: 216 -4558.09 -923.466 183.384 -1184.64 -4452.79 829.739 259.759 669.41 -3848.69 ENERGY: 216 2027.6821 2852.1789 381.5319 0.0000 -34724.1919 3493.1682 0.0000 0.0000 0.0000 -25969.6307 0.0000 -25969.6307 -25969.6307 0.0000 -4436.3712 -4286.5248 104270.9078 -4436.3712 -4286.5248 LINE MINIMIZER BRACKET: DX 3.07635e-06 1.36575e-06 DU -0.0282015 0.00579396 DUDX -18327.1 -51.4056 8054.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.07717e+06 TO 2077.17 PRESSURE: 217 -4946.31 -737.882 288.283 -737.882 -4717.84 649.115 288.283 649.115 -3825.04 GPRESSURE: 217 -4657.81 -732.208 295.821 -975.142 -4490.88 946.961 231.18 794.465 -3933.45 ENERGY: 217 1895.3644 2750.4381 382.4197 0.0000 -34780.6941 3452.7420 0.0000 0.0000 0.0000 -26299.7300 0.0000 -26299.7300 -26299.7300 0.0000 -4496.3974 -4360.7131 104270.9078 -4496.3974 -4360.7131 PRESSURE: 218 -5030.02 -625.272 302.758 -625.272 -4818.75 704.892 302.758 704.892 -3988.33 GPRESSURE: 218 -4784.14 -543.467 391.833 -769.976 -4532.95 1059.51 163.615 921.89 -4008.28 ENERGY: 218 1835.5207 2706.2065 382.9292 0.0000 -34837.8069 3435.1708 0.0000 0.0000 0.0000 -26477.9796 0.0000 -26477.9796 -26477.9796 0.0000 -4612.3643 -4441.7868 104270.9078 -4612.3643 -4441.7868 PRESSURE: 219 -5415.88 -388.323 325.011 -388.323 -5200.37 792.816 325.011 792.816 -4443.72 GPRESSURE: 219 -5138.87 -164.839 568.809 -377.174 -4624.38 1258.05 -69.9357 1144.89 -4121.46 ENERGY: 219 1957.9175 2773.2854 381.9119 0.0000 -34953.7638 3467.4926 0.0000 0.0000 0.0000 -26373.1564 0.0000 -26373.1564 -26373.1564 0.0000 -5019.9886 -4628.2387 104270.9078 -5019.9886 -4628.2387 LINE MINIMIZER BRACKET: DX 0.00019549 0.000390981 DU -178.25 104.823 DUDX -1.29899e+06 -526135 1.09884e+06 PRESSURE: 220 -5122.81 -550.37 309.379 -550.37 -4918.73 738.614 309.379 738.614 -4122.59 GPRESSURE: 220 -4884.9 -419.667 449.693 -638.923 -4563.81 1129.23 99.0298 1002.87 -4053.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 1838.3582 2706.1388 382.8039 0.0000 -34875.9567 3435.7714 0.0000 0.0000 0.0000 -26512.8844 0.0000 -26512.8844 -26512.8844 0.0000 -4721.3791 -4500.7042 104270.9078 -4721.3791 -4500.7042 LINE MINIMIZER BRACKET: DX 0.000129501 0.00026148 DU -34.9048 139.728 DUDX -526135 -10886.9 1.09884e+06 PRESSURE: 221 -5145.42 -535.004 310.701 -535.004 -4942.27 744.959 310.701 744.959 -4152 GPRESSURE: 221 -4906.99 -394.566 461.318 -612.837 -4570.35 1142.74 84.3693 1018.59 -4061.89 ENERGY: 221 1843.2717 2708.8247 382.7357 0.0000 -34883.6916 3437.0753 0.0000 0.0000 0.0000 -26511.7842 0.0000 -26511.7842 -26511.7842 0.0000 -4746.5668 -4513.0806 104270.9078 -4746.5668 -4513.0806 LINE MINIMIZER BRACKET: DX 0.000129501 2.6148e-05 DU -34.9048 1.10013 DUDX -526135 -10886.9 95183.2 PRESSURE: 222 -5125.07 -548.797 309.514 -548.797 -4921.1 739.272 309.514 739.272 -4125.59 GPRESSURE: 222 -4887.15 -417.091 450.886 -636.239 -4564.48 1130.62 97.5466 1004.49 -4054.29 ENERGY: 222 1838.7944 2706.3734 382.7974 0.0000 -34876.7516 3435.8870 0.0000 0.0000 0.0000 -26512.8994 0.0000 -26512.8994 -26512.8994 0.0000 -4723.9209 -4501.9715 104270.9078 -4723.9209 -4501.9715 LINE MINIMIZER BRACKET: DX 2.68759e-06 2.34604e-05 DU -0.0150199 1.11515 DUDX -10886.9 -25.8597 95183.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.74414e+06 TO 1744.14 PRESSURE: 223 -5414.65 -461.746 180.018 -461.746 -5104.81 940.305 180.018 940.305 -4432.45 GPRESSURE: 223 -4927.02 -393.354 331.025 -611.471 -4665.48 1252.97 86.9329 1094.13 -4288.34 ENERGY: 223 1747.4565 2652.8685 381.2181 0.0000 -34933.4158 3370.7176 0.0000 0.0000 0.0000 -26781.1552 0.0000 -26781.1552 -26781.1552 0.0000 -4983.9704 -4626.9474 104270.9078 -4983.9704 -4626.9474 PRESSURE: 224 -5755.06 -411.643 82.9734 -411.643 -5317.03 1098.25 82.9734 1098.25 -4761.45 GPRESSURE: 224 -5021.6 -377.17 245.828 -569.335 -4768.68 1342.93 61.7223 1159.64 -4495 ENERGY: 224 1731.2720 2632.8375 379.7461 0.0000 -34990.6050 3328.9550 0.0000 0.0000 0.0000 -26917.7945 0.0000 -26917.7945 -26917.7945 0.0000 -5277.8461 -4761.7579 104270.9078 -5277.8461 -4761.7579 PRESSURE: 225 -6643.1 -376.685 -43.7059 -376.685 -5814.8 1285.35 -43.7059 1285.35 -5464.94 GPRESSURE: 225 -5380.04 -371.172 138.816 -441.534 -4914.38 1440.62 -35.4338 1177.45 -4813.71 ENERGY: 225 1938.9318 2692.4201 377.7605 0.0000 -35106.5910 3313.9579 0.0000 0.0000 0.0000 -26783.5208 0.0000 -26783.5208 -26783.5208 0.0000 -5974.2790 -5036.0402 104270.9078 -5974.2790 -5036.0402 LINE MINIMIZER BRACKET: DX 0.00019106 0.000382119 DU -136.639 134.274 DUDX -1.06175e+06 -366325 1.09061e+06 PRESSURE: 226 -5953.69 -395.564 43.3443 -395.564 -5436.68 1163.23 43.3443 1163.23 -4936.63 GPRESSURE: 226 -5091.47 -371.345 211.928 -542.119 -4817.85 1378.67 43.1829 1181.72 -4589.5 ENERGY: 226 1753.1092 2635.6378 379.0999 0.0000 -35019.9935 3316.1866 0.0000 0.0000 0.0000 -26935.9601 0.0000 -26935.9601 -26935.9601 0.0000 -5442.3368 -4832.9386 104270.9078 -5442.3368 -4832.9386 LINE MINIMIZER BRACKET: DX 9.75175e-05 0.000284602 DU -18.1656 152.439 DUDX -366325 -5469.54 1.09061e+06 PRESSURE: 227 -6015.18 -391.85 32.8335 -391.85 -5472.87 1180.16 32.8335 1180.16 -4988.56 GPRESSURE: 227 -5114.65 -370.032 203.002 -533.505 -4831.24 1387.84 37.0246 1186.37 -4615.61 ENERGY: 227 1763.4196 2638.0927 378.9274 0.0000 -35028.5974 3313.5538 0.0000 0.0000 0.0000 -26934.6039 0.0000 -26934.6039 -26934.6039 0.0000 -5492.2034 -4853.8311 104270.9078 -5492.2034 -4853.8311 LINE MINIMIZER BRACKET: DX 9.75175e-05 2.84602e-05 DU -18.1656 1.35626 DUDX -366325 -5469.54 100857 PRESSURE: 228 -5959.77 -395.176 42.2759 -395.176 -5440.28 1164.97 42.2759 1164.97 -4941.81 GPRESSURE: 228 -5093.73 -371.207 211.02 -541.273 -4819.21 1379.62 42.5855 1182.23 -4592.14 ENERGY: 228 1754.0595 2635.8502 379.0823 0.0000 -35020.8537 3315.9008 0.0000 0.0000 0.0000 -26935.9609 0.0000 -26935.9609 -26935.9609 0.0000 -5447.2875 -4835.0283 104270.9078 -5447.2875 -4835.0283 LINE MINIMIZER BRACKET: DX 2.84602e-06 2.56142e-05 DU -0.000722772 1.35698 DUDX -5469.54 5140.41 100857 LINE MINIMIZER REDUCING GRADIENT FROM 1.70911e+06 TO 1709.11 PRESSURE: 229 -6124.31 -396.556 42.9629 -396.556 -5487.09 1242.4 42.9629 1242.4 -4997.81 GPRESSURE: 229 -5245.52 -340.356 143.786 -447.354 -4896.43 1329.72 -9.73077 1170.85 -4652.78 ENERGY: 229 1658.5285 2561.1644 377.3577 0.0000 -35072.7368 3290.1939 0.0000 0.0000 0.0000 -27185.4923 0.0000 -27185.4923 -27185.4923 0.0000 -5536.4031 -4931.5752 104270.9078 -5536.4031 -4931.5752 PRESSURE: 230 -6378.84 -400.385 32.1004 -400.385 -5587.97 1317.78 32.1004 1317.78 -5089.05 GPRESSURE: 230 -5418.29 -313.361 66.3587 -351.081 -4975.59 1280.5 -71.8035 1151.36 -4699.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 1630.4226 2515.4099 375.8672 0.0000 -35125.0728 3275.9331 0.0000 0.0000 0.0000 -27327.4400 0.0000 -27327.4400 -27327.4400 0.0000 -5685.2877 -5031.0455 104270.9078 -5685.2877 -5031.0455 PRESSURE: 231 -7137.53 -446.442 -43.8101 -446.442 -5942.55 1445.37 -43.8101 1445.37 -5339.74 GPRESSURE: 231 -5842.86 -303.521 -141.909 -159.576 -5116.86 1175.39 -208.038 1047.79 -4675.59 ENERGY: 231 1786.6014 2511.7519 374.0515 0.0000 -35231.3142 3290.8948 0.0000 0.0000 0.0000 -27268.0145 0.0000 -27268.0145 -27268.0145 0.0000 -6139.9395 -5211.7711 104270.9078 -6139.9395 -5211.7711 LINE MINIMIZER BRACKET: DX 0.000177001 0.000354003 DU -141.948 59.4255 DUDX -1.1086e+06 -491294 864217 PRESSURE: 232 -6625.39 -409.294 13.8237 -409.294 -5697.84 1371.09 13.8237 1371.09 -5177.37 GPRESSURE: 232 -5562.74 -300.739 -0.9949 -279.086 -5034.13 1243.62 -122.255 1127.25 -4717.82 ENERGY: 232 1654.7562 2500.3898 374.9781 0.0000 -35164.4096 3273.4637 0.0000 0.0000 0.0000 -27360.8217 0.0000 -27360.8217 -27360.8217 0.0000 -5833.5331 -5104.8978 104270.9078 -5833.5331 -5104.8978 LINE MINIMIZER BRACKET: DX 0.000131925 0.000222078 DU -33.3818 92.8072 DUDX -491294 -11012.6 864217 PRESSURE: 233 -6671.4 -411.573 9.72853 -411.573 -5719.1 1379.62 9.72853 1379.62 -5193.48 GPRESSURE: 233 -5588.52 -299.512 -13.3431 -267.002 -5043.64 1237.28 -130.928 1121.94 -4718.78 ENERGY: 233 1662.7480 2499.4697 374.8514 0.0000 -35171.0593 3273.8465 0.0000 0.0000 0.0000 -27360.1437 0.0000 -27360.1437 -27360.1437 0.0000 -5861.3281 -5116.9780 104270.9078 -5861.3281 -5116.9780 LINE MINIMIZER BRACKET: DX 0.000131925 2.22078e-05 DU -33.3818 0.678067 DUDX -491294 -11012.6 72195.5 PRESSURE: 234 -6631.42 -409.58 13.2994 -409.58 -5700.61 1372.23 13.2994 1372.23 -5179.5 GPRESSURE: 234 -5566.14 -300.559 -2.61268 -277.483 -5035.4 1242.78 -123.403 1126.57 -4717.99 ENERGY: 234 1655.7502 2500.2413 374.9609 0.0000 -35165.2909 3273.5001 0.0000 0.0000 0.0000 -27360.8384 0.0000 -27360.8384 -27360.8384 0.0000 -5837.1747 -5106.5095 104270.9078 -5837.1747 -5106.5095 LINE MINIMIZER BRACKET: DX 2.94336e-06 1.92644e-05 DU -0.0166702 0.694737 DUDX -11012.6 -28.6347 72195.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.73181e+06 TO 1731.81 PRESSURE: 235 -6676.63 -360.305 -27.1221 -360.305 -5748.44 1448.78 -27.1221 1448.78 -5102.14 GPRESSURE: 235 -5674.03 -198.764 -89.6924 -167.924 -5161.24 1202.74 -203.408 1154.78 -4698.72 ENERGY: 235 1574.4848 2411.1120 373.2514 0.0000 -35209.2342 3253.2996 0.0000 0.0000 0.0000 -27597.0864 0.0000 -27597.0864 -27597.0864 0.0000 -5842.4059 -5177.9974 104270.9078 -5842.4059 -5177.9974 PRESSURE: 236 -6818.43 -318.538 -77.9321 -318.538 -5858.95 1528.72 -77.9321 1528.72 -5046.96 GPRESSURE: 236 -5792.55 -104.729 -184.328 -81.7288 -5290.01 1177.75 -281.401 1179.36 -4639.96 ENERGY: 236 1552.4597 2353.2728 371.9772 0.0000 -35253.5849 3244.6203 0.0000 0.0000 0.0000 -27731.2549 0.0000 -27731.2549 -27731.2549 0.0000 -5908.1134 -5240.8403 104270.9078 -5908.1134 -5240.8403 PRESSURE: 237 -7373.38 -262.333 -277.818 -262.333 -6230.04 1660.38 -277.818 1660.38 -5056.7 GPRESSURE: 237 -6054.26 67.3479 -450.668 11.8978 -5547.45 1112.98 -391.663 1195 -4357.94 ENERGY: 237 1691.5788 2325.8118 370.4549 0.0000 -35343.7471 3262.6045 0.0000 0.0000 0.0000 -27693.2971 0.0000 -27693.2971 -27693.2971 0.0000 -6220.0428 -5319.8831 104270.9078 -6220.0428 -5319.8831 LINE MINIMIZER BRACKET: DX 0.00016622 0.000332441 DU -134.168 37.9577 DUDX -1.11247e+06 -503395 758595 PRESSURE: 238 -7004.86 -290.685 -140.067 -290.685 -5989.66 1590.47 -140.067 1590.47 -5028.69 GPRESSURE: 238 -5896.75 -30.5973 -274.029 -30.0347 -5395.63 1160.69 -337.038 1192.57 -4557.72 ENERGY: 238 1579.0939 2328.2371 371.1693 0.0000 -35290.0841 3245.6437 0.0000 0.0000 0.0000 -27765.9401 0.0000 -27765.9401 -27765.9401 0.0000 -6007.7385 -5283.3690 104270.9078 -6007.7385 -5283.3690 LINE MINIMIZER BRACKET: DX 0.000135489 0.000196952 DU -34.6852 72.6429 DUDX -503395 -7150.93 758595 PRESSURE: 239 -7036.85 -287.127 -151.177 -287.127 -6011.3 1598.8 -151.177 1598.8 -5028.53 GPRESSURE: 239 -5912.3 -20.0674 -288.665 -23.9405 -5411.04 1157.64 -344.147 1193.87 -4542.55 ENERGY: 239 1586.3620 2326.1898 371.0676 0.0000 -35295.4154 3246.4378 0.0000 0.0000 0.0000 -27765.3582 0.0000 -27765.3582 -27765.3582 0.0000 -6025.5581 -5288.6278 104270.9078 -6025.5581 -5288.6278 LINE MINIMIZER BRACKET: DX 0.000135489 1.96952e-05 DU -34.6852 0.581907 DUDX -503395 -7150.93 66135.8 PRESSURE: 240 -7008.01 -290.324 -141.154 -290.324 -5991.8 1591.32 -141.154 1591.32 -5028.64 GPRESSURE: 240 -5898.3 -29.541 -275.471 -29.41 -5397.17 1160.4 -337.763 1192.71 -4556.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 1579.7815 2328.0144 371.1589 0.0000 -35290.6170 3245.7153 0.0000 0.0000 0.0000 -27765.9468 0.0000 -27765.9468 -27765.9468 0.0000 -6009.4833 -5283.9072 104270.9078 -6009.4833 -5283.9072 LINE MINIMIZER BRACKET: DX 1.96952e-06 1.77257e-05 DU -0.00673899 0.588646 DUDX -7150.93 156.633 66135.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.98768e+06 TO 1987.68 PRESSURE: 241 -7054.32 -206.42 -257.288 -206.42 -6087.39 1625.86 -257.288 1625.86 -5266.13 GPRESSURE: 241 -5886.9 71.8995 -299.698 8.7848 -5570.11 1173.93 -347.749 1252.29 -4794.29 ENERGY: 241 1522.5813 2244.7021 369.9037 0.0000 -35329.2755 3184.6238 0.0000 0.0000 0.0000 -28007.4646 0.0000 -28007.4646 -28007.4646 0.0000 -6135.9442 -5417.0965 104270.9078 -6135.9442 -5417.0965 PRESSURE: 242 -7150.34 -141.336 -354.763 -141.336 -6226.5 1629.6 -354.763 1629.6 -5542.42 GPRESSURE: 242 -5892.31 149.663 -328.576 31.9351 -5734.86 1163.59 -335.568 1285.59 -4948.06 ENERGY: 242 1521.4898 2196.9749 369.4496 0.0000 -35368.7604 3145.4308 0.0000 0.0000 0.0000 -28135.4153 0.0000 -28135.4153 -28135.4153 0.0000 -6306.4199 -5525.0771 104270.9078 -6306.4199 -5525.0771 PRESSURE: 243 -7540.9 -61.1023 -483.561 -61.1023 -6544.38 1599.74 -483.561 1599.74 -6140.83 GPRESSURE: 243 -5954.97 262.894 -365.599 -57.2993 -5950.63 1094.75 -309.247 1351.75 -5005.51 ENERGY: 243 1696.1506 2214.3799 370.5488 0.0000 -35450.2207 3147.0484 0.0000 0.0000 0.0000 -28022.0930 0.0000 -28022.0930 -28022.0930 0.0000 -6742.0372 -5637.0388 104270.9078 -6742.0372 -5637.0388 LINE MINIMIZER BRACKET: DX 0.000148627 0.000297254 DU -127.951 113.322 DUDX -1.25197e+06 -462038 1.26367e+06 PRESSURE: 244 -7228.72 -111.886 -396.713 -111.886 -6313.75 1623.39 -396.713 1623.39 -5702.45 GPRESSURE: 244 -5903.96 186.146 -341.422 31.3268 -5813.67 1150.08 -327.328 1300.21 -4997.72 ENERGY: 244 1545.2313 2186.6873 369.4979 0.0000 -35390.7471 3134.5699 0.0000 0.0000 0.0000 -28154.7606 0.0000 -28154.7606 -28154.7606 0.0000 -6414.9704 -5571.7844 104270.9078 -6414.9704 -5571.7844 LINE MINIMIZER BRACKET: DX 8.14346e-05 0.000215819 DU -19.3454 132.668 DUDX -462038 -10869.1 1.26367e+06 PRESSURE: 245 -7252.93 -104.858 -406.652 -104.858 -6337.53 1621.23 -406.652 1621.23 -5745.5 GPRESSURE: 245 -5907.96 195.177 -344.394 28.8857 -5832.64 1145.75 -325.293 1304.23 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1193.97 -321.96 1352.22 -5099.99 ENERGY: 247 1460.6348 2125.1487 369.9195 0.0000 -35426.1486 3093.5209 0.0000 0.0000 0.0000 -28376.9247 0.0000 -28376.9247 -28376.9247 0.0000 -6466.6677 -5650.4004 104270.9078 -6466.6677 -5650.4004 PRESSURE: 248 -7044.04 35.6891 -498.259 35.6891 -6541.61 1545.12 -498.259 1545.12 -6132.99 GPRESSURE: 248 -5919.72 287.095 -324.135 138.962 -6102.49 1243.21 -307.528 1414.82 -5125.51 ENERGY: 248 1437.7391 2098.3967 371.0227 0.0000 -35461.7819 3069.6023 0.0000 0.0000 0.0000 -28485.0211 0.0000 -28485.0211 -28485.0211 0.0000 -6572.8804 -5715.9056 104270.9078 -6572.8804 -5715.9056 PRESSURE: 249 -7198.25 167.643 -628.692 167.643 -6957.31 1502 -628.692 1502 -6535.01 GPRESSURE: 249 -6070.07 405.866 -368.595 280.328 -6332.15 1427.39 -181.029 1636.01 -4740.55 ENERGY: 249 1595.2935 2154.5802 373.3765 0.0000 -35535.2149 3096.0764 0.0000 0.0000 0.0000 -28315.8884 0.0000 -28315.8884 -28315.8884 0.0000 -6896.8580 -5714.2555 104270.9078 -6896.8580 -5714.2555 LINE MINIMIZER BRACKET: DX 0.000148637 0.000297275 DU -108.096 169.133 DUDX -1.11826e+06 -326475 1.5658e+06 PRESSURE: 250 -7047.25 60.5519 -515.762 60.5519 -6607.66 1532.46 -515.762 1532.46 -6217.2 GPRESSURE: 250 -5936.74 306.64 -323.039 161.46 -6154.5 1264.62 -298.138 1442.25 -5110.64 Info: Benchmark time: 2 CPUs 0.330183 s/step 1.91078 days/ns 13.9616 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 1445.5970 2097.6023 371.4673 0.0000 -35474.9639 3065.8237 0.0000 0.0000 0.0000 -28494.4736 0.0000 -28494.4736 -28494.4736 0.0000 -6624.0368 -5733.9612 104270.9078 -6624.0368 -5733.9612 LINE MINIMIZER BRACKET: DX 5.4194e-05 0.000243081 DU -9.45257 178.585 DUDX -326475 -20566 1.5658e+06 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 250 PRESSURE: 251 -7052.48 71.6227 -524.061 71.6227 -6639.18 1527.14 -524.061 1527.14 -6254.73 GPRESSURE: 251 -5945.83 315.811 -323.163 171.893 -6177.03 1275.18 -292.765 1455.63 -5098.63 ENERGY: 251 1452.0305 2098.8316 371.6651 0.0000 -35480.9074 3065.1186 0.0000 0.0000 0.0000 -28493.2614 0.0000 -28493.2614 -28493.2614 0.0000 -6648.7957 -5740.4954 104270.9078 -6648.7957 -5740.4954 LINE MINIMIZER BRACKET: DX 5.4194e-05 2.43081e-05 DU -9.45257 1.21219 DUDX -326475 -20566 120580 PRESSURE: 252 -7047.87 62.1718 -516.954 62.1718 -6612.19 1531.67 -516.954 1531.67 -6222.7 GPRESSURE: 252 -5938.01 307.964 -323.03 162.97 -6157.83 1266.12 -297.405 1444.16 -5109.12 ENERGY: 252 1446.4229 2097.7203 371.4963 0.0000 -35475.8310 3065.6808 0.0000 0.0000 0.0000 -28494.5107 0.0000 -28494.5107 -28494.5107 0.0000 -6627.5883 -5734.9851 104270.9078 -6627.5883 -5734.9851 LINE MINIMIZER BRACKET: DX 3.54887e-06 2.07592e-05 DU -0.0370279 1.24921 DUDX -20566 -122.292 120580 LINE MINIMIZER REDUCING GRADIENT FROM 1.67753e+06 TO 1677.53 PRESSURE: 253 -6914.42 111.144 -546.77 111.144 -6666.22 1497.33 -546.77 1497.33 -6291.45 GPRESSURE: 253 -6016.58 327.309 -313.884 228.407 -6231.23 1363.95 -271.796 1506.03 -5110.14 ENERGY: 253 1366.1696 2047.1364 372.3803 0.0000 -35508.1425 3038.3482 0.0000 0.0000 0.0000 -28684.1080 0.0000 -28684.1080 -28684.1080 0.0000 -6624.0315 -5785.9833 104270.9078 -6624.0315 -5785.9833 PRESSURE: 254 -6868.58 161.12 -588.152 161.12 -6722.91 1470.42 -588.152 1470.42 -6344.83 GPRESSURE: 254 -6124.4 349.621 -325.178 280.276 -6249.82 1483.45 -207.021 1601.2 -4965.51 ENERGY: 254 1354.4130 2029.3461 373.1546 0.0000 -35540.8667 3037.5965 0.0000 0.0000 0.0000 -28746.3566 0.0000 -28746.3566 -28746.3566 0.0000 -6645.4395 -5779.9105 104270.9078 -6645.4395 -5779.9105 PRESSURE: 255 -6997.54 308.508 -751.239 308.508 -6864.5 1488.48 -751.239 1488.48 -5916.34 GPRESSURE: 255 -6442.18 384.303 -549.265 436.207 -6104.75 1910.62 343.105 2307.77 -3040.69 ENERGY: 255 1546.4267 2096.7803 375.0313 0.0000 -35607.2085 3179.6903 0.0000 0.0000 0.0000 -28409.2799 0.0000 -28409.2799 -28409.2799 0.0000 -6592.7921 -5195.8750 104270.9078 -6592.7921 -5195.8750 LINE MINIMIZER BRACKET: DX 0.00014923 0.000298461 DU -62.2486 337.077 DUDX -855389 37307.8 2.43257e+06 PRESSURE: 256 -6869.46 155.94 -583.126 155.94 -6716.9 1472.41 -583.126 1472.41 -6341.95 GPRESSURE: 256 -6112.23 347.365 -322.335 274.996 -6250.46 1469.64 -216.195 1588.87 -4990.33 ENERGY: 256 1352.4513 2029.5924 373.0755 0.0000 -35537.5769 3036.2507 0.0000 0.0000 0.0000 -28746.2071 0.0000 -28746.2071 -28746.2071 0.0000 -6642.7694 -5784.3394 104270.9078 -6642.7694 -5784.3394 LINE MINIMIZER BRACKET: DX 1.4923e-05 0.000298461 DU -0.149529 337.077 DUDX -56739.6 37307.8 2.43257e+06 PRESSURE: 257 -6868.84 159.073 -586.142 159.073 -6720.53 1471.19 -586.142 1471.19 -6343.81 GPRESSURE: 257 -6119.57 348.736 -323.996 278.186 -6250.14 1477.95 -210.729 1596.24 -4975.66 ENERGY: 257 1353.5556 2029.4021 373.1233 0.0000 -35539.5711 3037.0234 0.0000 0.0000 0.0000 -28746.4667 0.0000 -28746.4667 -28746.4667 0.0000 -6644.3932 -5781.7925 104270.9078 -6644.3932 -5781.7925 LINE MINIMIZER BRACKET: DX 9.04123e-06 5.8818e-06 DU -0.259646 0.110117 DUDX -56739.6 80.8452 37307.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.49355e+06 TO 1493.55 PRESSURE: 258 -6803.14 203.981 -588.08 203.981 -6715.23 1427.74 -588.08 1427.74 -6277.54 GPRESSURE: 258 -6248.2 351.05 -317.099 292.873 -6252.58 1524.44 -178.745 1630.75 -4966.03 ENERGY: 258 1288.6898 1977.1571 373.5962 0.0000 -35570.5443 3019.2076 0.0000 0.0000 0.0000 -28911.8937 0.0000 -28911.8937 -28911.8937 0.0000 -6598.6355 -5822.2683 104270.9078 -6598.6355 -5822.2683 PRESSURE: 259 -6821.06 261.456 -581.967 261.456 -6757.16 1358.31 -581.967 1358.31 -6252.37 GPRESSURE: 259 -6387.87 365.585 -290.886 300.755 -6261.28 1539.53 -121.569 1676.72 -4895.05 ENERGY: 259 1294.8423 1957.1958 374.2402 0.0000 -35601.8741 3013.8717 0.0000 0.0000 0.0000 -28961.7240 0.0000 -28961.7240 -28961.7240 0.0000 -6610.1987 -5848.0679 104270.9078 -6610.1987 -5848.0679 PRESSURE: 260 -7087.97 395.505 -514.517 395.505 -7028.79 1103.31 -514.517 1103.31 -6468.59 GPRESSURE: 260 -6672.82 448.853 -101.805 299.345 -6354.87 1415.09 6.65691 1685.7 -4867.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 1525.4419 2014.1763 376.1424 0.0000 -35665.8050 3020.2721 0.0000 0.0000 0.0000 -28729.7723 0.0000 -28729.7723 -28729.7723 0.0000 -6861.7857 -5965.1590 104270.9078 -6861.7857 -5965.1590 LINE MINIMIZER BRACKET: DX 0.000149928 0.000299855 DU -49.8304 231.952 DUDX -715304 46894.1 1.48151e+06 PRESSURE: 261 -6815.56 255.181 -583.253 255.181 -6750.39 1366.74 -583.253 1366.74 -6252.47 GPRESSURE: 261 -6373.63 363.321 -295.159 300.166 -6259.59 1539.93 -128.297 1672 -4903.98 ENERGY: 261 1291.0012 1957.7286 374.1671 0.0000 -35598.7245 3013.9623 0.0000 0.0000 0.0000 -28961.8653 0.0000 -28961.8653 -28961.8653 0.0000 -6606.1382 -5845.7327 104270.9078 -6606.1382 -5845.7327 LINE MINIMIZER BRACKET: DX 0.000134935 1.49928e-05 DU -49.9716 0.141255 DUDX -715304 -28230.5 46894.1 PRESSURE: 262 -6817.53 257.52 -582.792 257.52 -6752.86 1363.62 -582.792 1363.62 -6252.34 GPRESSURE: 262 -6378.97 364.145 -293.611 300.392 -6260.2 1539.83 -125.797 1673.77 -4900.64 ENERGY: 262 1292.3567 1957.4908 374.1943 0.0000 -35599.9047 3013.9187 0.0000 0.0000 0.0000 -28961.9442 0.0000 -28961.9442 -28961.9442 0.0000 -6607.5792 -5846.6044 104270.9078 -6607.5792 -5846.6044 LINE MINIMIZER BRACKET: DX 5.62059e-06 9.37218e-06 DU -0.0789314 0.220187 DUDX -28230.5 -31.6639 46894.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.45786e+06 TO 1457.86 PRESSURE: 263 -6836.98 308.779 -532.744 308.779 -6843.48 1269.62 -532.744 1269.62 -6332.57 GPRESSURE: 263 -6487.2 381.693 -213.397 284.422 -6374.98 1417.64 -198.733 1529.65 -5344.78 ENERGY: 263 1270.6513 1909.4651 374.6879 0.0000 -35633.1453 2964.7562 0.0000 0.0000 0.0000 -29113.5848 0.0000 -29113.5848 -29113.5848 0.0000 -6671.0111 -6068.9866 104270.9078 -6671.0111 -6068.9866 PRESSURE: 264 -6914.98 352.476 -513.24 352.476 -6973.06 1191.79 -513.24 1191.79 -6448.61 GPRESSURE: 264 -6612.48 378.768 -184.471 275.663 -6485.48 1338.52 -247.793 1421.17 -5698.66 ENERGY: 264 1321.0254 1891.1343 375.4474 0.0000 -35667.0545 2931.9618 0.0000 0.0000 0.0000 -29147.4856 0.0000 -29147.4856 -29147.4856 0.0000 -6778.8847 -6265.5388 104270.9078 -6778.8847 -6265.5388 PRESSURE: 265 -7238.1 413.475 -506.999 413.475 -7370.29 1048.96 -506.999 1048.96 -6794.82 GPRESSURE: 265 -6870.95 327.166 -180.879 259.974 -6709.77 1255.65 -265.811 1278.25 -6182.91 ENERGY: 265 1637.9073 1942.9467 377.7991 0.0000 -35736.7135 2912.8787 0.0000 0.0000 0.0000 -28865.1817 0.0000 -28865.1817 -28865.1817 0.0000 -7134.4038 -6587.8748 104270.9078 -7134.4038 -6587.8748 LINE MINIMIZER BRACKET: DX 0.00014426 0.000288519 DU -33.9008 282.304 DUDX -642996 171728 1.78702e+06 PRESSURE: 266 -6893.5 343.735 -515.531 343.735 -6942.04 1207.18 -515.531 1207.18 -6421.46 GPRESSURE: 266 -6585.05 380.683 -187.7 276.994 -6462.16 1352.21 -239.681 1441.09 -5631.76 ENERGY: 266 1304.3792 1892.5339 375.2648 0.0000 -35659.8445 2937.5561 0.0000 0.0000 0.0000 -29150.1104 0.0000 -29150.1104 -29150.1104 0.0000 -6752.3335 -6226.3213 104270.9078 -6752.3335 -6226.3213 LINE MINIMIZER BRACKET: DX 0.000113805 3.04547e-05 DU -36.5256 2.62482 DUDX -642996 413.42 171728 LINE MINIMIZER REDUCING GRADIENT FROM 1.23368e+06 TO 1233.68 PRESSURE: 267 -6892.19 380.477 -514.135 380.477 -7041.48 1212.34 -514.135 1212.34 -6392.12 GPRESSURE: 267 -6631.62 372.313 -206.344 296.552 -6590.79 1297.88 -288.473 1355.08 -5890.32 ENERGY: 267 1288.2019 1835.9074 375.9335 0.0000 -35694.1839 2904.9750 0.0000 0.0000 0.0000 -29289.1661 0.0000 -29289.1661 -29289.1661 0.0000 -6775.2645 -6370.9088 104270.9078 -6775.2645 -6370.9088 PRESSURE: 268 -6936.24 412.533 -519.93 412.533 -7170.15 1221.51 -519.93 1221.51 -6391.43 GPRESSURE: 268 -6679.22 353.812 -239.678 314.511 -6714.17 1258.65 -317.589 1292.74 -6073.97 ENERGY: 268 1324.5036 1802.0973 376.8607 0.0000 -35729.1124 2886.1325 0.0000 0.0000 0.0000 -29339.5183 0.0000 -29339.5183 -29339.5183 0.0000 -6832.6075 -6489.1197 104270.9078 -6832.6075 -6489.1197 PRESSURE: 269 -7138.85 434.087 -513.466 434.087 -7511.53 1224.76 -513.466 1224.76 -6519.63 GPRESSURE: 269 -6742.8 259.088 -316.714 315.327 -6930.87 1205.77 -325.391 1187.15 -6325.62 ENERGY: 269 1548.4258 1805.9730 379.3251 0.0000 -35800.6283 2886.8526 0.0000 0.0000 0.0000 -29180.0518 0.0000 -29180.0518 -29180.0518 0.0000 -7056.6694 -6666.4291 104270.9078 -7056.6694 -6666.4291 LINE MINIMIZER BRACKET: DX 0.000149666 0.000299332 DU -50.3522 159.466 DUDX -629226 -45964.3 1.12001e+06 PRESSURE: 270 -6950.27 417.936 -521.041 417.936 -7199.5 1223.3 -521.041 1223.3 -6395.98 GPRESSURE: 270 -6688.28 348.589 -247.118 317.433 -6738.17 1252.13 -321.473 1281.91 -6104.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 1337.9317 1798.1345 377.0750 0.0000 -35736.1634 2883.8565 0.0000 0.0000 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2868.4458 0.0000 0.0000 0.0000 -29477.5952 0.0000 -29477.5952 -29477.5952 0.0000 -6834.8729 -6547.0607 104270.9078 -6834.8729 -6547.0607 PRESSURE: 273 -6922.59 481.82 -486.055 481.82 -7374.75 1276 -486.055 1276 -6335.75 GPRESSURE: 273 -6613.57 347.256 -306.051 408.003 -6906.05 1182.98 -323.394 1175.54 -6249.03 ENERGY: 273 1320.6967 1709.2162 378.7512 0.0000 -35804.7354 2860.8111 0.0000 0.0000 0.0000 -29535.2601 0.0000 -29535.2601 -29535.2601 0.0000 -6877.6975 -6589.5513 104270.9078 -6877.6975 -6589.5513 PRESSURE: 274 -7092.16 519.04 -384.832 519.04 -7719.85 1263.12 -384.832 1263.12 -6486.23 GPRESSURE: 274 -6521.4 277.687 -379.551 461.328 -7057.21 1116.57 -282.6 1040.8 -6362.88 ENERGY: 274 1506.9979 1714.0600 380.7135 0.0000 -35879.1165 2874.8979 0.0000 0.0000 0.0000 -29402.4472 0.0000 -29402.4472 -29402.4472 0.0000 -7099.4143 -6647.1642 104270.9078 -7099.4143 -6647.1642 LINE MINIMIZER BRACKET: DX 0.000140349 0.000280699 DU -57.665 132.813 DUDX -697893 -121801 1.08271e+06 PRESSURE: 275 -6931.58 487.468 -479.413 487.468 -7403.21 1278.2 -479.413 1278.2 -6341.88 GPRESSURE: 275 -6606.08 344.054 -313.109 416.02 -6923.76 1175.66 -321.637 1163.59 -6262.26 ENERGY: 275 1330.5895 1705.3163 378.9460 0.0000 -35812.2777 2860.3827 0.0000 0.0000 0.0000 -29537.0432 0.0000 -29537.0432 -29537.0432 0.0000 -6892.2248 -6597.3647 104270.9078 -6892.2248 -6597.3647 LINE MINIMIZER BRACKET: DX 2.8733e-05 0.000251966 DU -1.7831 134.596 DUDX -121801 -2184.08 1.08271e+06 PRESSURE: 276 -6941.11 492.138 -472.985 492.138 -7429.49 1279.54 -472.985 1279.54 -6349.07 GPRESSURE: 276 -6599.31 340.651 -319.377 422.685 -6939.03 1169.3 -319.716 1152.9 -6273.49 ENERGY: 276 1340.9565 1702.7257 379.1179 0.0000 -35818.9065 2860.3342 0.0000 0.0000 0.0000 -29535.7722 0.0000 -29535.7722 -29535.7722 0.0000 -6906.5603 -6603.9433 104270.9078 -6906.5603 -6603.9433 LINE MINIMIZER BRACKET: DX 2.8733e-05 2.51966e-05 DU -1.7831 1.27099 DUDX -121801 -2184.08 103277 PRESSURE: 277 -6932.46 487.945 -478.793 487.945 -7405.78 1278.36 -478.793 1278.36 -6342.52 GPRESSURE: 277 -6605.41 343.738 -313.729 416.7 -6925.29 1175.02 -321.457 1162.53 -6263.39 ENERGY: 277 1331.5549 1705.0224 378.9631 0.0000 -35812.9393 2860.3640 0.0000 0.0000 0.0000 -29537.0349 0.0000 -29537.0349 -29537.0349 0.0000 -6893.5880 -6598.0311 104270.9078 -6893.5880 -6598.0311 LINE MINIMIZER BRACKET: DX 2.8733e-05 2.51966e-06 DU -1.7831 0.00837338 DUDX -121801 -2184.08 8337.53 PRESSURE: 278 -6931.76 487.563 -479.291 487.563 -7403.72 1278.23 -479.291 1278.23 -6342.01 GPRESSURE: 278 -6605.94 343.992 -313.232 416.155 -6924.07 1175.53 -321.602 1163.38 -6262.48 ENERGY: 278 1330.7797 1705.2574 378.9494 0.0000 -35812.4088 2860.3788 0.0000 0.0000 0.0000 -29537.0436 0.0000 -29537.0436 -29537.0436 0.0000 -6892.4937 -6597.4968 104270.9078 -6892.4937 -6597.4968 LINE MINIMIZER BRACKET: DX 4.99622e-07 2.02004e-06 DU -0.000346017 0.0087194 DUDX -2184.08 -98.1855 8337.53 LINE MINIMIZER REDUCING GRADIENT FROM 1.21851e+06 TO 1218.51 PRESSURE: 279 -6877.05 538.3 -411.321 538.3 -7447.69 1266.8 -411.321 1266.8 -6361.77 GPRESSURE: 279 -6532.97 384.677 -297.792 493.604 -6956.12 1136.18 -282.101 1103.2 -6301.91 ENERGY: 279 1291.4927 1661.7075 379.5704 0.0000 -35846.7255 2848.5807 0.0000 0.0000 0.0000 -29665.3742 0.0000 -29665.3742 -29665.3742 0.0000 -6895.5044 -6597.0009 104270.9078 -6895.5044 -6597.0009 PRESSURE: 280 -6879.97 591.978 -331.366 591.978 -7543.08 1238.98 -331.366 1238.98 -6440.85 GPRESSURE: 280 -6466.64 424.417 -280.416 571.931 -6994.44 1096.05 -238.617 1043.23 -6341.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 1304.5353 1640.6043 380.2291 0.0000 -35881.3373 2842.6121 0.0000 0.0000 0.0000 -29713.3565 0.0000 -29713.3565 -29713.3565 0.0000 -6954.6361 -6601.0097 104270.9078 -6954.6361 -6601.0097 PRESSURE: 281 -7066.76 714.231 -136.83 714.231 -7893.5 1137.3 -136.83 1137.3 -6771.07 GPRESSURE: 281 -6351.2 504.101 -240.166 732.549 -7091.59 1019.3 -144.121 924.933 -6427.51 ENERGY: 281 1493.0462 1665.5948 381.6384 0.0000 -35951.4834 2847.7209 0.0000 0.0000 0.0000 -29563.4832 0.0000 -29563.4832 -29563.4832 0.0000 -7243.7769 -6623.4314 104270.9078 -7243.7769 -6623.4314 LINE MINIMIZER BRACKET: DX 0.000137958 0.000275915 DU -47.9824 149.873 DUDX -640436 -53755.4 1.14641e+06 PRESSURE: 282 -6887.68 603.209 -313.953 603.209 -7568.46 1231.51 -313.953 1231.51 -6463.66 GPRESSURE: 282 -6454.13 432.31 -276.722 587.734 -7002.91 1088.06 -229.543 1031.27 -6350.13 ENERGY: 282 1313.5470 1639.0757 380.3663 0.0000 -35888.2945 2842.0996 0.0000 0.0000 0.0000 -29713.2060 0.0000 -29713.2060 -29713.2060 0.0000 -6973.2680 -6602.3890 104270.9078 -6973.2680 -6602.3890 LINE MINIMIZER BRACKET: DX 0.000137958 2.75915e-05 DU -47.9824 0.150597 DUDX -640436 -53755.4 64612.5 PRESSURE: 283 -6883.17 597.057 -323.52 597.057 -7554.33 1235.66 -323.52 1235.66 -6450.92 GPRESSURE: 283 -6460.93 428.004 -278.748 579.101 -6998.24 1092.42 -234.512 1037.8 -6345.65 ENERGY: 283 1308.3589 1639.7992 380.2912 0.0000 -35884.4921 2842.3515 0.0000 0.0000 0.0000 -29713.6914 0.0000 -29713.6914 -29713.6914 0.0000 -6962.8035 -6601.6042 104270.9078 -6962.8035 -6601.6042 LINE MINIMIZER BRACKET: DX 1.25241e-05 1.50674e-05 DU -0.334802 0.485398 DUDX -53755.4 -69.84 64612.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.10369e+06 TO 1103.69 PRESSURE: 284 -6815.82 654.145 -223.107 654.145 -7546.72 1175.5 -223.107 1175.5 -6537.65 GPRESSURE: 284 -6407.71 506.369 -198.947 665.571 -6981.42 1057.91 -161.675 989.496 -6383.14 ENERGY: 284 1268.3595 1606.2738 380.8185 0.0000 -35914.3193 2829.5431 0.0000 0.0000 0.0000 -29829.3244 0.0000 -29829.3244 -29829.3244 0.0000 -6966.7282 -6590.7545 104270.9078 -6966.7282 -6590.7545 PRESSURE: 285 -6800.61 702.599 -118.381 702.599 -7583.92 1101.98 -118.381 1101.98 -6674.54 GPRESSURE: 285 -6354.64 576.295 -117.75 744.864 -6966.67 1023.76 -87.1353 941.712 -6420.91 ENERGY: 285 1280.4071 1590.8419 381.3689 0.0000 -35944.4924 2823.0255 0.0000 0.0000 0.0000 -29868.8490 0.0000 -29868.8490 -29868.8490 0.0000 -7019.6871 -6580.7389 104270.9078 -7019.6871 -6580.7389 PRESSURE: 286 -6930.61 779.183 101.933 779.183 -7792.69 918.077 101.933 918.077 -7093.2 GPRESSURE: 286 -6242.18 691.361 47.8818 881.088 -6944.25 961.115 65.4631 849.016 -6496.82 ENERGY: 286 1463.1802 1614.2044 382.4176 0.0000 -36005.9308 2829.3155 0.0000 0.0000 0.0000 -29716.8131 0.0000 -29716.8131 -29716.8131 0.0000 -7272.1680 -6561.0835 104270.9078 -7272.1680 -6561.0835 LINE MINIMIZER BRACKET: DX 0.000139131 0.000278261 DU -39.5247 152.036 DUDX -558133 -9314.53 1.10765e+06 PRESSURE: 287 -6803.97 711.393 -96.9518 711.393 -7596.75 1085.74 -96.9518 1085.74 -6707.78 GPRESSURE: 287 -6343.94 589.289 -101.365 759.86 -6964 1017.08 -72.0513 932.231 -6428.48 ENERGY: 287 1289.1096 1589.9310 381.4791 0.0000 -35950.5680 2822.4767 0.0000 0.0000 0.0000 -29867.5715 0.0000 -29867.5715 -29867.5715 0.0000 -7036.1662 -6578.8070 104270.9078 -7036.1662 -6578.8070 LINE MINIMIZER BRACKET: DX 0.000139131 2.78261e-05 DU -39.5247 1.2775 DUDX -558133 -9314.53 101037 PRESSURE: 288 -6800.84 703.489 -116.237 703.489 -7585.12 1100.38 -116.237 1100.38 -6677.78 GPRESSURE: 288 -6353.56 577.607 -116.106 746.375 -6966.4 1023.09 -85.6222 940.76 -6421.67 ENERGY: 288 1281.1826 1590.7181 381.3799 0.0000 -35945.0995 2822.9593 0.0000 0.0000 0.0000 -29868.8596 0.0000 -29868.8596 -29868.8596 0.0000 -7021.2473 -6580.5455 104270.9078 -7021.2473 -6580.5455 LINE MINIMIZER BRACKET: DX 2.78261e-06 2.50435e-05 DU -0.0105926 1.2881 DUDX -9314.53 1710.3 101037 PRESSURE: 289 -6800.8 703.351 -116.57 703.351 -7584.93 1100.63 -116.57 1100.63 -6677.28 GPRESSURE: 289 -6353.73 577.404 -116.362 746.141 -6966.44 1023.19 -85.8573 940.908 -6421.55 ENERGY: 289 1281.0610 1590.7368 381.3782 0.0000 -35945.0054 2822.9694 0.0000 0.0000 0.0000 -29868.8600 0.0000 -29868.8600 -29868.8600 0.0000 -7021.0041 -6580.5753 104270.9078 -7021.0041 -6580.5753 LINE MINIMIZER BRACKET: DX 2.3513e-06 4.31312e-07 DU -0.0109619 0.000369262 DUDX -9314.53 1.28217 1710.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.00983e+06 TO 1009.83 PRESSURE: 290 -6720 716.352 -23.6711 716.352 -7513.53 1015.78 -23.6711 1015.78 -6750.18 GPRESSURE: 290 -6323.54 624.577 -15.5453 783.925 -6914.63 998.758 -0.459672 896.47 -6452.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 1243.7704 1555.4112 381.8975 0.0000 -35971.6861 2814.8870 0.0000 0.0000 0.0000 -29975.7199 0.0000 -29975.7199 -29975.7199 0.0000 -6994.5723 -6563.4086 104270.9078 -6994.5723 -6563.4086 PRESSURE: 291 -6690.51 715.55 68.8112 715.55 -7483.07 920.077 68.8112 920.077 -6859.97 GPRESSURE: 291 -6290.35 659.95 81.7106 810.874 -6865.52 973.855 85.0246 848.985 -6480.05 ENERGY: 291 1253.1085 1534.8594 382.3727 0.0000 -35998.7335 2812.7919 0.0000 0.0000 0.0000 -30015.6010 0.0000 -30015.6010 -30015.6010 0.0000 -7011.1856 -6545.3066 104270.9078 -7011.1856 -6545.3066 PRESSURE: 292 -6788.69 679.613 248.873 679.613 -7542.24 699.389 248.873 699.389 -7189.13 GPRESSURE: 292 -6209.47 698.604 265.727 832.911 -6777.95 923.44 253.991 748.446 -6528.82 ENERGY: 292 1411.2774 1539.5019 383.1414 0.0000 -36053.9356 2826.6127 0.0000 0.0000 0.0000 -29893.4022 0.0000 -29893.4022 -29893.4022 0.0000 -7173.3547 -6505.4160 104270.9078 -7173.3547 -6505.4160 LINE MINIMIZER BRACKET: DX 0.00013902 0.000278041 DU -39.8812 122.199 DUDX -527694 -45800.7 928332 PRESSURE: 293 -6690.91 713.912 87.171 713.912 -7481.87 899.699 87.171 899.699 -6886.33 GPRESSURE: 293 -6283.3 665.714 100.738 815.002 -6856.12 968.829 102.067 839.192 -6485.36 ENERGY: 293 1260.5587 1532.5531 382.4610 0.0000 -36004.1884 2813.0821 0.0000 0.0000 0.0000 -30015.5336 0.0000 -30015.5336 -30015.5336 0.0000 -7019.7019 -6541.5917 104270.9078 -7019.7019 -6541.5917 LINE MINIMIZER BRACKET: DX 0.00013902 2.78041e-05 DU -39.8812 0.067459 DUDX -527694 -45800.7 50795.5 PRESSURE: 294 -6690.43 714.832 77.5378 714.832 -7482.3 910.451 77.5378 910.451 -6872.31 GPRESSURE: 294 -6287.01 662.741 90.7638 812.888 -6861.04 971.471 93.122 844.346 -6482.59 ENERGY: 294 1256.4143 1533.6886 382.4149 0.0000 -36001.3215 2812.9002 0.0000 0.0000 0.0000 -30015.9034 0.0000 -30015.9034 -30015.9034 0.0000 -7015.0118 -6543.5453 104270.9078 -7015.0118 -6543.5453 LINE MINIMIZER BRACKET: DX 1.32026e-05 1.46014e-05 DU -0.302387 0.369846 DUDX -45800.7 53.5965 50795.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.00764e+06 TO 1007.64 PRESSURE: 295 -6640.71 690.943 139.81 690.943 -7400.51 830.192 139.81 830.192 -6882.68 GPRESSURE: 295 -6286.94 661.048 158.31 798.952 -6832.02 949.514 161.644 796.664 -6499.2 ENERGY: 295 1222.2121 1493.5824 382.8500 0.0000 -36028.4760 2809.3250 0.0000 0.0000 0.0000 -30120.5066 0.0000 -30120.5066 -30120.5066 0.0000 -6974.6323 -6539.3877 104270.9078 -6974.6323 -6539.3877 PRESSURE: 296 -6647.63 660.152 202.308 660.152 -7362.16 741.852 202.308 741.852 -6928.28 GPRESSURE: 296 -6288.55 654.272 221.349 780.34 -6811.33 926.48 229.637 747.204 -6516.91 ENERGY: 296 1228.1974 1469.0644 383.2518 0.0000 -36055.9488 2810.2261 0.0000 0.0000 0.0000 -30165.2090 0.0000 -30165.2090 -30165.2090 0.0000 -6979.3553 -6538.9338 104270.9078 -6979.3553 -6538.9338 PRESSURE: 297 -6838.24 584.969 324.428 584.969 -7408.53 540.427 324.428 540.427 -7126.94 GPRESSURE: 297 -6296.83 626.195 334.685 728.837 -6792.41 876.289 364.627 643.034 -6558.23 ENERGY: 297 1359.6246 1469.4111 384.0663 0.0000 -36111.8878 2825.2539 0.0000 0.0000 0.0000 -30073.5320 0.0000 -30073.5320 -30073.5320 0.0000 -7124.5739 -6549.1534 104270.9078 -7124.5739 -6549.1534 LINE MINIMIZER BRACKET: DX 0.000133519 0.000267038 DU -44.7025 91.677 DUDX -559227 -110062 800116 PRESSURE: 298 -6658.11 651.838 217.41 651.838 -7359.2 719.164 217.41 719.164 -6944.71 GPRESSURE: 298 -6289.24 651.886 235.982 775.116 -6807.51 920.691 246.072 734.919 -6521.48 ENERGY: 298 1235.6692 1465.5403 383.3472 0.0000 -36062.6698 2811.1088 0.0000 0.0000 0.0000 -30167.0042 0.0000 -30167.0042 -30167.0042 0.0000 -6987.3414 -6539.4124 104270.9078 -6987.3414 -6539.4124 LINE MINIMIZER BRACKET: DX 3.24135e-05 0.000234625 DU -1.79521 93.4722 DUDX -110062 -607.452 800116 LINE MINIMIZER REDUCING GRADIENT FROM 1.03248e+06 TO 1032.48 PRESSURE: 299 -6679.27 629.702 249.842 629.702 -7324.94 667.396 249.842 667.396 -6909.75 GPRESSURE: 299 -6323.46 623.663 247.208 742.698 -6839.78 896.101 283.51 690.218 -6540.66 ENERGY: 299 1202.7384 1427.6499 383.6938 0.0000 -36092.6546 2808.9670 0.0000 0.0000 0.0000 -30269.6055 0.0000 -30269.6055 -30269.6055 0.0000 -6971.3181 -6567.9650 104270.9078 -6971.3181 -6567.9650 PRESSURE: 300 -6757.42 605.794 284.18 605.794 -7332.1 608.168 284.18 608.168 -6918.79 GPRESSURE: 300 -6360.95 593.72 256.43 709.131 -6875.71 871.665 323.154 644.922 -6569.4 Info: Benchmark time: 2 CPUs 0.334322 s/step 1.93473 days/ns 14.0688 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 1207.8904 1407.0296 384.0756 0.0000 -36122.9348 2810.8308 0.0000 0.0000 0.0000 -30313.1085 0.0000 -30313.1085 -30313.1085 0.0000 -7002.7709 -6602.0215 104270.9078 -7002.7709 -6602.0215 PRESSURE: 301 -7085.64 558.351 354.398 558.351 -7462.66 463.761 354.398 463.761 -7073.64 GPRESSURE: 301 -6443.51 527.606 271.21 635.564 -6952.42 821.115 410.104 549.704 -6658.09 ENERGY: 301 1335.0699 1419.0708 384.9808 0.0000 -36184.4365 2827.1135 0.0000 0.0000 0.0000 -30218.2015 0.0000 -30218.2015 -30218.2015 0.0000 -7207.3129 -6684.6716 104270.9078 -7207.3129 -6684.6716 LINE MINIMIZER BRACKET: DX 0.000127749 0.000255499 DU -43.503 94.907 DUDX -573027 -106689 857810 PRESSURE: 302 -6782.71 600.363 291.989 600.363 -7339.17 593.848 291.989 593.848 -6926.93 GPRESSURE: 302 -6369.74 586.777 258.263 701.42 -6884.1 866.188 332.329 634.664 -6577.22 ENERGY: 302 1214.2819 1404.8335 384.1673 0.0000 -36129.7347 2811.8008 0.0000 0.0000 0.0000 -30314.6513 0.0000 -30314.6513 -30314.6513 0.0000 -7016.2696 -6610.3546 104270.9078 -7016.2696 -6610.3546 LINE MINIMIZER BRACKET: DX 2.85047e-05 0.000226994 DU -1.54284 96.4499 DUDX -106689 -1388.79 857810 PRESSURE: 303 -6804.9 596.032 298.226 596.032 -7346.19 582.141 298.226 582.141 -6935.03 GPRESSURE: 303 -6376.84 581.174 259.673 695.204 -6890.87 861.809 339.722 626.444 -6583.8 ENERGY: 303 1220.7518 1403.7179 384.2420 0.0000 -36135.1613 2812.7204 0.0000 0.0000 0.0000 -30313.7292 0.0000 -30313.7292 -30313.7292 0.0000 -7028.7048 -6617.1706 104270.9078 -7028.7048 -6617.1706 LINE MINIMIZER BRACKET: DX 2.85047e-05 2.26994e-05 DU -1.54284 0.922102 DUDX -106689 -1388.79 82834.1 PRESSURE: 304 -6784.84 599.93 292.611 599.93 -7339.81 592.687 292.611 592.687 -6927.67 GPRESSURE: 304 -6370.45 586.22 258.405 700.802 -6884.77 865.747 333.064 633.841 -6577.85 ENERGY: 304 1214.8737 1404.6967 384.1747 0.0000 -36130.2760 2811.8868 0.0000 0.0000 0.0000 -30314.6441 0.0000 -30314.6441 -30314.6441 0.0000 -7017.4416 -6611.0246 104270.9078 -7017.4416 -6611.0246 LINE MINIMIZER BRACKET: DX 2.85047e-05 2.26994e-06 DU -1.54284 0.00717174 DUDX -106689 -1388.79 7018.47 PRESSURE: 305 -6783.03 600.296 292.084 600.296 -7339.27 593.672 292.084 593.672 -6927.05 GPRESSURE: 305 -6369.85 586.692 258.285 701.326 -6884.21 866.122 332.441 634.54 -6577.31 ENERGY: 305 1214.3714 1404.8123 384.1684 0.0000 -36129.8176 2811.8138 0.0000 0.0000 0.0000 -30314.6517 0.0000 -30314.6517 -30314.6517 0.0000 -7016.4487 -6610.4579 104270.9078 -7016.4487 -6610.4579 LINE MINIMIZER BRACKET: DX 3.4656e-07 1.92338e-06 DU -0.00039256 0.0075643 DUDX -1388.79 -105.449 7018.47 LINE MINIMIZER REDUCING GRADIENT FROM 974675 TO 974.675 PRESSURE: 306 -6846.96 596.436 302.675 596.436 -7355.34 573.969 302.675 573.969 -6900 GPRESSURE: 306 -6416.17 556.556 228.285 677.253 -6950.21 836.109 344.412 595.712 -6620.31 ENERGY: 306 1185.5467 1371.5286 384.3257 0.0000 -36161.9053 2810.9818 0.0000 0.0000 0.0000 -30409.5226 0.0000 -30409.5226 -30409.5226 0.0000 -7034.1015 -6662.2271 104270.9078 -7034.1015 -6662.2271 PRESSURE: 307 -6959.94 592.548 313.864 592.548 -7407.06 544.391 313.864 544.391 -6920.99 GPRESSURE: 307 -6463.77 526.612 198.835 653.103 -7010.95 805.462 359.564 554.407 -6674.04 ENERGY: 307 1195.3512 1354.7586 384.5039 0.0000 -36194.2436 2814.5115 0.0000 0.0000 0.0000 -30445.1184 0.0000 -30445.1184 -30445.1184 0.0000 -7095.9985 -6716.2542 104270.9078 -7095.9985 -6716.2542 PRESSURE: 308 -7330.28 591.143 336.292 591.143 -7610.4 452.509 336.292 452.509 -7111.29 GPRESSURE: 308 -6559.57 468.349 144.353 602.817 -7110.22 740.977 399.472 460.604 -6814.66 ENERGY: 308 1332.9247 1371.8325 384.9752 0.0000 -36259.7210 2835.5193 0.0000 0.0000 0.0000 -30334.4693 0.0000 -30334.4693 -30334.4693 0.0000 -7350.6575 -6828.1481 104270.9078 -7350.6575 -6828.1481 LINE MINIMIZER BRACKET: DX 0.000127499 0.000254998 DU -35.5957 110.649 DUDX -512613 -44486 919488 PRESSURE: 309 -6988.37 591.894 316.134 591.894 -7421.54 537.214 316.134 537.214 -6931.06 GPRESSURE: 309 -6473.38 520.654 193.07 648.218 -7022.34 799.22 362.986 545.761 -6686.12 ENERGY: 309 1201.9793 1353.4176 384.5430 0.0000 -36200.7421 2815.7546 0.0000 0.0000 0.0000 -30445.0477 0.0000 -30445.0477 -30445.0477 0.0000 -7113.6541 -6727.2807 104270.9078 -7113.6541 -6727.2807 LINE MINIMIZER BRACKET: DX 0.000127499 2.54998e-05 DU -35.5957 0.0706762 DUDX -512613 -44486 50081.1 PRESSURE: 310 -6973.08 592.235 314.932 592.235 -7413.7 541.075 314.932 541.075 -6925.47 GPRESSURE: 310 -6468.29 523.809 196.115 650.809 -7016.34 802.537 361.159 550.362 -6679.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 1198.2761 1354.0434 384.5221 0.0000 -36197.3000 2815.0739 0.0000 0.0000 0.0000 -30445.3845 0.0000 -30445.3845 -30445.3845 0.0000 -7104.0850 -6721.4309 104270.9078 -7104.0850 -6721.4309 LINE MINIMIZER BRACKET: DX 1.20021e-05 1.34977e-05 DU -0.266104 0.336781 DUDX -44486 -18.5671 50081.1 LINE MINIMIZER REDUCING GRADIENT FROM 882040 TO 882.04 PRESSURE: 311 -7026.05 600.003 313.509 600.003 -7448.05 531.074 313.509 531.074 -6931.34 GPRESSURE: 311 -6510.16 513.288 159.698 648.945 -7072.24 759.885 360.233 510.131 -6735.45 ENERGY: 311 1175.9443 1321.8201 384.3306 0.0000 -36229.5481 2815.8237 0.0000 0.0000 0.0000 -30531.6294 0.0000 -30531.6294 -30531.6294 0.0000 -7135.1483 -6772.6170 104270.9078 -7135.1483 -6772.6170 PRESSURE: 312 -7124.02 611.52 311.808 611.52 -7516.35 509.425 311.808 509.425 -6976.99 GPRESSURE: 312 -6555.46 506.796 125.114 649.195 -7123.24 715.254 361.932 464.902 -6795.19 ENERGY: 312 1189.4064 1305.3377 384.1725 0.0000 -36261.9632 2820.7503 0.0000 0.0000 0.0000 -30562.2963 0.0000 -30562.2963 -30562.2963 0.0000 -7205.7879 -6824.6298 104270.9078 -7205.7879 -6824.6298 PRESSURE: 313 -7453.36 653.266 307.83 653.266 -7747.98 428.657 307.83 428.657 -7189.03 GPRESSURE: 313 -6655.09 509.544 62.9918 656.272 -7204.36 619.677 372.951 354.702 -6926.34 ENERGY: 313 1323.1431 1320.7089 384.0027 0.0000 -36327.3520 2844.0154 0.0000 0.0000 0.0000 -30455.4820 0.0000 -30455.4820 -30455.4820 0.0000 -7463.4551 -6928.5985 104270.9078 -7463.4551 -6928.5985 LINE MINIMIZER BRACKET: DX 0.000129238 0.000258475 DU -30.6669 106.814 DUDX -452531 -21749.5 851880 PRESSURE: 314 -7149.01 614.428 311.445 614.428 -7533.95 503.652 311.445 503.652 -6990.95 GPRESSURE: 314 -6564.93 506.048 118.454 649.501 -7132.75 706.088 362.586 455.165 -6807.63 ENERGY: 314 1196.3713 1303.9597 384.1460 0.0000 -36268.4699 2822.2508 0.0000 0.0000 0.0000 -30561.7422 0.0000 -30561.7422 -30561.7422 0.0000 -7224.6362 -6835.1033 104270.9078 -7224.6362 -6835.1033 LINE MINIMIZER BRACKET: DX 0.000129238 2.58475e-05 DU -30.6669 0.554075 DUDX -452531 -21749.5 64732.5 PRESSURE: 315 -7130.14 612.233 311.718 612.233 -7520.67 508.019 311.718 508.019 -6980.35 GPRESSURE: 315 -6557.83 506.591 123.429 649.266 -7125.67 712.956 362.089 462.475 -6798.3 ENERGY: 315 1191.0262 1304.9301 384.1657 0.0000 -36263.6013 2821.1117 0.0000 0.0000 0.0000 -30562.3676 0.0000 -30562.3676 -30562.3676 0.0000 -7210.3885 -6827.2674 104270.9078 -7210.3885 -6827.2674 LINE MINIMIZER BRACKET: DX 6.50874e-06 1.93388e-05 DU -0.0713769 0.625452 DUDX -21749.5 14.8644 64732.5 LINE MINIMIZER REDUCING GRADIENT FROM 817287 TO 817.287 PRESSURE: 316 -7154.14 620.678 312.231 620.678 -7549.66 487.077 312.231 487.077 -7007.16 GPRESSURE: 316 -6602.29 522.385 109.564 666.338 -7159.88 658.61 362.662 419.047 -6844.44 ENERGY: 316 1171.5634 1274.9059 383.6968 0.0000 -36294.5821 2821.9622 0.0000 0.0000 0.0000 -30642.4537 0.0000 -30642.4537 -30642.4537 0.0000 -7236.9861 -6868.8662 104270.9078 -7236.9861 -6868.8662 PRESSURE: 317 -7220.39 635.985 313.054 635.985 -7614.56 455.914 313.054 455.914 -7066.64 GPRESSURE: 317 -6652.07 543.671 97.7766 685.55 -7196.31 602.784 366.401 370.939 -6890.93 ENERGY: 317 1183.9752 1260.4403 383.2540 0.0000 -36325.6605 2826.4632 0.0000 0.0000 0.0000 -30671.5279 0.0000 -30671.5279 -30671.5279 0.0000 -7300.5304 -6913.1047 104270.9078 -7300.5304 -6913.1047 PRESSURE: 318 -7479.59 693.632 315.152 693.632 -7847.23 360.047 315.152 360.047 -7282.71 GPRESSURE: 318 -6768.04 606.503 80.0739 731.381 -7270.06 484.702 384.045 254.883 -6983.53 ENERGY: 318 1304.6202 1278.8994 382.5005 0.0000 -36388.1384 2847.1788 0.0000 0.0000 0.0000 -30574.9394 0.0000 -30574.9394 -30574.9394 0.0000 -7536.5077 -7007.2081 104270.9078 -7536.5077 -7007.2081 LINE MINIMIZER BRACKET: DX 0.000129138 0.000258275 DU -29.0741 96.5885 DUDX -422975 -26885.2 778827 PRESSURE: 319 -7238.72 640.015 313.254 640.015 -7631.77 448.393 313.254 448.393 -7082.46 GPRESSURE: 319 -6662.69 548.669 95.6658 689.679 -7203.78 591.397 367.548 360.637 -6900.27 ENERGY: 319 1190.2790 1259.4325 383.1695 0.0000 -36331.8902 2827.8133 0.0000 0.0000 0.0000 -30671.1960 0.0000 -30671.1960 -30671.1960 0.0000 -7317.6495 -6922.2423 104270.9078 -7317.6495 -6922.2423 LINE MINIMIZER BRACKET: DX 0.000129138 2.58275e-05 DU -29.0741 0.331898 DUDX -422975 -26885.2 52723.9 PRESSURE: 320 -7226.41 637.31 313.124 637.31 -7620.23 453.418 313.124 453.418 -7071.84 GPRESSURE: 320 -6655.64 545.333 97.0582 686.936 -7198.84 598.939 366.777 367.48 -6894.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 1185.9651 1260.0287 383.2253 0.0000 -36327.7681 2826.9028 0.0000 0.0000 0.0000 -30671.6463 0.0000 -30671.6463 -30671.6463 0.0000 -7306.1615 -6916.1894 104270.9078 -7306.1615 -6916.1894 LINE MINIMIZER BRACKET: DX 8.73745e-06 1.70901e-05 DU -0.118408 0.450306 DUDX -26885.2 28.6114 52723.9 LINE MINIMIZER REDUCING GRADIENT FROM 775823 TO 775.823 PRESSURE: 321 -7223.39 630.296 326.358 630.296 -7631.1 421.69 326.358 421.69 -7106.06 GPRESSURE: 321 -6708.48 567.407 114.622 698.444 -7219.3 546.07 379.005 334.671 -6924.84 ENERGY: 321 1166.3145 1235.0651 382.5851 0.0000 -36356.6476 2825.6509 0.0000 0.0000 0.0000 -30747.0319 0.0000 -30747.0319 -30747.0319 0.0000 -7320.1837 -6950.8724 104270.9078 -7320.1837 -6950.8724 PRESSURE: 322 -7256.73 628.534 340.828 628.534 -7677.74 382.936 340.828 382.936 -7176.31 GPRESSURE: 322 -6765.49 591.702 133.192 709.351 -7246.68 493.14 394.623 300.29 -6959.39 ENERGY: 322 1176.4546 1225.1307 381.9685 0.0000 -36385.5936 2827.3508 0.0000 0.0000 0.0000 -30774.6889 0.0000 -30774.6889 -30774.6889 0.0000 -7370.2604 -6990.5223 104270.9078 -7370.2604 -6990.5223 PRESSURE: 323 -7434.27 643.601 370.876 643.601 -7877.61 283.528 370.876 283.528 -7424.42 GPRESSURE: 323 -6894.68 648.021 171.474 730.16 -7320.38 385.763 435.265 223.551 -7039.23 ENERGY: 323 1287.3631 1251.0638 380.9174 0.0000 -36443.7251 2839.7029 0.0000 0.0000 0.0000 -30684.6780 0.0000 -30684.6780 -30684.6780 0.0000 -7578.7673 -7084.7658 104270.9078 -7578.7673 -7084.7658 LINE MINIMIZER BRACKET: DX 0.000127755 0.000255511 DU -27.657 90.011 DUDX -403833 -28508.3 736879 PRESSURE: 324 -7267.82 628.867 343.807 628.867 -7691.37 374.315 343.807 374.315 -7194.67 GPRESSURE: 324 -6777.48 596.841 136.979 711.473 -7252.97 482.506 398.129 293.148 -6966.75 ENERGY: 324 1182.0794 1224.9654 381.8504 0.0000 -36391.3932 2828.0447 0.0000 0.0000 0.0000 -30774.4532 0.0000 -30774.4532 -30774.4532 0.0000 -7384.6191 -6999.0647 104270.9078 -7384.6191 -6999.0647 LINE MINIMIZER BRACKET: DX 0.000127755 2.55511e-05 DU -27.657 0.235726 DUDX -403833 -28508.3 47067.9 PRESSURE: 325 -7260.76 628.631 341.953 628.631 -7682.73 379.715 341.953 379.715 -7183.09 GPRESSURE: 325 -6770.01 593.631 134.622 710.154 -7249.03 489.127 395.935 297.605 -6962.16 ENERGY: 325 1178.4380 1224.9966 381.9237 0.0000 -36387.7862 2827.5990 0.0000 0.0000 0.0000 -30774.8289 0.0000 -30774.8289 -30774.8289 0.0000 -7375.5243 -6993.7352 104270.9078 -7375.5243 -6993.7352 LINE MINIMIZER BRACKET: DX 9.652e-06 1.58991e-05 DU -0.140008 0.375735 DUDX -28508.3 19.0959 47067.9 LINE MINIMIZER REDUCING GRADIENT FROM 745733 TO 745.733 PRESSURE: 326 -7238.36 590.144 366.91 590.144 -7665.09 351.172 366.91 351.172 -7222.78 GPRESSURE: 326 -6825.57 588.461 169.709 687.809 -7258 453.417 414.683 292.93 -6986.24 ENERGY: 326 1159.4664 1204.8874 381.2247 0.0000 -36414.6146 2822.7567 0.0000 0.0000 0.0000 -30846.2793 0.0000 -30846.2793 -30846.2793 0.0000 -7375.4119 -7023.2692 104270.9078 -7375.4119 -7023.2692 PRESSURE: 327 -7245.91 553.773 393.291 553.773 -7678.52 316.888 393.291 316.888 -7304.81 GPRESSURE: 327 -6882.9 582.325 204.384 663.412 -7271.56 418.865 435.003 288.236 -7019.4 ENERGY: 327 1168.8774 1198.8962 380.5530 0.0000 -36441.5427 2820.5256 0.0000 0.0000 0.0000 -30872.6905 0.0000 -30872.6905 -30872.6905 0.0000 -7409.7426 -7057.9551 104270.9078 -7409.7426 -7057.9551 PRESSURE: 328 -7352.66 489.122 447.541 489.122 -7798.82 232.275 447.541 232.275 -7596.47 GPRESSURE: 328 -7005.52 567.998 271.739 609.564 -7311.99 353.41 479.192 277.999 -7114.05 ENERGY: 328 1273.2570 1230.2049 379.3600 0.0000 -36495.6896 2823.5893 0.0000 0.0000 0.0000 -30789.2784 0.0000 -30789.2784 -30789.2784 0.0000 -7582.6493 -7143.8545 104270.9078 -7582.6493 -7143.8545 LINE MINIMIZER BRACKET: DX 0.00012591 0.000251819 DU -26.4112 83.4121 DUDX -388900 -30242.7 694536 PRESSURE: 329 -7251.06 546.796 398.671 546.796 -7684.94 309.348 398.671 309.348 -7326.3 GPRESSURE: 329 -6894.65 581.007 211.249 658.316 -7274.82 412.08 439.226 287.258 -7027.14 ENERGY: 329 1174.1708 1199.4151 380.4236 0.0000 -36446.9403 2820.3847 0.0000 0.0000 0.0000 -30872.5461 0.0000 -30872.5461 -30872.5461 0.0000 -7420.7638 -7065.5369 104270.9078 -7420.7638 -7065.5369 LINE MINIMIZER BRACKET: DX 0.00012591 2.51819e-05 DU -26.4112 0.144433 DUDX -388900 -30242.7 41756.2 PRESSURE: 330 -7247.93 550.829 395.556 550.829 -7681.06 313.743 395.556 313.743 -7313.63 GPRESSURE: 330 -6887.83 581.775 207.279 661.279 -7272.91 416.005 436.779 287.824 -7022.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 1170.9635 1199.0441 380.4984 0.0000 -36443.8110 2820.4541 0.0000 0.0000 0.0000 -30872.8509 0.0000 -30872.8509 -30872.8509 0.0000 -7414.2063 -7061.1156 104270.9078 -7414.2063 -7061.1156 LINE MINIMIZER BRACKET: DX 1.05837e-05 1.45982e-05 DU -0.160399 0.304833 DUDX -30242.7 6.02371 41756.2 LINE MINIMIZER REDUCING GRADIENT FROM 720816 TO 720.816 PRESSURE: 331 -7219.75 485.508 419.469 485.508 -7632.2 297.873 419.469 297.873 -7346.62 GPRESSURE: 331 -6934.65 536.079 236.743 599.875 -7262 402.815 446.404 309.879 -7041.7 ENERGY: 331 1153.7453 1181.3743 379.7952 0.0000 -36469.5063 2813.5952 0.0000 0.0000 0.0000 -30940.9963 0.0000 -30940.9963 -30940.9963 0.0000 -7399.5211 -7079.4503 104270.9078 -7399.5211 -7079.4503 PRESSURE: 332 -7218.29 422.655 445.097 422.655 -7610.31 274.822 445.097 274.822 -7419.72 GPRESSURE: 332 -6981.52 490.621 265.495 538.682 -7251.8 390.057 456.847 330.316 -7069.3 ENERGY: 332 1162.9026 1176.8593 379.1077 0.0000 -36495.3455 2809.6090 0.0000 0.0000 0.0000 -30966.8669 0.0000 -30966.8669 -30966.8669 0.0000 -7416.1060 -7100.8726 104270.9078 -7416.1060 -7100.8726 PRESSURE: 333 -7296.65 304.855 499.956 304.855 -7648.77 209.415 499.956 209.415 -7687.39 GPRESSURE: 333 -7076.55 399.951 320.269 416.722 -7235.11 365.784 479.937 367.088 -7151.11 ENERGY: 333 1259.4680 1208.0097 377.8162 0.0000 -36547.4454 2809.7486 0.0000 0.0000 0.0000 -30892.4029 0.0000 -30892.4029 -30892.4029 0.0000 -7544.2695 -7154.2539 104270.9078 -7544.2695 -7154.2539 LINE MINIMIZER BRACKET: DX 0.000123967 0.000247935 DU -25.8707 74.464 DUDX -378942 -38660.2 638912 PRESSURE: 334 -7221.22 410.391 450.395 410.391 -7609.2 269.404 450.395 269.404 -7439.18 GPRESSURE: 334 -6990.92 481.548 271.147 526.464 -7249.88 387.562 459.028 334.233 -7075.86 ENERGY: 334 1167.8776 1177.5522 378.9729 0.0000 -36500.5294 2809.1438 0.0000 0.0000 0.0000 -30966.9829 0.0000 -30966.9829 -30966.9829 0.0000 -7423.1985 -7105.5534 104270.9078 -7423.1985 -7105.5534 LINE MINIMIZER BRACKET: DX 2.47935e-05 0.000223141 DU -0.11592 74.5799 DUDX -38660.2 29246.3 638912 PRESSURE: 335 -7219.82 415.667 448.106 415.667 -7609.55 271.775 448.106 271.775 -7430.59 GPRESSURE: 335 -6986.86 485.46 268.716 531.732 -7250.71 388.638 458.085 332.554 -7072.98 ENERGY: 335 1165.6049 1177.1879 379.0309 0.0000 -36498.2938 2809.3310 0.0000 0.0000 0.0000 -30967.1391 0.0000 -30967.1391 -30967.1391 0.0000 -7419.9849 -7103.5175 104270.9078 -7419.9849 -7103.5175 LINE MINIMIZER BRACKET: DX 1.41054e-05 1.06881e-05 DU -0.272164 0.156244 DUDX -38660.2 -21.718 29246.3 LINE MINIMIZER REDUCING GRADIENT FROM 693445 TO 693.445 PRESSURE: 336 -7205.39 350.699 456.579 350.699 -7550.9 269.968 456.579 269.968 -7427.42 GPRESSURE: 336 -7018.86 415.905 275.592 453.183 -7226.17 387.98 450.296 362.681 -7073.2 ENERGY: 336 1149.2981 1160.3253 378.3648 0.0000 -36524.0091 2803.7661 0.0000 0.0000 0.0000 -31032.2548 0.0000 -31032.2548 -31032.2548 0.0000 -7394.5706 -7106.0765 104270.9078 -7394.5706 -7106.0765 PRESSURE: 337 -7219 290.464 467.19 290.464 -7519.99 260.793 467.19 260.793 -7455.81 GPRESSURE: 337 -7051.9 349.104 281.788 378.296 -7204.12 387.198 444.066 391.038 -7076.81 ENERGY: 337 1156.9396 1155.9728 377.7299 0.0000 -36549.8941 2801.1773 0.0000 0.0000 0.0000 -31058.0745 0.0000 -31058.0745 -31058.0745 0.0000 -7398.2659 -7110.9405 104270.9078 -7398.2659 -7110.9405 PRESSURE: 338 -7330.01 183.69 493.912 183.69 -7542.53 222.646 493.912 222.646 -7608.2 GPRESSURE: 338 -7120.09 221.997 291.124 238.301 -7169.72 385.435 436.185 443.976 -7094.9 ENERGY: 338 1242.2505 1185.3361 376.5982 0.0000 -36602.1472 2804.5124 0.0000 0.0000 0.0000 -30993.4500 0.0000 -30993.4500 -30993.4500 0.0000 -7493.5787 -7128.2382 104270.9078 -7493.5787 -7128.2382 LINE MINIMIZER BRACKET: DX 0.000122483 0.000244965 DU -25.8197 64.6244 DUDX -370525 -51515.9 577672 PRESSURE: 339 -7225.07 278.969 469.546 278.969 -7517.16 258.123 469.546 258.123 -7465.29 GPRESSURE: 339 -7058.6 336.03 282.921 363.726 -7200.05 387.03 443.001 396.532 -7077.95 ENERGY: 339 1161.2998 1156.6158 377.6078 0.0000 -36555.0889 2801.0054 0.0000 0.0000 0.0000 -31058.5602 0.0000 -31058.5602 -31058.5602 0.0000 -7402.5067 -7112.2010 104270.9078 -7402.5067 -7112.2010 LINE MINIMIZER BRACKET: DX 2.44965e-05 0.000220469 DU -0.48571 65.1102 DUDX -51515.9 11881.1 577672 PRESSURE: 340 -7223.84 281.109 469.101 281.109 -7517.6 258.637 469.101 258.637 -7463.41 GPRESSURE: 340 -7057.33 338.473 282.713 366.446 -7200.8 387.055 443.197 395.5 -7077.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 1160.4116 1156.4567 377.6305 0.0000 -36554.1138 2801.0290 0.0000 0.0000 0.0000 -31058.5860 0.0000 -31058.5860 -31058.5860 0.0000 -7401.6165 -7111.9509 104270.9078 -7401.6165 -7111.9509 LINE MINIMIZER BRACKET: DX 1.99072e-05 4.58936e-06 DU -0.511576 0.0258658 DUDX -51515.9 13.3312 11881.1 LINE MINIMIZER REDUCING GRADIENT FROM 656060 TO 656.06 PRESSURE: 341 -7240.98 244.447 454.62 244.447 -7481.94 272.011 454.62 272.011 -7410.89 GPRESSURE: 341 -7082.57 275.254 265.813 301.362 -7187.22 385.629 421.494 416.945 -7053.71 ENERGY: 341 1143.3347 1141.6953 377.1035 0.0000 -36580.4930 2798.1192 0.0000 0.0000 0.0000 -31120.2405 0.0000 -31120.2405 -31120.2405 0.0000 -7377.9340 -7107.8340 104270.9078 -7377.9340 -7107.8340 PRESSURE: 342 -7289.81 213.892 442.019 213.892 -7474.43 280.82 442.019 280.82 -7385.32 GPRESSURE: 342 -7112.74 216.647 249.157 241.334 -7178.86 385.131 401.792 438.791 -7030.67 ENERGY: 342 1148.0830 1139.2434 376.6255 0.0000 -36607.0329 2797.6957 0.0000 0.0000 0.0000 -31145.3853 0.0000 -31145.3853 -31145.3853 0.0000 -7383.1843 -7107.4237 104270.9078 -7383.1843 -7107.4237 PRESSURE: 343 -7482.06 170.309 421.473 170.309 -7544.04 286.058 421.473 286.058 -7416.1 GPRESSURE: 343 -7187.45 112.376 216.478 135 -7178.42 386.947 368.523 484.491 -6988.39 ENERGY: 343 1221.6564 1171.3877 375.8396 0.0000 -36660.5481 2804.0199 0.0000 0.0000 0.0000 -31087.6445 0.0000 -31087.6445 -31087.6445 0.0000 -7480.7340 -7118.0866 104270.9078 -7480.7340 -7118.0866 LINE MINIMIZER BRACKET: DX 0.000122027 0.000244055 DU -25.1448 57.7408 DUDX -354931 -57517.7 529123 PRESSURE: 344 -7303.37 208.508 439.699 208.508 -7476.29 282.062 439.699 282.062 -7383.46 GPRESSURE: 344 -7119.36 205.471 245.847 229.915 -7177.82 385.14 398.09 443.224 -7026.2 ENERGY: 344 1151.6173 1140.2341 376.5364 0.0000 -36612.3574 2797.9017 0.0000 0.0000 0.0000 -31146.0679 0.0000 -31146.0679 -31146.0679 0.0000 -7387.7075 -7107.7915 104270.9078 -7387.7075 -7107.7915 LINE MINIMIZER BRACKET: DX 2.44055e-05 0.000219649 DU -0.682638 58.4234 DUDX -57517.7 1584.27 529123 PRESSURE: 345 -7301.95 209.035 439.931 209.035 -7476.05 281.941 439.931 281.941 -7383.6 GPRESSURE: 345 -7118.69 206.58 246.181 231.047 -7177.91 385.134 398.46 442.776 -7026.64 ENERGY: 345 1151.2254 1140.1128 376.5452 0.0000 -36611.8242 2797.8768 0.0000 0.0000 0.0000 -31146.0641 0.0000 -31146.0641 -31146.0641 0.0000 -7387.2008 -7107.7457 104270.9078 -7387.2008 -7107.7457 LINE MINIMIZER BRACKET: DX 2.44055e-06 0.000219649 DU -0.0037909 58.4234 DUDX -4320.82 1584.27 529123 PRESSURE: 346 -7303.01 208.642 439.757 208.642 -7476.23 282.032 439.757 282.032 -7383.49 GPRESSURE: 346 -7119.19 205.751 245.931 230.201 -7177.84 385.14 398.182 443.112 -7026.31 ENERGY: 346 1151.5175 1140.2030 376.5386 0.0000 -36612.2228 2797.8953 0.0000 0.0000 0.0000 -31146.0683 0.0000 -31146.0683 -31146.0683 0.0000 -7387.5782 -7107.7796 104270.9078 -7387.5782 -7107.7796 LINE MINIMIZER BRACKET: DX 1.82439e-06 6.1616e-07 DU -0.0041544 0.0003635 DUDX -4320.82 93.5559 1584.27 LINE MINIMIZER REDUCING GRADIENT FROM 599911 TO 599.911 PRESSURE: 347 -7353.73 208.103 404.773 208.103 -7470.75 310.647 404.773 310.647 -7309.77 GPRESSURE: 347 -7154.99 173.105 221.579 195.659 -7186.35 374.747 372.016 447.571 -6999.79 ENERGY: 347 1134.0801 1129.5460 376.1999 0.0000 -36638.9672 2796.2321 0.0000 0.0000 0.0000 -31202.9091 0.0000 -31202.9091 -31202.9091 0.0000 -7378.0837 -7113.7129 104270.9078 -7378.0837 -7113.7129 PRESSURE: 348 -7436.53 213.067 369.75 213.067 -7490.25 337.326 369.75 337.326 -7263.67 GPRESSURE: 348 -7197.36 144.663 197.453 164.99 -7199.18 365.455 346.316 453.745 -6975.18 ENERGY: 348 1137.7228 1130.2777 375.8998 0.0000 -36665.8764 2796.5411 0.0000 0.0000 0.0000 -31225.4351 0.0000 -31225.4351 -31225.4351 0.0000 -7396.8196 -7123.9082 104270.9078 -7396.8196 -7123.9082 PRESSURE: 349 -7697.84 238.333 298.588 238.333 -7604.38 385.281 298.588 385.281 -7255.94 GPRESSURE: 349 -7301.69 99.623 150.168 113.991 -7237.59 350.186 296.54 471.513 -6932.89 ENERGY: 349 1208.1908 1165.5501 375.4199 0.0000 -36720.2122 2802.9646 0.0000 0.0000 0.0000 -31168.0868 0.0000 -31168.0868 -31168.0868 0.0000 -7519.3871 -7157.3894 104270.9078 -7519.3871 -7157.3894 LINE MINIMIZER BRACKET: DX 0.000123461 0.000246922 DU -22.5259 57.3483 DUDX -321247 -43965.7 508239 PRESSURE: 350 -7456.95 214.689 362.712 214.689 -7497.18 342.444 362.712 342.444 -7257.82 GPRESSURE: 350 -7206.64 139.457 192.655 159.288 -7202.29 363.734 341.229 455.199 -6970.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 1140.9775 1131.7836 375.8446 0.0000 -36671.2824 2796.8362 0.0000 0.0000 0.0000 -31225.8404 0.0000 -31225.8404 -31225.8404 0.0000 -7403.9830 -7126.4857 104270.9078 -7403.9830 -7126.4857 LINE MINIMIZER BRACKET: DX 2.46922e-05 0.00022223 DU -0.40538 57.7537 DUDX -43965.7 11363.4 508239 PRESSURE: 351 -7452.67 214.34 364.154 214.34 -7495.68 341.407 364.154 341.407 -7258.93 GPRESSURE: 351 -7204.72 140.509 193.636 160.443 -7201.64 364.086 342.269 454.9 -6971.47 ENERGY: 351 1140.2433 1131.4389 375.8558 0.0000 -36670.1762 2796.7696 0.0000 0.0000 0.0000 -31225.8687 0.0000 -31225.8687 -31225.8687 0.0000 -7402.4257 -7125.9444 104270.9078 -7402.4257 -7125.9444 LINE MINIMIZER BRACKET: DX 1.96421e-05 5.05003e-06 DU -0.433598 0.0282186 DUDX -43965.7 50.3649 11363.4 LINE MINIMIZER REDUCING GRADIENT FROM 528790 TO 528.79 PRESSURE: 352 -7508.35 232.925 317.726 232.925 -7495.59 375.918 317.726 375.918 -7205.64 GPRESSURE: 352 -7251.95 137.66 176.797 152.665 -7217.92 343.758 316.734 443.223 -6970.55 ENERGY: 352 1125.7237 1122.4801 375.6576 0.0000 -36696.5947 2795.5793 0.0000 0.0000 0.0000 -31277.1540 0.0000 -31277.1540 -31277.1540 0.0000 -7403.1933 -7146.8035 104270.9078 -7403.1933 -7146.8035 PRESSURE: 353 -7589.74 254.665 269.378 254.665 -7517.45 408.425 269.378 408.425 -7179.05 GPRESSURE: 353 -7301.94 136.197 158.4 146.739 -7236.94 324.016 289.543 432.986 -6972.2 ENERGY: 353 1131.5117 1122.9721 375.4800 0.0000 -36723.1904 2796.2732 0.0000 0.0000 0.0000 -31296.9534 0.0000 -31296.9534 -31296.9534 0.0000 -7428.7459 -7170.3596 104270.9078 -7428.7459 -7170.3596 PRESSURE: 354 -7830.59 306.741 167.215 306.741 -7627.25 467.554 167.215 467.554 -7207.51 GPRESSURE: 354 -7412.68 138.264 118.759 139.959 -7282.83 286.515 231.782 416.226 -6985.16 ENERGY: 354 1204.5537 1152.1207 375.1923 0.0000 -36776.8973 2802.9957 0.0000 0.0000 0.0000 -31242.0349 0.0000 -31242.0349 -31242.0349 0.0000 -7555.1154 -7226.8883 104270.9078 -7555.1154 -7226.8883 LINE MINIMIZER BRACKET: DX 0.000126782 0.000253564 DU -19.7994 54.9186 DUDX -280273 -31984.2 465591 PRESSURE: 355 -7609.13 259.372 259.488 259.372 -7524.46 414.69 259.488 414.69 -7176.97 GPRESSURE: 355 -7312.33 136.089 154.578 145.764 -7241.07 320.145 283.945 431.099 -6972.88 ENERGY: 355 1135.1170 1124.2007 375.4471 0.0000 -36728.5300 2796.6299 0.0000 0.0000 0.0000 -31297.1353 0.0000 -31297.1353 -31297.1353 0.0000 -7436.8522 -7175.4273 104270.9078 -7436.8522 -7175.4273 LINE MINIMIZER BRACKET: DX 2.53564e-05 0.000228208 DU -0.181865 55.1004 DUDX -31984.2 17684 465591 PRESSURE: 356 -7602.11 257.682 263.018 257.682 -7521.87 412.471 263.018 412.471 -7177.59 GPRESSURE: 356 -7308.62 136.117 155.946 146.1 -7239.59 321.519 285.946 431.764 -6972.63 ENERGY: 356 1133.7408 1123.7206 375.4587 0.0000 -36726.6305 2796.4948 0.0000 0.0000 0.0000 -31297.2156 0.0000 -31297.2156 -31297.2156 0.0000 -7433.8569 -7173.6135 104270.9078 -7433.8569 -7173.6135 LINE MINIMIZER BRACKET: DX 1.63365e-05 9.0199e-06 DU -0.262204 0.0803384 DUDX -31984.2 14.7253 17684 LINE MINIMIZER REDUCING GRADIENT FROM 485215 TO 485.215 PRESSURE: 357 -7632.09 268.162 220.15 268.162 -7504.35 438.807 220.15 438.807 -7161.1 GPRESSURE: 357 -7359.44 145.854 154.179 148.819 -7245.44 301.28 264.697 413.85 -7006.14 ENERGY: 357 1123.7544 1112.5054 375.3292 0.0000 -36752.7036 2796.0788 0.0000 0.0000 0.0000 -31345.0359 0.0000 -31345.0359 -31345.0359 0.0000 -7432.5151 -7203.6724 104270.9078 -7432.5151 -7203.6724 PRESSURE: 358 -7683.29 279.207 175.554 279.207 -7508.64 462.071 175.554 462.071 -7167.17 GPRESSURE: 358 -7411.57 155.759 150.589 152.023 -7253.9 282.12 241.832 396.701 -7041.81 ENERGY: 358 1131.9511 1109.4759 375.2133 0.0000 -36778.9211 2797.3538 0.0000 0.0000 0.0000 -31364.9270 0.0000 -31364.9270 -31364.9270 0.0000 -7453.0330 -7235.7636 104270.9078 -7453.0330 -7235.7636 PRESSURE: 359 -7851.11 302.731 81.6424 302.731 -7582.63 499.863 81.6424 499.863 -7248.1 GPRESSURE: 359 -7522.5 177.542 139.262 160.168 -7278.35 247.029 192.55 364.328 -7121.51 ENERGY: 359 1203.4516 1128.1899 375.0150 0.0000 -36831.7994 2804.6814 0.0000 0.0000 0.0000 -31320.4615 0.0000 -31320.4615 -31320.4615 0.0000 -7560.6130 -7307.4525 104270.9078 -7560.6130 -7307.4525 LINE MINIMIZER BRACKET: DX 0.000127279 0.000254559 DU -19.8912 44.4656 DUDX -266091 -46339.2 396569 PRESSURE: 360 -7696.76 281.604 165.995 281.604 -7512.31 466.566 165.995 466.566 -7171.33 GPRESSURE: 360 -7422.74 157.909 149.638 152.78 -7256 278.235 236.865 393.188 -7049.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 1135.9874 1109.8843 375.1905 0.0000 -36784.4362 2797.8273 0.0000 0.0000 0.0000 -31365.5467 0.0000 -31365.5467 -31365.5467 0.0000 -7460.1319 -7242.7865 104270.9078 -7460.1319 -7242.7865 LINE MINIMIZER BRACKET: DX 2.6686e-05 0.000227873 DU -0.619666 45.0852 DUDX -46339.2 -148.101 396569 LINE MINIMIZER REDUCING GRADIENT FROM 483544 TO 483.544 PRESSURE: 361 -7704.41 266.201 138.994 266.201 -7474.57 477.606 138.994 477.606 -7182.63 GPRESSURE: 361 -7478.88 166.553 163.53 151.24 -7243.31 271.208 222.391 381.537 -7105.32 ENERGY: 361 1128.4100 1096.6373 375.0916 0.0000 -36810.6797 2798.2887 0.0000 0.0000 0.0000 -31412.2520 0.0000 -31412.2520 -31412.2520 0.0000 -7453.8689 -7275.8361 104270.9078 -7453.8689 -7275.8361 PRESSURE: 362 -7734.27 249.853 109.696 249.853 -7458.16 485.042 109.696 485.042 -7212.94 GPRESSURE: 362 -7537.51 175.477 175.075 149.818 -7232.48 265.437 206.11 370.233 -7162.31 ENERGY: 362 1136.8638 1091.6490 375.0149 0.0000 -36837.0432 2800.3270 0.0000 0.0000 0.0000 -31433.1884 0.0000 -31433.1884 -31433.1884 0.0000 -7468.4539 -7310.7678 104270.9078 -7468.4539 -7310.7678 PRESSURE: 363 -7862.06 214.234 44.1067 214.234 -7489.19 489.715 44.1067 489.715 -7330.76 GPRESSURE: 363 -7663.75 195.468 191.614 147.786 -7216.15 257.445 168.53 348.768 -7280.97 ENERGY: 363 1202.4206 1106.6158 374.9195 0.0000 -36890.1510 2809.0226 0.0000 0.0000 0.0000 -31397.1726 0.0000 -31397.1726 -31397.1726 0.0000 -7560.6692 -7386.9575 104270.9078 -7560.6692 -7386.9575 LINE MINIMIZER BRACKET: DX 0.000123149 0.000246297 DU -20.9364 36.0157 DUDX -274825 -65074.4 358478 PRESSURE: 364 -7747.99 244.622 100.205 244.622 -7457.42 486.627 100.205 486.627 -7226.11 GPRESSURE: 364 -7556.13 178.33 178.178 149.421 -7229.55 263.9 200.749 366.821 -7180.15 ENERGY: 364 1142.7162 1091.7840 374.9954 0.0000 -36845.1885 2801.2662 0.0000 0.0000 0.0000 -31434.4267 0.0000 -31434.4267 -31434.4267 0.0000 -7477.1748 -7321.9436 104270.9078 -7477.1748 -7321.9436 LINE MINIMIZER BRACKET: DX 3.79257e-05 0.000208371 DU -1.23834 37.2541 DUDX -65074.4 -234.018 358478 LINE MINIMIZER REDUCING GRADIENT FROM 490023 TO 490.023 PRESSURE: 365 -7762.27 204.504 89.8844 204.504 -7404.88 482.735 89.8844 482.735 -7248.19 GPRESSURE: 365 -7621.1 179.578 198.247 137.517 -7197.72 272.201 189.701 367.419 -7234.41 ENERGY: 365 1133.9007 1079.8556 374.9397 0.0000 -36871.6254 2802.7200 0.0000 0.0000 0.0000 -31480.2093 0.0000 -31480.2093 -31480.2093 0.0000 -7471.7814 -7351.0767 104270.9078 -7471.7814 -7351.0767 PRESSURE: 366 -7802.19 163.861 76.182 163.861 -7371.43 474.959 76.182 474.959 -7288.72 GPRESSURE: 366 -7690.82 181.8 215.733 125.984 -7166.47 280.638 176.411 367.413 -7290.03 ENERGY: 366 1140.2109 1076.4629 374.9284 0.0000 -36898.2036 2805.6717 0.0000 0.0000 0.0000 -31500.9296 0.0000 -31500.9296 -31500.9296 0.0000 -7487.4455 -7382.4385 104270.9078 -7487.4455 -7382.4385 PRESSURE: 367 -7959.78 81.2284 38.1746 81.2284 -7361.6 448.313 38.1746 448.313 -7425.07 GPRESSURE: 367 -7845.12 190.585 243.165 104.786 -7105.29 297.807 143.154 365.772 -7405.8 ENERGY: 367 1198.7826 1095.1961 375.0289 0.0000 -36951.7881 2816.0433 0.0000 0.0000 0.0000 -31466.7371 0.0000 -31466.7371 -31466.7371 0.0000 -7582.1507 -7452.0727 104270.9078 -7582.1507 -7452.0727 LINE MINIMIZER BRACKET: DX 0.000118965 0.00023793 DU -20.7203 34.1925 DUDX -279654 -68560.1 356939 PRESSURE: 368 -7820.6 150.649 71.0041 150.649 -7364.7 471.648 71.0041 471.648 -7305.76 GPRESSURE: 368 -7714.39 182.802 220.828 122.392 -7156.48 283.395 171.633 367.298 -7308.31 ENERGY: 368 1145.5024 1077.1885 374.9337 0.0000 -36906.8189 2806.9425 0.0000 0.0000 0.0000 -31502.2518 0.0000 -31502.2518 -31502.2518 0.0000 -7497.0185 -7393.0609 104270.9078 -7497.0185 -7393.0609 LINE MINIMIZER BRACKET: DX 3.84242e-05 0.000199506 DU -1.32216 35.5147 DUDX -68560.1 -178.348 356939 LINE MINIMIZER REDUCING GRADIENT FROM 475397 TO 475.397 PRESSURE: 369 -7864.58 107.307 71.1572 107.307 -7308.95 457.762 71.1572 457.762 -7328.02 GPRESSURE: 369 -7783.25 177.33 234.268 103.626 -7116.63 295.565 158.902 375.329 -7340.9 ENERGY: 369 1134.5021 1068.3572 374.9258 0.0000 -36932.9943 2809.2028 0.0000 0.0000 0.0000 -31546.0064 0.0000 -31546.0064 -31546.0064 0.0000 -7500.5162 -7413.5949 104270.9078 -7500.5162 -7413.5949 PRESSURE: 370 -7933.67 65.3573 68.7582 65.3573 -7271.34 439.995 68.7582 439.995 -7369.88 GPRESSURE: 370 -7857 173.125 245.918 85.5021 -7077.76 307.082 144.507 382.193 -7375.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 1138.6522 1067.5418 374.9667 0.0000 -36959.3109 2812.7936 0.0000 0.0000 0.0000 -31565.3566 0.0000 -31565.3566 -31565.3566 0.0000 -7524.9642 -7436.8047 104270.9078 -7524.9642 -7436.8047 PRESSURE: 371 -8147.94 -14.3701 55.5886 -14.3701 -7250.5 393.466 55.5886 393.466 -7513.06 GPRESSURE: 371 -8019.91 169.359 263.853 51.6648 -7002.81 328.225 110.662 392.664 -7452.26 ENERGY: 371 1192.9315 1089.7576 375.1776 0.0000 -37012.4307 2823.9543 0.0000 0.0000 0.0000 -31530.6097 0.0000 -31530.6097 -31530.6097 0.0000 -7637.1682 -7491.6586 104270.9078 -7637.1682 -7491.6586 LINE MINIMIZER BRACKET: DX 0.000117625 0.00023525 DU -19.3502 34.7468 DUDX -268286 -60713.4 356716 PRESSURE: 372 -7958.56 53.3936 67.5492 53.3936 -7263.79 434.121 67.5492 434.121 -7385.81 GPRESSURE: 372 -7879.45 172.163 248.972 80.3579 -7066.61 310.325 139.994 383.991 -7386.23 ENERGY: 372 1142.7279 1068.8058 374.9871 0.0000 -36967.0082 2814.0886 0.0000 0.0000 0.0000 -31566.3987 0.0000 -31566.3987 -31566.3987 0.0000 -7536.0545 -7444.0961 104270.9078 -7536.0545 -7444.0961 LINE MINIMIZER BRACKET: DX 3.42654e-05 0.000200985 DU -1.04211 35.789 DUDX -60713.4 -125.421 356716 LINE MINIMIZER REDUCING GRADIENT FROM 449748 TO 449.748 PRESSURE: 373 -8023.07 30.957 72.5197 30.957 -7225.2 417.646 72.5197 417.646 -7407.92 GPRESSURE: 373 -7935.59 163.737 247.56 62.5785 -7039.48 315.079 123.62 391.737 -7391.74 ENERGY: 373 1131.7942 1061.3967 374.9435 0.0000 -36992.7728 2816.8604 0.0000 0.0000 0.0000 -31607.7781 0.0000 -31607.7781 -31607.7781 0.0000 -7552.0658 -7455.6041 104270.9078 -7552.0658 -7455.6041 PRESSURE: 374 -8108.61 10.6155 77.1737 10.6155 -7206.57 398.12 77.1737 398.12 -7450.25 GPRESSURE: 374 -7994.79 155.847 245.31 45.115 -7015.2 320.213 106.614 399.429 -7399.8 ENERGY: 374 1135.7892 1061.0288 374.9267 0.0000 -37018.6936 2820.7839 0.0000 0.0000 0.0000 -31626.1650 0.0000 -31626.1650 -31626.1650 0.0000 -7588.4766 -7469.9296 104270.9078 -7588.4766 -7469.9296 PRESSURE: 375 -8342.77 -23.944 84.843 -23.944 -7228.98 350.333 84.843 350.333 -7596.4 GPRESSURE: 375 -8122.91 142.273 238.366 11.5364 -6974.93 331.527 70.6128 414.789 -7423.64 ENERGY: 375 1188.9976 1081.3544 374.9487 0.0000 -37071.0135 2832.0600 0.0000 0.0000 0.0000 -31593.6529 0.0000 -31593.6529 -31593.6529 0.0000 -7722.7178 -7507.1612 104270.9078 -7722.7178 -7507.1612 LINE MINIMIZER BRACKET: DX 0.000117513 0.000235025 DU -18.3869 32.5122 DUDX -254390 -58477.6 335667 PRESSURE: 376 -8138.07 4.97734 78.4635 4.97734 -7204.87 391.739 78.4635 391.739 -7466.76 GPRESSURE: 376 -8012.99 153.635 244.477 40.0083 -7008.52 321.8 101.428 401.704 -7402.69 ENERGY: 376 1139.8678 1062.2745 374.9259 0.0000 -37026.4250 2822.1702 0.0000 0.0000 0.0000 -31627.1865 0.0000 -31627.1865 -31627.1865 0.0000 -7603.2321 -7474.7321 104270.9078 -7603.2321 -7474.7321 LINE MINIMIZER BRACKET: DX 3.49158e-05 0.00020011 DU -1.02151 33.5337 DUDX -58477.6 -135.222 335667 LINE MINIMIZER REDUCING GRADIENT FROM 435848 TO 435.848 PRESSURE: 377 -8197.48 8.51188 83.0165 8.51188 -7197.43 379.59 83.0165 379.59 -7494.66 GPRESSURE: 377 -8043.83 145.926 227.814 28.7492 -7007.03 317.899 82.1346 406.55 -7391.19 ENERGY: 377 1130.7845 1054.2750 374.7357 0.0000 -37052.2965 2825.4871 0.0000 0.0000 0.0000 -31667.0142 0.0000 -31667.0142 -31667.0142 0.0000 -7629.8556 -7480.6824 104270.9078 -7629.8556 -7480.6824 PRESSURE: 378 -8275.4 13.1656 88.692 13.1656 -7210.94 365.381 88.692 365.381 -7542.84 GPRESSURE: 378 -8076.87 138.28 210.839 17.6444 -7008.99 315.49 62.6545 412.709 -7382.12 ENERGY: 378 1135.7635 1052.8347 374.5492 0.0000 -37078.3258 2829.8216 0.0000 0.0000 0.0000 -31685.3567 0.0000 -31685.3567 -31685.3567 0.0000 -7676.3932 -7489.3251 104270.9078 -7676.3932 -7489.3251 PRESSURE: 379 -8486.53 25.4912 102.873 25.4912 -7300.76 331.102 102.873 331.102 -7701.24 GPRESSURE: 379 -8150.15 123.641 176.24 -3.9059 -7023.17 315.231 23.0698 429.264 -7371.21 ENERGY: 379 1188.4080 1069.7189 374.1723 0.0000 -37130.8688 2841.4954 0.0000 0.0000 0.0000 -31657.0742 0.0000 -31657.0742 -31657.0742 0.0000 -7829.5110 -7514.8470 104270.9078 -7829.5110 -7514.8470 LINE MINIMIZER BRACKET: DX 0.000115943 0.000231885 DU -18.3425 28.2825 DUDX -251034 -65246.8 310024 PRESSURE: 380 -8306.91 15.05 90.9212 15.05 -7220.59 359.943 90.9212 359.943 -7564.46 GPRESSURE: 380 -8088.95 135.668 204.873 13.8343 -7010.5 314.989 55.8286 415.164 -7379.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 1140.8246 1053.8786 374.4843 0.0000 -37087.4380 2831.5688 0.0000 0.0000 0.0000 -31686.6817 0.0000 -31686.6817 -31686.6817 0.0000 -7697.3210 -7492.9925 104270.9078 -7697.3210 -7492.9925 LINE MINIMIZER BRACKET: DX 4.04076e-05 0.000191478 DU -1.32501 29.6075 DUDX -65246.8 -230.455 310024 LINE MINIMIZER REDUCING GRADIENT FROM 434546 TO 434.546 PRESSURE: 381 -8343.4 31.7902 89.1202 31.7902 -7235.44 355.141 89.1202 355.141 -7605.23 GPRESSURE: 381 -8097.86 131.902 179.986 10.7943 -7029.84 306.604 35.9825 417.83 -7370.51 ENERGY: 381 1133.3628 1045.3352 374.1051 0.0000 -37113.8703 2835.5320 0.0000 0.0000 0.0000 -31725.5351 0.0000 -31725.5351 -31725.5351 0.0000 -7728.0228 -7499.4058 104270.9078 -7728.0228 -7499.4058 PRESSURE: 382 -8398.8 48.9021 88.5273 48.9021 -7269.97 348.514 88.5273 348.514 -7667.06 GPRESSURE: 382 -8109.86 128.549 155.003 8.223 -7052.19 299.346 15.9036 421.93 -7364.1 ENERGY: 382 1139.3774 1043.2722 373.7308 0.0000 -37140.4771 2840.4074 0.0000 0.0000 0.0000 -31743.6894 0.0000 -31743.6894 -31743.6894 0.0000 -7778.6079 -7508.7159 104270.9078 -7778.6079 -7508.7159 PRESSURE: 383 -8565.85 83.9744 90.405 83.9744 -7397.97 329.842 90.405 329.842 -7855.59 GPRESSURE: 383 -8143.53 123.498 105.017 4.52786 -7105.75 288.405 -24.9341 434.618 -7359.27 ENERGY: 383 1192.6111 1058.7160 373.0181 0.0000 -37194.2344 2852.8531 0.0000 0.0000 0.0000 -31717.0361 0.0000 -31717.0361 -31717.0361 0.0000 -7939.8000 -7536.1850 104270.9078 -7939.8000 -7536.1850 LINE MINIMIZER BRACKET: DX 0.000113079 0.000226159 DU -18.1543 26.6532 DUDX -252373 -68442.1 305668 PRESSURE: 384 -8423.89 55.2606 88.5742 55.2606 -7287.61 345.613 88.5742 345.613 -7695.18 GPRESSURE: 384 -8115.08 127.433 145.802 7.39172 -7061.17 296.961 8.4543 423.798 -7362.43 ENERGY: 384 1145.0085 1044.1488 373.5953 0.0000 -37150.3018 2842.4252 0.0000 0.0000 0.0000 -31745.1239 0.0000 -31745.1239 -31745.1239 0.0000 -7802.2281 -7512.8955 104270.9078 -7802.2281 -7512.8955 LINE MINIMIZER BRACKET: DX 4.15439e-05 0.000184615 DU -1.43454 28.0878 DUDX -68442.1 -373.849 305668 LINE MINIMIZER REDUCING GRADIENT FROM 430052 TO 430.052 PRESSURE: 385 -8430.85 69.1697 76.8531 69.1697 -7298.85 346.586 76.8531 346.586 -7748.99 GPRESSURE: 385 -8115.13 128.16 123.651 9.98846 -7086.47 288.949 -7.8296 425.633 -7375.08 ENERGY: 385 1138.8709 1035.4176 373.0838 0.0000 -37177.0148 2846.8545 0.0000 0.0000 0.0000 -31782.7880 0.0000 -31782.7880 -31782.7880 0.0000 -7826.2288 -7525.5620 104270.9078 -7826.2288 -7525.5620 PRESSURE: 386 -8457.37 84.3063 66.1603 84.3063 -7327.51 345.443 66.1603 345.443 -7824.34 GPRESSURE: 386 -8118.9 130.026 101.573 13.4857 -7114.35 281.152 -24.2144 428.174 -7390.49 ENERGY: 386 1146.1565 1032.8112 372.5967 0.0000 -37203.9109 2852.1374 0.0000 0.0000 0.0000 -31800.2091 0.0000 -31800.2091 -31800.2091 0.0000 -7869.7378 -7541.2447 104270.9078 -7869.7378 -7541.2447 PRESSURE: 387 -8568.28 118.141 47.1872 118.141 -7437.23 336.7 47.1872 336.7 -8041.04 GPRESSURE: 387 -8137.72 137.454 57.7062 23.0728 -7177.65 266.627 -57.1575 435.347 -7429.66 ENERGY: 387 1201.7253 1046.0711 371.7351 0.0000 -37258.2582 2865.2508 0.0000 0.0000 0.0000 -31773.4758 0.0000 -31773.4758 -31773.4758 0.0000 -8015.5150 -7581.6770 104270.9078 -8015.5150 -7581.6770 LINE MINIMIZER BRACKET: DX 0.000110963 0.000221927 DU -17.4211 26.7333 DUDX -248494 -65161.3 307553 PRESSURE: 388 -8471.25 89.9142 62.6122 89.9142 -7341.71 344.528 62.6122 344.528 -7855.93 GPRESSURE: 388 -8121.08 130.976 93.8353 14.9298 -7124.75 278.479 -29.9951 429.228 -7396.52 ENERGY: 388 1151.9290 1033.3542 372.4332 0.0000 -37213.3930 2854.1934 0.0000 0.0000 0.0000 -31801.4831 0.0000 -31801.4831 -31801.4831 0.0000 -7889.6328 -7547.4514 104270.9078 -7889.6328 -7547.4514 LINE MINIMIZER BRACKET: DX 3.8953e-05 0.000182974 DU -1.27398 28.0073 DUDX -65161.3 -344.262 307553 LINE MINIMIZER REDUCING GRADIENT FROM 427151 TO 427.151 PRESSURE: 389 -8451.92 93.1179 44.3131 93.1179 -7330.61 348.756 44.3131 348.756 -7910.5 GPRESSURE: 389 -8122.2 132.545 82.935 17.4347 -7143.35 277.522 -38.4748 433.532 -7437.15 ENERGY: 389 1147.2032 1023.6486 371.8622 0.0000 -37239.9629 2858.9083 0.0000 0.0000 0.0000 -31838.3405 0.0000 -31838.3405 -31838.3405 0.0000 -7897.6765 -7567.5671 104270.9078 -7897.6765 -7567.5671 PRESSURE: 390 -8452.24 98.9413 27.3213 98.9413 -7335.6 351.252 27.3213 351.252 -7985.31 GPRESSURE: 390 -8126.78 135.773 72.2285 21.0779 -7164.28 277.107 -46.7534 438.392 -7479.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 1155.3762 1019.5442 371.3213 0.0000 -37266.6924 2864.4863 0.0000 0.0000 0.0000 -31855.9644 0.0000 -31855.9644 -31855.9644 0.0000 -7924.3806 -7590.2974 104270.9078 -7924.3806 -7590.2974 PRESSURE: 391 -8511.07 118.513 -3.42337 118.513 -7394.27 350.909 -3.42337 350.909 -8196.2 GPRESSURE: 391 -8146.52 147.353 51.4557 31.795 -7213.01 278.57 -62.5194 449.659 -7571.2 ENERGY: 391 1210.6392 1028.2178 370.3634 0.0000 -37320.6343 2878.2282 0.0000 0.0000 0.0000 -31833.1857 0.0000 -31833.1857 -31833.1857 0.0000 -8033.8469 -7643.5750 104270.9078 -8033.8469 -7643.5750 LINE MINIMIZER BRACKET: DX 0.000108738 0.000217475 DU -17.6239 22.7787 DUDX -250580 -73409.3 283554 PRESSURE: 392 -8458.03 102.108 20.6633 102.108 -7342.33 351.752 20.6633 351.752 -8022.05 GPRESSURE: 392 -8129.67 137.598 67.8807 22.9089 -7173.56 277.117 -50.0944 440.534 -7498 ENERGY: 392 1162.5067 1019.4884 371.1091 0.0000 -37277.7503 2867.0352 0.0000 0.0000 0.0000 -31857.6110 0.0000 -31857.6110 -31857.6110 0.0000 -7940.8033 -7600.4094 104270.9078 -7940.8033 -7600.4094 LINE MINIMIZER BRACKET: DX 4.48067e-05 0.000172669 DU -1.64659 24.4253 DUDX -73409.3 -178.128 283554 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 442954 TO 442.954 PRESSURE: 393 -8205.22 17.0044 10.2408 17.0044 -7099.26 382.754 10.2408 382.754 -7753.48 GPRESSURE: 393 -8122.46 97.3217 123.964 -12.9916 -7104.39 336.608 -11.886 467.532 -7581.16 ENERGY: 393 1075.2359 964.4758 370.5835 0.0000 -37276.0162 2860.0253 0.0000 0.0000 0.0000 -32005.6957 0.0000 -32005.6957 -32005.6957 0.0000 -7685.9894 -7602.6726 104270.9078 -7685.9894 -7602.6726 PRESSURE: 394 -8033.25 -74.2261 -7.40485 -74.2261 -6928.06 403.178 -7.40485 403.178 -7582.81 GPRESSURE: 394 -8149.13 55.8337 174.925 -50.1528 -7061.28 394.243 20.7391 491.342 -7699.46 ENERGY: 394 1110.3885 941.8330 370.1842 0.0000 -37274.2715 2854.8583 0.0000 0.0000 0.0000 -31997.0074 0.0000 -31997.0074 -31997.0074 0.0000 -7514.7078 -7636.6260 104270.9078 -7514.7078 -7636.6260 LINE MINIMIZER BRACKET: DX 0.000512 0.000512 DU -148.085 8.68829 DUDX -442954 -135804 169410 PRESSURE: 395 -8118.79 -22.8508 3.22499 -22.8508 -7014.33 393.135 3.22499 393.135 -7665.56 GPRESSURE: 395 -8130.09 78.9967 147.221 -29.3598 -7082.02 362.448 3.28112 478.51 -7629.42 ENERGY: 395 1075.8276 950.3884 370.3905 0.0000 -37275.2446 2857.5066 0.0000 0.0000 0.0000 -32021.1316 0.0000 -32021.1316 -32021.1316 0.0000 -7599.5624 -7613.8416 104270.9078 -7599.5624 -7613.8416 LINE MINIMIZER BRACKET: DX 0.000227565 0.000284435 DU -15.4359 24.1242 DUDX -135804 102.273 169410 LINE MINIMIZER REDUCING GRADIENT FROM 142764 TO 142.764 PRESSURE: 396 -8102.38 -12.54 9.96264 -12.54 -7035.2 403.659 9.96264 403.659 -7645.89 GPRESSURE: 396 -8108.82 78.0455 142.263 -21.2428 -7090.73 361.82 6.74816 478.154 -7620.72 ENERGY: 396 1069.2428 938.4527 370.1251 0.0000 -37279.0411 2855.6347 0.0000 0.0000 0.0000 -32045.5858 0.0000 -32045.5858 -32045.5858 0.0000 -7594.4906 -7606.7580 104270.9078 -7594.4906 -7606.7580 PRESSURE: 397 -8088.78 -1.74927 16.7317 -1.74927 -7057.82 413.91 16.7317 413.91 -7628.27 GPRESSURE: 397 -8088.59 77.3587 137.3 -12.8566 -7099.64 361.349 10.0728 477.9 -7612.42 ENERGY: 397 1064.4411 927.8134 369.8682 0.0000 -37282.8308 2853.8842 0.0000 0.0000 0.0000 -32066.8238 0.0000 -32066.8238 -32066.8238 0.0000 -7591.6234 -7600.2140 104270.9078 -7591.6234 -7600.2140 PRESSURE: 398 -8070 21.3002 30.4523 21.3002 -7108.43 433.533 30.4523 433.533 -7599.16 GPRESSURE: 398 -8051.23 76.7515 127.393 4.67946 -7118.09 360.836 16.3202 477.666 -7596.99 ENERGY: 398 1060.2083 910.4388 369.3801 0.0000 -37290.3913 2850.7404 0.0000 0.0000 0.0000 -32099.6237 0.0000 -32099.6237 -32099.6237 0.0000 -7592.5318 -7588.7681 104270.9078 -7592.5318 -7588.7681 PRESSURE: 399 -8066.17 73.647 59.0092 73.647 -7231.17 469.198 59.0092 469.198 -7565.83 GPRESSURE: 399 -7988.92 78.6024 107.67 42.7511 -7157.7 361.522 27.1667 478.346 -7570.96 ENERGY: 399 1073.4387 891.3623 368.5109 0.0000 -37305.4330 2845.8396 0.0000 0.0000 0.0000 -32126.2814 0.0000 -32126.2814 -32126.2814 0.0000 -7621.0564 -7572.5269 104270.9078 -7621.0564 -7572.5269 PRESSURE: 400 -8194.57 204.999 123.646 204.999 -7564.24 525.725 123.646 525.725 -7600.05 GPRESSURE: 400 -7913.85 94.0665 68.9491 129.842 -7249.65 369.395 42.2802 484.514 -7538.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 1189.2307 915.8097 367.2442 0.0000 -37335.2503 2841.3653 0.0000 0.0000 0.0000 -32021.6004 0.0000 -32021.6004 -32021.6004 0.0000 -7786.2885 -7567.3799 104270.9078 -7786.2885 -7567.3799 LINE MINIMIZER BRACKET: DX 0.00073013 0.00146026 DU -26.6577 104.681 DUDX -72133.2 -762.753 144838 PRESSURE: 401 -8070.82 85.148 64.9598 85.148 -7259.22 475.744 64.9598 475.744 -7563.18 GPRESSURE: 401 -7978.45 79.4471 103.745 50.8174 -7166.12 361.925 29.0702 478.668 -7566.55 ENERGY: 401 1079.5985 890.0576 368.3550 0.0000 -37308.4325 2845.0762 0.0000 0.0000 0.0000 -32125.3452 0.0000 -32125.3452 -32125.3452 0.0000 -7631.0750 -7570.3726 104270.9078 -7631.0750 -7570.3726 LINE MINIMIZER BRACKET: DX 0.00073013 0.000146026 DU -26.6577 0.936206 DUDX -72133.2 -762.753 13615.8 PRESSURE: 402 -8066.56 74.785 59.6009 74.785 -7233.93 469.861 59.6009 469.861 -7565.5 GPRESSURE: 402 -7987.85 78.6837 107.278 43.5548 -7158.54 361.558 27.3615 478.374 -7570.51 ENERGY: 402 1074.0015 891.1942 368.4950 0.0000 -37305.7335 2845.7601 0.0000 0.0000 0.0000 -32126.2827 0.0000 -32126.2827 -32126.2827 0.0000 -7621.9956 -7572.2974 104270.9078 -7621.9956 -7572.2974 LINE MINIMIZER BRACKET: DX 1.46026e-05 0.000131423 DU -0.00125841 0.937464 DUDX -762.753 673.434 13615.8 LINE MINIMIZER REDUCING GRADIENT FROM 134482 TO 134.482 PRESSURE: 403 -8000.7 70.6204 98.4439 70.6204 -7246.47 438.467 98.4439 438.467 -7592.86 GPRESSURE: 403 -7950.24 68.4853 121.196 57.8372 -7185.84 344.458 69.7513 455.345 -7587.07 ENERGY: 403 1057.0528 875.6752 367.9285 0.0000 -37322.5220 2842.5462 0.0000 0.0000 0.0000 -32179.3192 0.0000 -32179.3192 -32179.3192 0.0000 -7613.3414 -7574.3857 104270.9078 -7613.3414 -7574.3857 PRESSURE: 404 -7958.93 65.5141 135.133 65.5141 -7279.76 403.429 135.133 403.429 -7643.02 GPRESSURE: 404 -7917.22 58.2551 134.301 71.2512 -7216.1 327.117 109.822 432.15 -7607.7 ENERGY: 404 1058.7757 869.7053 367.4196 0.0000 -37339.3375 2840.5455 0.0000 0.0000 0.0000 -32202.8914 0.0000 -32202.8914 -32202.8914 0.0000 -7627.2342 -7580.3411 104270.9078 -7627.2342 -7580.3411 PRESSURE: 405 -7949.57 52.5358 201.998 52.5358 -7409.31 322.441 201.998 322.441 -7810.21 GPRESSURE: 405 -7865.52 37.1546 158.03 95.2292 -7285.77 291.741 183.538 384.757 -7661.68 ENERGY: 405 1117.8139 887.5955 366.6714 0.0000 -37373.0434 2840.0192 0.0000 0.0000 0.0000 -32160.9433 0.0000 -32160.9433 -32160.9433 0.0000 -7723.0328 -7604.3247 104270.9078 -7723.0328 -7604.3247 LINE MINIMIZER BRACKET: DX 0.000503611 0.00100722 DU -23.5722 41.9481 DUDX -76100 -17450.7 101034 PRESSURE: 406 -7951.29 63.8303 145.55 63.8303 -7293.6 392.372 145.55 392.372 -7662.15 GPRESSURE: 406 -7908.4 55.2156 138.024 75.0384 -7225.62 321.946 121.234 425.238 -7614.6 ENERGY: 406 1062.8336 869.8160 367.2842 0.0000 -37344.3109 2840.1798 0.0000 0.0000 0.0000 -32204.1973 0.0000 -32204.1973 -32204.1973 0.0000 -7635.6774 -7582.8741 104270.9078 -7635.6774 -7582.8741 LINE MINIMIZER BRACKET: DX 0.000148708 0.000858514 DU -1.30595 43.254 DUDX -17450.7 -62.97 101034 LINE MINIMIZER REDUCING GRADIENT FROM 83676.5 TO 83.6765 PRESSURE: 407 -7874.44 85.5489 170.093 85.5489 -7314.18 386.499 170.093 386.499 -7646.91 GPRESSURE: 407 -7842.83 85.7718 168.462 97.9072 -7246.49 328.356 152.288 435.433 -7597.8 ENERGY: 407 1053.9477 859.6915 366.8333 0.0000 -37360.3864 2839.1515 0.0000 0.0000 0.0000 -32240.7623 0.0000 -32240.7623 -32240.7623 0.0000 -7611.8441 -7562.3740 104270.9078 -7611.8441 -7562.3740 PRESSURE: 408 -7811.46 107.399 193.647 107.399 -7348.64 377.78 193.647 377.78 -7647.94 GPRESSURE: 408 -7780.79 117.405 199.694 121.562 -7269.78 335.187 183.53 446.154 -7584.04 ENERGY: 408 1055.3373 855.4694 366.4187 0.0000 -37376.4520 2838.8459 0.0000 0.0000 0.0000 -32260.3806 0.0000 -32260.3806 -32260.3806 0.0000 -7602.6797 -7544.8724 104270.9078 -7602.6797 -7544.8724 PRESSURE: 409 -7728.33 151.455 237.878 151.455 -7459.34 352.192 237.878 352.192 -7697.4 GPRESSURE: 409 -7667.38 183.476 264.232 171.265 -7323.27 350.122 246.869 468.918 -7565.69 ENERGY: 409 1088.8621 865.3166 365.7156 0.0000 -37408.5455 2840.3848 0.0000 0.0000 0.0000 -32248.2664 0.0000 -32248.2664 -32248.2664 0.0000 -7628.3553 -7518.7818 104270.9078 -7628.3553 -7518.7818 LINE MINIMIZER BRACKET: DX 0.000537759 0.00107552 DU -19.6184 12.1142 DUDX -52274 -20652.2 43330.9 PRESSURE: 410 -7778.23 121.59 208.363 121.59 -7378.33 370.676 208.363 370.676 -7657.08 GPRESSURE: 410 -7742.54 138.392 220.289 137.285 -7286.07 339.85 203.878 453.351 -7576.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 1061.6933 855.9594 366.1724 0.0000 -37386.8372 2839.0304 0.0000 0.0000 0.0000 -32263.9816 0.0000 -32263.9816 -32263.9816 0.0000 -7604.5446 -7535.1161 104270.9078 -7604.5446 -7535.1161 LINE MINIMIZER BRACKET: DX 0.000347975 0.000727544 DU -3.60099 15.7152 DUDX -20652.2 -63.0219 43330.9 LINE MINIMIZER REDUCING GRADIENT FROM 83486.2 TO 83.4862 PRESSURE: 411 -7804.92 135.275 217.115 135.275 -7439.83 358.54 217.115 358.54 -7644.29 GPRESSURE: 411 -7787.3 146.932 211.43 155.889 -7340.47 320.868 216.34 431.364 -7589.05 ENERGY: 411 1054.8404 849.5146 366.0589 0.0000 -37405.2625 2839.4328 0.0000 0.0000 0.0000 -32295.4158 0.0000 -32295.4158 -32295.4158 0.0000 -7629.6803 -7572.2714 104270.9078 -7629.6803 -7572.2714 PRESSURE: 412 -7844.87 150.792 225.085 150.792 -7511.82 344.105 225.085 344.105 -7642.32 GPRESSURE: 412 -7835 155.881 201.454 174.809 -7394.89 301.733 227.555 409.059 -7603.06 ENERGY: 412 1054.2921 847.1883 365.9525 0.0000 -37423.7297 2840.4478 0.0000 0.0000 0.0000 -32315.8490 0.0000 -32315.8490 -32315.8490 0.0000 -7666.3375 -7610.9862 104270.9078 -7666.3375 -7610.9862 PRESSURE: 413 -7964.98 188.061 237.851 188.061 -7687.16 308.981 237.851 308.981 -7670.46 GPRESSURE: 413 -7938.97 175.422 177.829 213.904 -7503.51 263.106 246.023 363.469 -7636.34 ENERGY: 413 1073.0552 854.9422 365.7710 0.0000 -37460.7565 2844.3448 0.0000 0.0000 0.0000 -32322.6432 0.0000 -32322.6432 -32322.6432 0.0000 -7774.2013 -7692.9409 104270.9078 -7774.2013 -7692.9409 PRESSURE: 414 -8368.29 290.719 245.552 290.719 -8163.31 217.44 245.552 217.44 -7854.81 GPRESSURE: 414 -8179.07 223.108 114.539 298.595 -7719.23 184.564 266.751 268.014 -7724.92 ENERGY: 414 1197.3919 919.7239 365.6358 0.0000 -37535.1538 2859.9569 0.0000 0.0000 0.0000 -32192.4453 0.0000 -32192.4453 -32192.4453 0.0000 -8128.8020 -7874.4083 104270.9078 -8128.8020 -7874.4083 LINE MINIMIZER BRACKET: DX 0.00088307 0.00176614 DU -6.79423 130.198 DUDX -33610.7 18630.2 130417 PRESSURE: 415 -7916.31 173.874 233.894 173.874 -7620.31 322.319 233.894 322.319 -7655.63 GPRESSURE: 415 -7900.9 168.23 186.779 199.86 -7465.1 276.832 240.113 379.763 -7623.75 ENERGY: 415 1063.3010 850.3067 365.8293 0.0000 -37447.6394 2842.6780 0.0000 0.0000 0.0000 -32325.5245 0.0000 -32325.5245 -32325.5245 0.0000 -7730.7506 -7663.2491 104270.9078 -7730.7506 -7663.2491 LINE MINIMIZER BRACKET: DX 0.000570585 0.000312485 DU -9.67546 2.88123 DUDX -33610.7 -132.894 18630.2 PRESSURE: 416 -7920.88 175.246 234.321 175.246 -7626.76 321.027 234.321 321.027 -7656.86 GPRESSURE: 416 -7904.65 168.938 185.916 201.258 -7468.94 275.462 240.736 378.141 -7624.97 ENERGY: 416 1064.1203 850.6770 365.8231 0.0000 -37448.9502 2842.8304 0.0000 0.0000 0.0000 -32325.4994 0.0000 -32325.4994 -32325.4994 0.0000 -7734.8340 -7666.1834 104270.9078 -7734.8340 -7666.1834 LINE MINIMIZER BRACKET: DX 0.000570585 3.12485e-05 DU -9.67546 0.0250969 DUDX -33610.7 -132.894 1729.7 PRESSURE: 417 -7916.77 174.01 233.936 174.01 -7620.96 322.19 233.936 322.19 -7655.75 GPRESSURE: 417 -7901.27 168.3 186.693 200 -7465.48 276.695 240.174 379.601 -7623.87 ENERGY: 417 1063.3814 850.3428 365.8287 0.0000 -37447.7706 2842.6931 0.0000 0.0000 0.0000 -32325.5247 0.0000 -32325.5247 -32325.5247 0.0000 -7731.1569 -7663.5427 104270.9078 -7731.1569 -7663.5427 LINE MINIMIZER BRACKET: DX 3.12485e-06 2.81237e-05 DU -0.000243949 0.0253408 DUDX -132.894 53.2283 1729.7 LINE MINIMIZER REDUCING GRADIENT FROM 75458.4 TO 75.4584 PRESSURE: 418 -7917.03 177.171 256.934 177.171 -7603.57 304.947 256.934 304.947 -7719.9 GPRESSURE: 418 -7889.94 195.842 191.26 221.706 -7488.23 298.257 247.011 355.573 -7664.48 ENERGY: 418 1057.0275 845.1498 366.1135 0.0000 -37488.5312 2846.5158 0.0000 0.0000 0.0000 -32373.7246 0.0000 -32373.7246 -32373.7246 0.0000 -7746.8326 -7680.8828 104270.9078 -7746.8326 -7680.8828 PRESSURE: 419 -7956.91 184.29 279.815 184.29 -7627.43 283.339 279.815 283.339 -7821.68 GPRESSURE: 419 -7885.38 224.507 197.684 244.714 -7514.05 322.102 255.211 334.16 -7706.35 ENERGY: 419 1067.8276 851.9974 366.5768 0.0000 -37529.7026 2852.1677 0.0000 0.0000 0.0000 -32391.1332 0.0000 -32391.1332 -32391.1332 0.0000 -7802.0032 -7701.9274 104270.9078 -7802.0032 -7701.9274 PRESSURE: 420 -8156.55 212.493 322.858 212.493 -7799.17 227.322 322.858 227.322 -8133.76 GPRESSURE: 420 -7896.37 285.792 214.779 295.506 -7573.8 376.182 274.939 299.278 -7793.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 1138.8162 902.0911 367.9618 0.0000 -37613.2955 2869.1799 0.0000 0.0000 0.0000 -32335.2464 0.0000 -32335.2464 -32335.2464 0.0000 -8029.8260 -7754.5968 104270.9078 -8029.8260 -7754.5968 LINE MINIMIZER BRACKET: DX 0.00084518 0.00169036 DU -17.4086 55.8868 DUDX -38717.9 -2576.07 68523.5 PRESSURE: 421 -7969.64 186.254 284.312 186.254 -7637.14 278.495 284.312 278.495 -7846.45 GPRESSURE: 421 -7885.26 230.404 199.146 249.51 -7519.54 327.136 256.983 330.194 -7714.87 ENERGY: 421 1071.9920 854.8215 366.6894 0.0000 -37537.9841 2853.5218 0.0000 0.0000 0.0000 -32390.9594 0.0000 -32390.9594 -32390.9594 0.0000 -7817.7424 -7706.5585 104270.9078 -7817.7424 -7706.5585 LINE MINIMIZER BRACKET: DX 0.00084518 0.000169036 DU -17.4086 0.173809 DUDX -38717.9 -2576.07 4592.84 PRESSURE: 422 -7961.27 184.975 281.426 184.975 -7630.72 281.628 281.426 281.628 -7830.37 GPRESSURE: 422 -7885.3 226.612 198.2 246.425 -7516.02 323.891 255.84 332.731 -7709.4 ENERGY: 422 1069.2399 852.9508 366.6163 0.0000 -37532.6614 2852.6429 0.0000 0.0000 0.0000 -32391.2115 0.0000 -32391.2115 -32391.2115 0.0000 -7807.4534 -7703.5720 104270.9078 -7807.4534 -7703.5720 LINE MINIMIZER BRACKET: DX 6.04068e-05 0.000108629 DU -0.0782745 0.252083 DUDX -2576.07 -12.1345 4592.84 LINE MINIMIZER REDUCING GRADIENT FROM 84717 TO 84.717 PRESSURE: 423 -7902.13 284.168 269.45 284.168 -7679.31 280.533 269.45 280.533 -7807.17 GPRESSURE: 423 -7824.88 283.619 208.009 287.858 -7525.78 355.277 250.126 334.83 -7684.78 ENERGY: 423 1063.5132 849.4505 366.4351 0.0000 -37575.1176 2859.4587 0.0000 0.0000 0.0000 -32436.2601 0.0000 -32436.2601 -32436.2601 0.0000 -7796.2018 -7678.4806 104270.9078 -7796.2018 -7678.4806 PRESSURE: 424 -7890.46 385.568 255.709 385.568 -7769.8 275.802 255.709 275.802 -7822.35 GPRESSURE: 424 -7768.48 342.947 218.501 330.896 -7538.5 386.246 245.167 336.508 -7662.22 ENERGY: 424 1080.5050 856.5809 366.3411 0.0000 -37618.2027 2868.2748 0.0000 0.0000 0.0000 -32446.5008 0.0000 -32446.5008 -32446.5008 0.0000 -7827.5384 -7656.4004 104270.9078 -7827.5384 -7656.4004 PRESSURE: 425 -8010.96 593.193 220.306 593.193 -8073.67 255.391 220.306 255.391 -7966.35 GPRESSURE: 425 -7666.53 470.004 240.95 423.356 -7568.23 445.803 236.736 337.703 -7622.74 ENERGY: 425 1186.9958 902.2696 366.3703 0.0000 -37706.1810 2892.5640 0.0000 0.0000 0.0000 -32357.9813 0.0000 -32357.9813 -32357.9813 0.0000 -8016.9939 -7619.1659 104270.9078 -8016.9939 -7619.1659 LINE MINIMIZER BRACKET: DX 0.000733303 0.00146661 DU -10.2407 88.5195 DUDX -37917.2 10259.3 111683 PRESSURE: 426 -7888.96 363.934 258.798 363.934 -7747.16 277.11 258.798 277.11 -7815.97 GPRESSURE: 426 -7780.11 330.173 216.227 321.63 -7535.6 379.738 246.161 336.201 -7666.84 ENERGY: 426 1074.9604 854.1890 366.3543 0.0000 -37609.0287 2866.2346 0.0000 0.0000 0.0000 -32447.2904 0.0000 -32447.2904 -32447.2904 0.0000 -7817.3615 -7660.8511 104270.9078 -7817.3615 -7660.8511 LINE MINIMIZER BRACKET: DX 0.000578022 0.00015528 DU -11.0303 0.789576 DUDX -37917.2 -69.1266 10259.3 LINE MINIMIZER REDUCING GRADIENT FROM 86761.3 TO 86.7613 PRESSURE: 427 -7867.08 362.925 227.252 362.925 -7674.05 290.309 227.252 290.309 -7748.09 GPRESSURE: 427 -7818.94 325.357 189.304 323.903 -7541.95 359.857 214.639 315.611 -7678.4 ENERGY: 427 1065.5489 852.1751 366.1553 0.0000 -37652.9835 2873.6289 0.0000 0.0000 0.0000 -32495.4752 0.0000 -32495.4752 -32495.4752 0.0000 -7763.0724 -7679.7657 104270.9078 -7763.0724 -7679.7657 PRESSURE: 428 -7886.89 363.52 195.327 363.52 -7643.14 301.459 195.327 301.459 -7713.15 GPRESSURE: 428 -7860.33 321.113 163.161 326.723 -7548.15 340.916 184.462 296.253 -7689.33 ENERGY: 428 1071.3853 857.4697 365.9986 0.0000 -37697.6473 2882.9259 0.0000 0.0000 0.0000 -32519.8677 0.0000 -32519.8677 -32519.8677 0.0000 -7747.7258 -7699.2718 104270.9078 -7747.7258 -7699.2718 PRESSURE: 429 -8054.22 366.15 127.218 366.15 -7704.41 318.614 127.218 318.614 -7740.88 GPRESSURE: 429 -7949.93 314.621 113.347 334.167 -7558.77 304.933 127.815 260.464 -7709.05 ENERGY: 429 1129.2678 889.9961 365.8059 0.0000 -37789.0346 2907.5157 0.0000 0.0000 0.0000 -32496.4491 0.0000 -32496.4491 -32496.4491 0.0000 -7833.1702 -7739.2466 104270.9078 -7833.1702 -7739.2466 LINE MINIMIZER BRACKET: DX 0.000692933 0.00138587 DU -24.3925 23.4186 DUDX -52366.9 -18005.8 52377.6 PRESSURE: 430 -7913.63 364.156 178.463 364.156 -7643.4 306.483 178.463 306.483 -7707.94 GPRESSURE: 430 -7882.65 319.13 149.995 328.364 -7551.15 331.429 169.399 286.682 -7694.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 1080.3551 863.0668 365.9338 0.0000 -37720.9622 2888.4862 0.0000 0.0000 0.0000 -32523.1204 0.0000 -32523.1204 -32523.1204 0.0000 -7754.9918 -7709.5219 104270.9078 -7754.9918 -7709.5219 LINE MINIMIZER BRACKET: DX 0.000357461 0.00102841 DU -3.25264 26.6713 DUDX -18005.8 -146.498 52377.6 PRESSURE: 431 -7923.4 364.375 173.532 364.375 -7645.5 307.84 173.532 307.84 -7708.02 GPRESSURE: 431 -7889.16 318.605 146.243 328.879 -7551.99 328.725 165.119 283.971 -7696.26 ENERGY: 431 1083.6930 865.0379 365.9171 0.0000 -37727.6999 2890.1843 0.0000 0.0000 0.0000 -32522.8676 0.0000 -32522.8676 -32522.8676 0.0000 -7758.9727 -7712.4703 104270.9078 -7758.9727 -7712.4703 LINE MINIMIZER BRACKET: DX 0.000357461 0.000102841 DU -3.25264 0.252789 DUDX -18005.8 -146.498 5020.36 PRESSURE: 432 -7914.56 364.175 177.967 364.175 -7643.57 306.625 177.967 306.625 -7707.92 GPRESSURE: 432 -7883.3 319.075 149.614 328.413 -7551.24 331.163 168.965 286.414 -7694.91 ENERGY: 432 1080.6736 863.2566 365.9321 0.0000 -37721.6349 2888.6540 0.0000 0.0000 0.0000 -32523.1186 0.0000 -32523.1186 -32523.1186 0.0000 -7755.3499 -7709.8150 104270.9078 -7755.3499 -7709.8150 LINE MINIMIZER BRACKET: DX 0.000357461 1.02841e-05 DU -3.25264 0.00173697 DUDX -18005.8 -146.498 369.534 PRESSURE: 433 -7913.84 364.16 178.349 364.16 -7643.44 306.515 178.349 306.515 -7707.94 GPRESSURE: 433 -7882.8 319.117 149.908 328.375 -7551.17 331.366 169.299 286.618 -7694.8 ENERGY: 433 1080.4288 863.1107 365.9334 0.0000 -37721.1183 2888.5251 0.0000 0.0000 0.0000 -32523.1203 0.0000 -32523.1203 -32523.1203 0.0000 -7755.0738 -7709.5895 104270.9078 -7755.0738 -7709.5895 LINE MINIMIZER BRACKET: DX 0.000357461 2.3884e-06 DU -3.25264 1.64944e-05 DUDX -18005.8 -146.498 -26.665 PRESSURE: 434 -7913.63 364.156 178.463 364.156 -7643.4 306.483 178.463 306.483 -7707.94 GPRESSURE: 434 -7882.65 319.13 149.995 328.364 -7551.15 331.429 169.399 286.682 -7694.76 ENERGY: 434 1080.3551 863.0668 365.9338 0.0000 -37720.9622 2888.4862 0.0000 0.0000 0.0000 -32523.1204 0.0000 -32523.1204 -32523.1204 0.0000 -7754.9918 -7709.5219 104270.9078 -7754.9918 -7709.5219 LINE MINIMIZER REDUCING GRADIENT FROM 111428 TO 111.428 PRESSURE: 435 -7857.67 347.925 156.142 347.925 -7601.59 342.507 156.142 342.507 -7741.56 GPRESSURE: 435 -7809.91 345.701 151.374 334.686 -7504.79 335.409 135.366 307.06 -7698.99 ENERGY: 435 1074.1482 862.8955 365.6411 0.0000 -37777.6499 2900.3605 0.0000 0.0000 0.0000 -32574.6045 0.0000 -32574.6045 -32574.6045 0.0000 -7733.6060 -7671.2289 104270.9078 -7733.6060 -7671.2289 PRESSURE: 436 -7852.9 337.993 133.14 337.993 -7611.9 374.616 133.14 374.616 -7819.63 GPRESSURE: 436 -7740.86 374.143 153.721 342.417 -7458.91 339.164 102.072 327.323 -7703.97 ENERGY: 436 1084.5453 872.4043 365.3466 0.0000 -37835.4149 2914.3894 0.0000 0.0000 0.0000 -32598.7293 0.0000 -32598.7293 -32598.7293 0.0000 -7761.4792 -7634.5800 104270.9078 -7761.4792 -7634.5800 PRESSURE: 437 -7998.24 329.447 80.5483 329.447 -7785.29 426.188 80.5483 426.188 -8107.98 GPRESSURE: 437 -7613.81 437.112 161.993 363.42 -7366.86 345.811 38.1524 367.029 -7714.95 ENERGY: 437 1153.3988 920.4413 364.7570 0.0000 -37954.1244 2949.2010 0.0000 0.0000 0.0000 -32566.3264 0.0000 -32566.3264 -32566.3264 0.0000 -7963.8372 -7565.2095 104270.9078 -7963.8372 -7565.2095 LINE MINIMIZER BRACKET: DX 0.000587472 0.00117494 DU -24.1248 32.4029 DUDX -64119.2 -18152.4 73786.2 PRESSURE: 438 -7865.21 335.376 123.576 335.376 -7630.27 386.206 123.576 386.206 -7862.9 GPRESSURE: 438 -7714.51 385.987 154.952 345.957 -7440.7 340.59 89.0743 335.315 -7706.11 ENERGY: 438 1093.1115 878.8770 365.2292 0.0000 -37858.6399 2920.5696 0.0000 0.0000 0.0000 -32600.8526 0.0000 -32600.8526 -32600.8526 0.0000 -7786.1265 -7620.4389 104270.9078 -7786.1265 -7620.4389 LINE MINIMIZER BRACKET: DX 0.000233192 0.000941751 DU -2.12325 34.5261 DUDX -18152.4 -63.0666 73786.2 LINE MINIMIZER REDUCING GRADIENT FROM 97850.9 TO 97.8509 PRESSURE: 439 -7826.33 353.53 79.6243 353.53 -7592.85 395.962 79.6243 395.962 -7829.96 GPRESSURE: 439 -7713.63 398.339 143.441 341.354 -7419.73 365.646 59.1637 369.578 -7710.55 ENERGY: 439 1086.7064 874.7609 364.0634 0.0000 -37910.1794 2933.9956 0.0000 0.0000 0.0000 -32650.6530 0.0000 -32650.6530 -32650.6530 0.0000 -7749.7151 -7614.6332 104270.9078 -7749.7151 -7614.6332 PRESSURE: 440 -7829.92 373.958 36.0321 373.958 -7598.84 401.695 36.0321 401.695 -7834.83 GPRESSURE: 440 -7714.82 411.663 132.284 338.139 -7398 390.497 29.4638 403.556 -7715.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 1093.2837 877.1433 362.8821 0.0000 -37962.8155 2949.2966 0.0000 0.0000 0.0000 -32680.2097 0.0000 -32680.2097 -32680.2097 0.0000 -7754.5316 -7609.4078 104270.9078 -7754.5316 -7609.4078 PRESSURE: 441 -7965 420.399 -52.3624 420.399 -7736.78 401.662 -52.3624 401.662 -7960.26 GPRESSURE: 441 -7722.74 441.366 111.392 336.157 -7350.81 439.493 -27.8349 470.968 -7725.42 ENERGY: 441 1146.6590 900.8711 360.6673 0.0000 -38071.3493 2985.8261 0.0000 0.0000 0.0000 -32677.3258 0.0000 -32677.3258 -32677.3258 0.0000 -7887.3487 -7599.6557 104270.9078 -7887.3487 -7599.6557 LINE MINIMIZER BRACKET: DX 0.000612327 0.00122465 DU -29.5567 2.88392 DUDX -64826.5 -31651.5 37127.3 PRESSURE: 442 -7871.53 394.73 -4.7139 394.73 -7642.51 403.476 -4.7139 403.476 -7873.84 GPRESSURE: 442 -7717.69 424.981 122.275 336.497 -7376.77 413.426 2.31786 435.004 -7720.13 ENERGY: 442 1111.2849 885.0836 361.8086 0.0000 -38012.7883 2965.2852 0.0000 0.0000 0.0000 -32689.3259 0.0000 -32689.3259 -32689.3259 0.0000 -7795.9601 -7604.8648 104270.9078 -7795.9601 -7604.8648 LINE MINIMIZER BRACKET: DX 0.000569924 0.000654729 DU -9.11622 12.0001 DUDX -31651.5 -201.319 37127.3 PRESSURE: 443 -7878.67 397.212 -9.43069 397.212 -7649.83 403.468 -9.43069 403.468 -7880.49 GPRESSURE: 443 -7718.1 426.567 121.152 336.39 -7374.25 416.041 -0.757178 438.604 -7720.69 ENERGY: 443 1114.1036 886.3440 361.6890 0.0000 -38018.5892 2967.2331 0.0000 0.0000 0.0000 -32689.2196 0.0000 -32689.2196 -32689.2196 0.0000 -7802.9938 -7604.3496 104270.9078 -7802.9938 -7604.3496 LINE MINIMIZER BRACKET: DX 0.000569924 6.54729e-05 DU -9.11622 0.106371 DUDX -31651.5 -201.319 3465.55 PRESSURE: 444 -7872.23 394.976 -5.18804 394.976 -7643.22 403.477 -5.18804 403.477 -7874.48 GPRESSURE: 444 -7717.73 425.138 122.16 336.484 -7376.52 413.687 2.00719 435.363 -7720.19 ENERGY: 444 1111.5597 885.2064 361.7966 0.0000 -38013.3683 2965.4790 0.0000 0.0000 0.0000 -32689.3265 0.0000 -32689.3265 -32689.3265 0.0000 -7796.6443 -7604.8151 104270.9078 -7796.6443 -7604.8151 LINE MINIMIZER BRACKET: DX 6.54729e-06 5.89256e-05 DU -0.000566508 0.106938 DUDX -201.319 164.798 3465.55 LINE MINIMIZER REDUCING GRADIENT FROM 137514 TO 137.514 PRESSURE: 445 -7932.91 358.569 -31.8177 358.569 -7600.06 437.819 -31.8177 437.819 -7862.56 GPRESSURE: 445 -7768.36 402.739 95.5091 316.782 -7379.64 426.809 -24.7508 461.055 -7721.43 ENERGY: 445 1102.6951 882.3693 359.9434 0.0000 -38074.6598 2984.3569 0.0000 0.0000 0.0000 -32745.2952 0.0000 -32745.2952 -32745.2952 0.0000 -7798.5097 -7623.1424 104270.9078 -7798.5097 -7623.1424 PRESSURE: 446 -8048.31 324.731 -59.0208 324.731 -7610.99 470.829 -59.0208 470.829 -7898.97 GPRESSURE: 446 -7819.42 382.664 70.9852 298.12 -7380.6 439.62 -48.3951 487.498 -7720.97 ENERGY: 446 1109.8408 886.4477 358.3546 0.0000 -38137.3861 3006.1740 0.0000 0.0000 0.0000 -32776.5690 0.0000 -32776.5690 -32776.5690 0.0000 -7852.7575 -7640.3309 104270.9078 -7852.7575 -7640.3309 PRESSURE: 447 -8440.38 264.876 -117.283 264.876 -7790.77 537.412 -117.283 537.412 -8120.73 GPRESSURE: 447 -7919.22 348.528 29.1124 261.744 -7375.05 464.989 -86.2961 542.432 -7712.83 ENERGY: 447 1175.2931 915.7023 355.9738 0.0000 -38267.0963 3059.2344 0.0000 0.0000 0.0000 -32760.8927 0.0000 -32760.8927 -32760.8927 0.0000 -8117.2926 -7669.0356 104270.9078 -8117.2926 -7669.0356 LINE MINIMIZER BRACKET: DX 0.000495371 0.000990743 DU -31.2738 15.6764 DUDX -88291.4 -37638.4 71342.9 PRESSURE: 448 -8162.04 302.481 -78.8305 302.481 -7650.51 493.834 -78.8305 493.834 -7954.13 GPRESSURE: 448 -7855.21 369.816 55.1083 285.314 -7379.87 448.537 -63.166 506.524 -7719.34 ENERGY: 448 1124.8259 893.5184 357.4050 0.0000 -38182.3992 3023.3665 0.0000 0.0000 0.0000 -32783.2833 0.0000 -32783.2833 -32783.2833 0.0000 -7922.2276 -7651.4730 104270.9078 -7922.2276 -7651.4730 LINE MINIMIZER BRACKET: DX 0.000348757 0.000641986 DU -6.71426 22.3906 DUDX -37638.4 -643.479 71342.9 PRESSURE: 449 -8185.87 298.517 -82.5574 298.517 -7660.64 498.099 -82.5574 498.099 -7966.99 GPRESSURE: 449 -7861.74 367.549 52.3105 282.959 -7379.62 450.185 -65.7216 510.071 -7718.92 ENERGY: 449 1128.5122 895.2010 357.2445 0.0000 -38190.7636 3026.7022 0.0000 0.0000 0.0000 -32783.1037 0.0000 -32783.1037 -32783.1037 0.0000 -7937.8320 -7653.4267 104270.9078 -7937.8320 -7653.4267 LINE MINIMIZER BRACKET: DX 0.000348757 6.41986e-05 DU -6.71426 0.179642 DUDX -37638.4 -643.479 6313.08 PRESSURE: 450 -8164.39 302.083 -79.2004 302.083 -7651.49 494.261 -79.2004 494.261 -7955.37 GPRESSURE: 450 -7855.87 369.589 54.8285 285.079 -7379.85 448.703 -63.4229 506.88 -7719.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 1125.1814 893.6814 357.3888 0.0000 -38183.2348 3023.6977 0.0000 0.0000 0.0000 -32783.2856 0.0000 -32783.2856 -32783.2856 0.0000 -7923.7497 -7651.6712 104270.9078 -7923.7497 -7651.6712 LINE MINIMIZER BRACKET: DX 6.41986e-06 5.77787e-05 DU -0.00232807 0.18197 DUDX -643.479 49.9958 6313.08 LINE MINIMIZER REDUCING GRADIENT FROM 122262 TO 122.262 PRESSURE: 451 -8052.05 295.617 -54.4409 295.617 -7620.19 509.363 -54.4409 509.363 -7952.88 GPRESSURE: 451 -7804.32 386.215 96.6672 299.58 -7394.05 446.002 -24.9964 504.073 -7725.31 ENERGY: 451 1114.5251 889.3148 356.1281 0.0000 -38239.9895 3045.1242 0.0000 0.0000 0.0000 -32834.8972 0.0000 -32834.8972 -32834.8972 0.0000 -7875.0405 -7641.2248 104270.9078 -7875.0405 -7641.2248 PRESSURE: 452 -7986.56 290.924 -29.1547 290.924 -7638.89 523.568 -29.1547 523.568 -7996.97 GPRESSURE: 452 -7751.23 404.59 139.572 314.715 -7406.32 444.619 15.3818 502.601 -7731.31 ENERGY: 452 1120.1211 891.3348 355.1029 0.0000 -38298.0877 3069.0630 0.0000 0.0000 0.0000 -32862.4659 0.0000 -32862.4659 -32862.4659 0.0000 -7874.1392 -7629.6191 104270.9078 -7874.1392 -7629.6191 PRESSURE: 453 -7994.99 287.903 21.6574 287.903 -7820.95 552.327 21.6574 552.327 -8226.4 GPRESSURE: 453 -7637.97 446.046 228.276 345.677 -7423.37 445.672 101.852 503.469 -7741.04 ENERGY: 453 1179.9867 914.7059 353.6821 0.0000 -38418.2434 3125.0302 0.0000 0.0000 0.0000 -32844.8385 0.0000 -32844.8385 -32844.8385 0.0000 -8014.1158 -7600.7951 104270.9078 -8014.1158 -7600.7951 LINE MINIMIZER BRACKET: DX 0.000521008 0.00104202 DU -27.5687 17.6274 DUDX -75944.8 -29848.3 64474.3 PRESSURE: 454 -7969.18 289.015 -12.9088 289.015 -7676.33 532.46 -12.9088 532.46 -8049.65 GPRESSURE: 454 -7716.34 417.201 167.479 324.593 -7412.95 444.401 42.1628 502.326 -7734.9 ENERGY: 454 1132.1258 895.9837 354.5651 0.0000 -38335.8670 3085.7129 0.0000 0.0000 0.0000 -32867.4795 0.0000 -32867.4795 -32867.4795 0.0000 -7898.3874 -7621.3972 104270.9078 -7898.3874 -7621.3972 LINE MINIMIZER BRACKET: DX 0.000332539 0.000709476 DU -5.01351 22.6409 DUDX -29848.3 -226.267 64474.3 PRESSURE: 455 -7967.93 288.723 -9.44877 288.723 -7686.86 534.374 -9.44877 534.374 -8063.37 GPRESSURE: 455 -7708.78 419.976 173.476 326.712 -7414.23 444.429 47.9686 502.34 -7735.63 ENERGY: 455 1135.5407 897.3158 354.4613 0.0000 -38343.9979 3089.4082 0.0000 0.0000 0.0000 -32867.2720 0.0000 -32867.2720 -32867.2720 0.0000 -7906.0553 -7619.5468 104270.9078 -7906.0553 -7619.5468 LINE MINIMIZER BRACKET: DX 0.000332539 7.09476e-05 DU -5.01351 0.207503 DUDX -29848.3 -226.267 6136.19 PRESSURE: 456 -7969.02 288.98 -12.5617 288.98 -7677.35 532.657 -12.5617 532.657 -8050.98 GPRESSURE: 456 -7715.59 417.474 168.08 324.801 -7413.08 444.41 42.7425 502.333 -7734.97 ENERGY: 456 1132.4538 896.1116 354.5545 0.0000 -38336.6790 3086.0802 0.0000 0.0000 0.0000 -32867.4790 0.0000 -32867.4790 -32867.4790 0.0000 -7899.1149 -7621.2138 104270.9078 -7899.1149 -7621.2138 LINE MINIMIZER BRACKET: DX 0.000332539 7.09476e-06 DU -5.01351 0.000463433 DUDX -29848.3 -226.267 409.181 LINE MINIMIZER REDUCING GRADIENT FROM 118167 TO 118.167 PRESSURE: 457 -7931.12 295.913 1.17418 295.913 -7584.57 533.328 1.17418 533.328 -7969.38 GPRESSURE: 457 -7716.25 386.326 166.501 307.551 -7361.82 476.065 63.3852 511.76 -7713.65 ENERGY: 457 1124.2934 889.8970 353.7784 0.0000 -38392.9999 3108.4576 0.0000 0.0000 0.0000 -32916.5736 0.0000 -32916.5736 -32916.5736 0.0000 -7828.3552 -7597.2400 104270.9078 -7828.3552 -7597.2400 PRESSURE: 458 -7935.19 304.717 14.3969 304.717 -7537.4 533.796 14.3969 533.796 -7930.61 GPRESSURE: 458 -7715.78 357.072 164.266 291.692 -7310.76 508.561 84.0116 521.314 -7692.44 ENERGY: 458 1130.3200 890.2936 353.1325 0.0000 -38450.5293 3133.0817 0.0000 0.0000 0.0000 -32943.7015 0.0000 -32943.7015 -32943.7015 0.0000 -7801.0671 -7572.9949 104270.9078 -7801.0671 -7572.9949 PRESSURE: 459 -8068.51 328.921 39.25 328.921 -7576.03 537.654 39.25 537.654 -7981.99 GPRESSURE: 459 -7709.69 304.326 157.604 263.632 -7207.97 576.359 125.165 540.944 -7648.59 ENERGY: 459 1184.4503 911.1752 352.1352 0.0000 -38569.1223 3189.4700 0.0000 0.0000 0.0000 -32931.8916 0.0000 -32931.8916 -32931.8916 0.0000 -7875.5089 -7522.0850 104270.9078 -7875.5089 -7522.0850 LINE MINIMIZER BRACKET: DX 0.000508996 0.00101799 DU -27.1279 11.8099 DUDX -74835.2 -31761.9 55358.6 PRESSURE: 460 -7964.7 312.512 23.7453 312.512 -7531.19 534.504 23.7453 534.504 -7929.46 GPRESSURE: 460 -7714.49 336.867 162.181 280.893 -7273.28 532.943 99.111 528.418 -7676.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 1143.6258 894.8172 352.7286 0.0000 -38493.4202 3152.5981 0.0000 0.0000 0.0000 -32949.6504 0.0000 -32949.6504 -32949.6504 0.0000 -7808.4519 -7554.8353 104270.9078 -7808.4519 -7554.8353 LINE MINIMIZER BRACKET: DX 0.000372821 0.000645171 DU -5.94892 17.7589 DUDX -31761.9 -126.266 55358.6 PRESSURE: 461 -7972.07 313.978 25.3431 313.978 -7532.5 534.687 25.3431 534.687 -7931.58 GPRESSURE: 461 -7714.16 333.468 161.789 279.082 -7266.76 537.213 101.731 529.656 -7673.96 ENERGY: 461 1146.6903 895.9654 352.6638 0.0000 -38500.9020 3156.1061 0.0000 0.0000 0.0000 -32949.4764 0.0000 -32949.4764 -32949.4764 0.0000 -7812.0476 -7551.6242 104270.9078 -7812.0476 -7551.6242 LINE MINIMIZER BRACKET: DX 0.000372821 6.45171e-05 DU -5.94892 0.174009 DUDX -31761.9 -126.266 5370.76 PRESSURE: 462 -7965.41 312.656 23.9087 312.656 -7531.29 534.519 23.9087 534.519 -7929.64 GPRESSURE: 462 -7714.46 336.524 162.146 280.71 -7272.63 533.367 99.3761 528.54 -7676.45 ENERGY: 462 1143.9222 894.9271 352.7221 0.0000 -38494.1673 3152.9471 0.0000 0.0000 0.0000 -32949.6488 0.0000 -32949.6488 -32949.6488 0.0000 -7808.7795 -7554.5141 104270.9078 -7808.7795 -7554.5141 LINE MINIMIZER BRACKET: DX 0.000372821 6.45171e-06 DU -5.94892 0.00161069 DUDX -31761.9 -126.266 423.051 PRESSURE: 463 -7964.82 312.536 23.7723 312.536 -7531.21 534.506 23.7723 534.506 -7929.49 GPRESSURE: 463 -7714.49 336.809 162.175 280.862 -7273.17 533.014 99.155 528.439 -7676.69 ENERGY: 463 1143.6754 894.8356 352.7275 0.0000 -38493.5457 3152.6567 0.0000 0.0000 0.0000 -32949.6505 0.0000 -32949.6505 -32949.6505 0.0000 -7808.5068 -7554.7818 104270.9078 -7808.5068 -7554.7818 LINE MINIMIZER BRACKET: DX 1.08352e-06 5.36819e-06 DU -5.53843e-05 0.00166608 DUDX -126.266 -34.0247 423.051 LINE MINIMIZER REDUCING GRADIENT FROM 118792 TO 118.792 PRESSURE: 464 -7894.41 302.794 65.0104 302.794 -7459.52 544.305 65.0104 544.305 -7830.69 GPRESSURE: 464 -7682.47 310.169 154.895 272.873 -7256.74 520.775 123.234 505.807 -7637.42 ENERGY: 464 1135.6413 888.5756 352.3986 0.0000 -38552.0553 3176.3845 0.0000 0.0000 0.0000 -32999.0552 0.0000 -32999.0552 -32999.0552 0.0000 -7728.2057 -7525.5448 104270.9078 -7728.2057 -7525.5448 PRESSURE: 465 -7863.72 294.87 104.754 294.87 -7426.7 556.223 104.754 556.223 -7771.16 GPRESSURE: 465 -7648.69 283.871 147.976 265.025 -7239.18 509.465 148.421 483.27 -7596.37 ENERGY: 465 1139.0709 888.2641 352.1101 0.0000 -38611.6934 3202.2316 0.0000 0.0000 0.0000 -33030.0166 0.0000 -33030.0166 -33030.0166 0.0000 -7687.1938 -7494.7478 104270.9078 -7687.1938 -7494.7478 PRESSURE: 466 -7922.22 284.524 179.694 284.524 -7475.97 587.815 179.694 587.815 -7769.56 GPRESSURE: 466 -7574.54 232.456 135.426 249.597 -7199.84 489.327 201.879 438.311 -7507.91 ENERGY: 466 1181.4482 905.6910 351.6015 0.0000 -38734.3832 3260.6946 0.0000 0.0000 0.0000 -33034.9478 0.0000 -33034.9478 -33034.9478 0.0000 -7722.5855 -7427.4294 104270.9078 -7722.5855 -7427.4294 PRESSURE: 467 -8519.29 286.245 311.359 286.245 -8017.87 691.694 311.359 691.694 -8228.41 GPRESSURE: 467 -7382.45 136.841 116.128 221.177 -7092.12 457.858 318.254 349.078 -7292.59 ENERGY: 467 1423.8118 1013.1405 350.6825 0.0000 -38992.6943 3408.3676 0.0000 0.0000 0.0000 -32796.6919 0.0000 -32796.6919 -32796.6919 0.0000 -8255.1924 -7255.7203 104270.9078 -8255.1924 -7255.7203 LINE MINIMIZER BRACKET: DX 0.000985411 0.00197082 DU -4.93117 238.256 DUDX -43940.7 34775.9 212340 PRESSURE: 468 -7877.08 288.096 147.68 288.096 -7435.83 572.601 147.68 572.601 -7751.17 GPRESSURE: 468 -7608.33 254.675 140.68 256.256 -7217.89 497.734 178.028 457.942 -7547.85 ENERGY: 468 1156.9613 895.0996 351.8163 0.0000 -38680.2202 3233.9906 0.0000 0.0000 0.0000 -33042.3524 0.0000 -33042.3524 -33042.3524 0.0000 -7688.0251 -7458.0238 104270.9078 -7688.0251 -7458.0238 LINE MINIMIZER BRACKET: DX 0.000554686 0.000430725 DU -12.3357 7.40458 DUDX -43940.7 -256.142 34775.9 PRESSURE: 469 -7880.23 287.673 150.926 287.673 -7438.56 574.02 150.926 574.02 -7751.66 GPRESSURE: 469 -7605.06 252.435 140.131 255.584 -7216.16 496.868 180.372 455.979 -7543.93 ENERGY: 469 1158.9866 895.9505 351.7944 0.0000 -38685.5989 3236.5790 0.0000 0.0000 0.0000 -33042.2884 0.0000 -33042.2884 -33042.2884 0.0000 -7690.1482 -7455.0504 104270.9078 -7690.1482 -7455.0504 LINE MINIMIZER BRACKET: DX 0.000554686 4.30725e-05 DU -12.3357 0.0639642 DUDX -43940.7 -256.142 3199.52 PRESSURE: 470 -7877.38 288.051 148.003 288.051 -7436.1 572.742 148.003 572.742 -7751.2 GPRESSURE: 470 -7608.01 254.449 140.623 256.187 -7217.73 497.647 178.26 457.745 -7547.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 1157.1596 895.1826 351.8141 0.0000 -38680.7585 3234.2487 0.0000 0.0000 0.0000 -33042.3535 0.0000 -33042.3535 -33042.3535 0.0000 -7688.2280 -7457.7311 104270.9078 -7688.2280 -7457.7311 LINE MINIMIZER BRACKET: DX 4.30725e-06 3.87653e-05 DU -0.00113616 0.0651003 DUDX -256.142 88.987 3199.52 LINE MINIMIZER REDUCING GRADIENT FROM 132397 TO 132.397 PRESSURE: 471 -7631.92 285.222 260.217 285.222 -7299.98 542.87 260.217 542.87 -7601.9 GPRESSURE: 471 -7415.72 268.756 201.038 292.77 -7104.29 477.241 240.026 423.523 -7429.51 ENERGY: 471 1149.8244 888.3141 351.6456 0.0000 -38800.8614 3289.4296 0.0000 0.0000 0.0000 -33121.6477 0.0000 -33121.6477 -33121.6477 0.0000 -7511.2676 -7316.5077 104270.9078 -7511.2676 -7316.5077 PRESSURE: 472 -7558.89 290.888 369.068 290.888 -7325.39 518.02 369.068 518.02 -7617.26 GPRESSURE: 472 -7215.15 288.533 263.143 334.83 -6984.06 459.337 304.84 388.391 -7306.45 ENERGY: 472 1195.5428 906.2380 351.5806 0.0000 -38925.4226 3354.5572 0.0000 0.0000 0.0000 -33117.5040 0.0000 -33117.5040 -33117.5040 0.0000 -7500.5145 -7168.5505 104270.9078 -7500.5145 -7168.5505 LINE MINIMIZER BRACKET: DX 0.000909749 0.000909749 DU -79.2942 4.14365 DUDX -132397 -41718.5 51483.4 PRESSURE: 473 -7577.55 286.624 309.72 286.624 -7291.8 531.006 309.72 531.006 -7588.68 GPRESSURE: 473 -7326.57 276.898 228.779 310.964 -7051.12 468.903 268.853 407.84 -7374.93 ENERGY: 473 1163.7850 893.3174 351.6056 0.0000 -38856.4757 3317.5017 0.0000 0.0000 0.0000 -33130.2660 0.0000 -33130.2660 -33130.2660 0.0000 -7486.0101 -7250.8725 104270.9078 -7486.0101 -7250.8725 LINE MINIMIZER BRACKET: DX 0.000410101 0.000499648 DU -8.61825 12.7619 DUDX -41718.5 -163.824 51483.4 PRESSURE: 474 -7573.33 286.942 315.709 286.942 -7293.03 529.633 315.709 529.633 -7589.33 GPRESSURE: 474 -7315.58 277.994 232.192 313.284 -7044.53 467.918 272.415 405.914 -7368.18 ENERGY: 474 1166.2270 894.2719 351.6020 0.0000 -38863.3124 3321.0639 0.0000 0.0000 0.0000 -33130.1477 0.0000 -33130.1477 -33130.1477 0.0000 -7485.2298 -7242.7679 104270.9078 -7485.2298 -7242.7679 LINE MINIMIZER BRACKET: DX 0.000410101 4.99648e-05 DU -8.61825 0.118277 DUDX -41718.5 -163.824 4944.94 PRESSURE: 475 -7577.1 286.652 310.319 286.652 -7291.91 530.867 310.319 530.867 -7588.72 GPRESSURE: 475 -7325.47 277.003 229.12 311.191 -7050.46 468.802 269.209 407.646 -7374.25 ENERGY: 475 1164.0220 893.4095 351.6052 0.0000 -38857.1585 3317.8565 0.0000 0.0000 0.0000 -33130.2653 0.0000 -33130.2653 -33130.2653 0.0000 -7485.9083 -7250.0618 104270.9078 -7485.9083 -7250.0618 LINE MINIMIZER BRACKET: DX 0.000410101 4.99648e-06 DU -8.61825 0.00065355 DUDX -41718.5 -163.824 346.536 LINE MINIMIZER REDUCING GRADIENT FROM 125900 TO 125.9 PRESSURE: 476 -7513.98 293.247 307.161 293.247 -7130.83 484.056 307.161 484.056 -7446.34 GPRESSURE: 476 -7323.92 253.179 230.241 300.643 -6949.1 457.657 270.522 392.199 -7299.46 ENERGY: 476 1149.3819 887.6672 351.4312 0.0000 -38911.1563 3345.4943 0.0000 0.0000 0.0000 -33177.1817 0.0000 -33177.1817 -33177.1817 0.0000 -7363.7185 -7190.8286 104270.9078 -7363.7185 -7190.8286 PRESSURE: 477 -7488.3 301.855 304.335 301.855 -7010.43 439.378 304.335 439.378 -7344.7 GPRESSURE: 477 -7320.85 230.59 230.029 291.181 -6847.9 447.396 271.043 376.664 -7222.99 ENERGY: 477 1148.7268 887.6295 351.2782 0.0000 -38966.1006 3375.5578 0.0000 0.0000 0.0000 -33202.9083 0.0000 -33202.9083 -33202.9083 0.0000 -7281.1429 -7130.5786 104270.9078 -7281.1429 -7130.5786 PRESSURE: 478 -7549.74 325.667 300.716 325.667 -6888.95 356.203 300.716 356.203 -7262.08 GPRESSURE: 478 -7308.58 190.015 226.043 276.11 -6644.16 429.047 270.039 344.898 -7064.26 ENERGY: 478 1189.1080 904.6135 351.0238 0.0000 -39078.7235 3443.3441 0.0000 0.0000 0.0000 -33190.6341 0.0000 -33190.6341 -33190.6341 0.0000 -7233.5901 -7005.6662 104270.9078 -7233.5901 -7005.6662 LINE MINIMIZER BRACKET: DX 0.000456953 0.000913906 DU -25.7266 12.2742 DUDX -79449.6 -33113 60234.4 PRESSURE: 479 -7492.89 309.327 302.635 309.327 -6949.15 408.862 302.635 408.862 -7296.98 GPRESSURE: 479 -7317.54 215.441 229.1 285.238 -6775.74 440.565 270.951 365.496 -7167.46 ENERGY: 479 1156.7221 891.0673 351.1805 0.0000 -39005.7514 3398.4724 0.0000 0.0000 0.0000 -33208.3092 0.0000 -33208.3092 -33208.3092 0.0000 -7246.3400 -7086.9141 104270.9078 -7246.3400 -7086.9141 LINE MINIMIZER BRACKET: DX 0.000325095 0.000588811 DU -5.40083 17.6751 DUDX -33113 -77.0021 60234.4 LINE MINIMIZER REDUCING GRADIENT FROM 112807 TO 112.807 PRESSURE: 480 -7417.2 292.915 299.61 292.915 -6877.42 371.869 299.61 371.869 -7190.17 GPRESSURE: 480 -7287.83 215.554 237.779 281.776 -6758.4 385.163 280.648 321.915 -7109.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 1147.0180 881.6439 351.0140 0.0000 -39057.7076 3425.0931 0.0000 0.0000 0.0000 -33252.9386 0.0000 -33252.9386 -33252.9386 0.0000 -7161.5927 -7051.9132 104270.9078 -7161.5927 -7051.9132 PRESSURE: 481 -7376.88 276.235 294.432 276.235 -6840.55 334.065 294.432 334.065 -7115.59 GPRESSURE: 481 -7257.17 215.625 245.45 277.847 -6741.86 329.703 289.786 278.373 -7050.29 ENERGY: 481 1147.2310 877.7729 350.8530 0.0000 -39110.3668 3453.7294 0.0000 0.0000 0.0000 -33280.7805 0.0000 -33280.7805 -33280.7805 0.0000 -7111.0076 -7016.4396 104270.9078 -7111.0076 -7016.4396 PRESSURE: 482 -7402.82 242.518 278.566 242.518 -6869.24 255.922 278.566 255.922 -7061.84 GPRESSURE: 482 -7191.35 215.918 257.772 268.67 -6709.6 218.263 306.375 190.938 -6927.36 ENERGY: 482 1177.9013 886.8975 350.5528 0.0000 -39217.7097 3517.4006 0.0000 0.0000 0.0000 -33284.9574 0.0000 -33284.9574 -33284.9574 0.0000 -7111.3001 -6942.7703 104270.9078 -7111.3001 -6942.7703 PRESSURE: 483 -7882.5 176.939 231.228 176.939 -7319.65 87.0802 231.228 87.0802 -7328.74 GPRESSURE: 483 -7029.42 219.03 268.908 245.765 -6635.7 -11.0901 330.807 9.94465 -6656.44 ENERGY: 483 1368.3096 973.4474 350.1212 0.0000 -39440.1161 3673.7204 0.0000 0.0000 0.0000 -33074.5174 0.0000 -33074.5174 -33074.5174 0.0000 -7510.2962 -6773.8539 104270.9078 -7510.2962 -6773.8539 LINE MINIMIZER BRACKET: DX 0.000939056 0.00187811 DU -4.17689 210.44 DUDX -41248.2 32888.4 194932 PRESSURE: 484 -7373.81 257.352 286.396 257.352 -6839.97 290.777 286.396 290.777 -7069.97 GPRESSURE: 484 -7221.18 215.708 252.867 272.885 -6723.81 267.475 299.378 229.557 -6982.34 ENERGY: 484 1159.3579 880.0922 350.6807 0.0000 -39170.1049 3488.2718 0.0000 0.0000 0.0000 -33291.7023 0.0000 -33291.7023 -33291.7023 0.0000 -7094.5818 -6975.7753 104270.9078 -7094.5818 -6975.7753 LINE MINIMIZER BRACKET: DX 0.000525464 0.000413592 DU -10.9217 6.74486 DUDX -41248.2 -179.407 32888.4 PRESSURE: 485 -7375.46 255.871 285.675 255.871 -6841.72 287.325 285.675 287.325 -7068.04 GPRESSURE: 485 -7218.25 215.728 253.401 272.48 -6722.39 262.565 300.106 225.706 -6976.89 ENERGY: 485 1160.8523 880.5748 350.6676 0.0000 -39174.8403 3491.1062 0.0000 0.0000 0.0000 -33291.6395 0.0000 -33291.6395 -33291.6395 0.0000 -7095.0727 -6972.5100 104270.9078 -7095.0727 -6972.5100 LINE MINIMIZER BRACKET: DX 0.000525464 4.13592e-05 DU -10.9217 0.062786 DUDX -41248.2 -179.407 3095.35 PRESSURE: 486 -7373.97 257.201 286.324 257.201 -6840.13 290.43 286.324 290.43 -7069.76 GPRESSURE: 486 -7220.89 215.707 252.92 272.841 -6723.67 266.981 299.45 229.17 -6981.79 ENERGY: 486 1159.5038 880.1385 350.6794 0.0000 -39170.5781 3488.5544 0.0000 0.0000 0.0000 -33291.7020 0.0000 -33291.7020 -33291.7020 0.0000 -7094.6186 -6975.4486 104270.9078 -7094.6186 -6975.4486 LINE MINIMIZER BRACKET: DX 0.000525464 4.13592e-06 DU -10.9217 0.000297673 DUDX -41248.2 -179.407 147.745 LINE MINIMIZER REDUCING GRADIENT FROM 118350 TO 118.35 PRESSURE: 487 -7331.83 221.859 306.528 221.859 -6810.01 262.967 306.528 262.967 -7029.96 GPRESSURE: 487 -7085.11 229.234 278.577 258.677 -6669.27 221.748 298.864 209.154 -6873.31 ENERGY: 487 1158.6657 872.3880 350.4436 0.0000 -39282.9804 3542.9354 0.0000 0.0000 0.0000 -33358.5477 0.0000 -33358.5477 -33358.5477 0.0000 -7057.2645 -6875.8979 104270.9078 -7057.2645 -6875.8979 PRESSURE: 488 -7434.87 191.891 318.617 191.891 -6909.21 226.201 318.617 226.201 -7133.31 GPRESSURE: 488 -6940.64 243.786 298.095 243.71 -6602.43 174.143 293.059 186.043 -6764.75 ENERGY: 488 1200.2084 893.2744 350.3483 0.0000 -39397.9234 3606.7413 0.0000 0.0000 0.0000 -33347.3509 0.0000 -33347.3509 -33347.3509 0.0000 -7159.1306 -6769.2709 104270.9078 -7159.1306 -6769.2709 LINE MINIMIZER BRACKET: DX 0.000889159 0.000889159 DU -66.8457 11.1968 DUDX -118350 -31731.9 57489.7 PRESSURE: 489 -7352.04 210.434 311.767 210.434 -6830.79 250.962 311.767 250.962 -7050.69 GPRESSURE: 489 -7034.55 234.282 286.301 253.384 -6646.89 205.054 297.445 201.322 -6834.61 ENERGY: 489 1168.6069 876.5591 350.3930 0.0000 -39323.8348 3564.6438 0.0000 0.0000 0.0000 -33363.6321 0.0000 -33363.6321 -33363.6321 0.0000 -7077.8383 -6838.6810 104270.9078 -7077.8383 -6838.6810 LINE MINIMIZER BRACKET: DX 0.000318275 0.000570884 DU -5.08446 16.2812 DUDX -31731.9 -184.988 57489.7 PRESSURE: 490 -7357.63 208.469 312.603 208.469 -6836.27 248.693 312.603 248.693 -7056.35 GPRESSURE: 490 -7025.36 235.21 287.605 252.431 -6642.7 202.039 297.121 199.885 -6827.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 1170.9670 877.6966 350.3858 0.0000 -39331.1992 3568.6682 0.0000 0.0000 0.0000 -33363.4816 0.0000 -33363.4816 -33363.4816 0.0000 -7083.4193 -6831.9117 104270.9078 -7083.4193 -6831.9117 LINE MINIMIZER BRACKET: DX 0.000318275 5.70884e-05 DU -5.08446 0.150519 DUDX -31731.9 -184.988 5514.74 PRESSURE: 491 -7352.57 210.235 311.858 210.235 -6831.31 250.738 311.858 250.738 -7051.24 GPRESSURE: 491 -7033.64 234.374 286.438 253.287 -6646.47 204.754 297.419 201.18 -6833.92 ENERGY: 491 1168.8350 876.6675 350.3922 0.0000 -39324.5716 3565.0444 0.0000 0.0000 0.0000 -33363.6325 0.0000 -33363.6325 -33363.6325 0.0000 -7078.3745 -6838.0093 104270.9078 -7078.3745 -6838.0093 LINE MINIMIZER BRACKET: DX 5.70884e-06 5.13796e-05 DU -0.000355665 0.150874 DUDX -184.988 384.358 5514.74 LINE MINIMIZER REDUCING GRADIENT FROM 99988.5 TO 99.9885 PRESSURE: 492 -7301.75 206.154 288.453 206.154 -6725.66 220.528 288.453 220.528 -6988.92 GPRESSURE: 492 -7032.46 211.581 265.97 229.466 -6573.5 200.316 275.128 192.084 -6810.61 ENERGY: 492 1162.8830 869.6987 350.1023 0.0000 -39371.1560 3586.9644 0.0000 0.0000 0.0000 -33401.5075 0.0000 -33401.5075 -33401.5075 0.0000 -7005.4434 -6805.5211 104270.9078 -7005.4434 -6805.5211 PRESSURE: 493 -7281.56 202.427 264.337 202.427 -6649.94 191.191 264.337 191.191 -6956.01 GPRESSURE: 493 -7028.88 188.849 244.915 205.868 -6499.42 196.22 252.317 183.113 -6786.82 ENERGY: 493 1167.8757 868.6836 349.8427 0.0000 -39418.2495 3610.9894 0.0000 0.0000 0.0000 -33420.8581 0.0000 -33420.8581 -33420.8581 0.0000 -6962.5057 -6771.7072 104270.9078 -6962.5057 -6771.7072 PRESSURE: 494 -7331.29 196.372 213.791 196.372 -6587.57 134.423 213.791 134.423 -6977.01 GPRESSURE: 494 -7012.54 143.867 200.393 159.338 -6346.93 188.219 204.091 164.799 -6736.82 ENERGY: 494 1210.4840 884.6101 349.4281 0.0000 -39513.8949 3665.7504 0.0000 0.0000 0.0000 -33403.6223 0.0000 -33403.6223 -33403.6223 0.0000 -6965.2926 -6698.7622 104270.9078 -6965.2926 -6698.7622 LINE MINIMIZER BRACKET: DX 0.000471443 0.000942887 DU -19.3506 17.2358 DUDX -60697.3 -21355.3 58142.5 PRESSURE: 495 -7283.14 200.607 251.01 200.607 -6621.41 175.694 251.01 175.694 -6950.33 GPRESSURE: 495 -7025.7 176.661 233.246 193.255 -6458.88 194.09 239.698 178.279 -6773.71 ENERGY: 495 1175.0764 870.6142 349.7166 0.0000 -39443.8136 3624.8381 0.0000 0.0000 0.0000 -33423.5683 0.0000 -33423.5683 -33423.5683 0.0000 -6951.6292 -6752.7636 104270.9078 -6951.6292 -6752.7636 LINE MINIMIZER BRACKET: DX 0.000254012 0.000688874 DU -2.71025 19.9461 DUDX -21355.3 -80.473 58142.5 LINE MINIMIZER REDUCING GRADIENT FROM 93271 TO 93.271 PRESSURE: 496 -7171.27 181.776 229.204 181.776 -6558.85 147.389 229.204 147.389 -6862.8 GPRESSURE: 496 -6997.44 176.826 228.345 186.869 -6434.17 169.917 231.277 159.133 -6755.31 ENERGY: 496 1169.0059 863.4611 349.2249 0.0000 -39486.2835 3644.3001 0.0000 0.0000 0.0000 -33460.2914 0.0000 -33460.2914 -33460.2914 0.0000 -6864.3081 -6728.9715 104270.9078 -6864.3081 -6728.9715 PRESSURE: 497 -7086.65 163.764 207.378 163.764 -6522.83 117.889 207.378 117.889 -6802.08 GPRESSURE: 497 -6967.04 177.353 223.761 180.384 -6406.82 145.287 222.888 139.4 -6737.3 ENERGY: 497 1171.8259 860.7000 348.7668 0.0000 -39529.1916 3665.6305 0.0000 0.0000 0.0000 -33482.2684 0.0000 -33482.2684 -33482.2684 0.0000 -6803.8552 -6703.7215 104270.9078 -6803.8552 -6703.7215 PRESSURE: 498 -6998.25 130.803 164.196 130.803 -6531.09 55.2088 164.196 55.2088 -6761.12 GPRESSURE: 498 -6899.36 179.52 215.346 166.977 -6344.24 94.452 205.995 97.9541 -6702.42 ENERGY: 498 1204.7255 868.2832 347.9651 0.0000 -39616.3916 3714.0997 0.0000 0.0000 0.0000 -33481.3182 0.0000 -33481.3182 -33481.3182 0.0000 -6763.4866 -6648.6758 104270.9078 -6763.4866 -6648.6758 LINE MINIMIZER BRACKET: DX 0.000472109 0.000944219 DU -21.977 0.950215 DUDX -62219.1 -30854.6 33257.7 PRESSURE: 499 -7030.51 147.24 186.378 147.24 -6513.45 88.1851 186.378 88.1851 -6768.93 GPRESSURE: 499 -6935.51 178.21 219.608 173.968 -6377.88 120.972 214.774 119.702 -6720.31 ENERGY: 499 1183.1578 862.1964 348.3585 0.0000 -39571.1898 3688.1136 0.0000 0.0000 0.0000 -33489.3636 0.0000 -33489.3636 -33489.3636 0.0000 -6770.9628 -6677.9009 104270.9078 -6770.9628 -6677.9009 LINE MINIMIZER BRACKET: DX 0.000457197 0.000487021 DU -7.09521 8.04543 DUDX -30854.6 -77.6493 33257.7 LINE MINIMIZER REDUCING GRADIENT FROM 106812 TO 106.812 PRESSURE: 500 -6999.63 135.078 175.116 135.078 -6486.91 84.1786 175.116 84.1786 -6712.55 GPRESSURE: 500 -6879.28 179.412 206.318 165.922 -6360.71 103.336 194.786 116.467 -6652.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 1177.6835 859.9548 347.7491 0.0000 -39622.1906 3708.8490 0.0000 0.0000 0.0000 -33527.9543 0.0000 -33527.9543 -33527.9543 0.0000 -6733.0310 -6630.8083 104270.9078 -6733.0310 -6630.8083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 501 -6999.65 124.715 163.904 124.715 -6490.09 80.0614 163.904 80.0614 -6686.85 GPRESSURE: 501 -6819.35 180.932 193.434 157.751 -6341.29 85.5511 174.937 112.931 -6582.81 ENERGY: 501 1181.1576 861.9143 347.2015 0.0000 -39673.7396 3731.6695 0.0000 0.0000 0.0000 -33551.7967 0.0000 -33551.7967 -33551.7967 0.0000 -6725.5318 -6581.1524 104270.9078 -6725.5318 -6581.1524 PRESSURE: 502 -7090.59 110.127 143.053 110.127 -6586.56 71.4257 143.053 71.4257 -6727.34 GPRESSURE: 502 -6687.54 184.829 168.87 141.012 -6295.43 49.4774 135.714 104.81 -6437.75 ENERGY: 502 1215.6833 878.4418 346.3065 0.0000 -39778.5135 3783.8021 0.0000 0.0000 0.0000 -33554.2798 0.0000 -33554.2798 -33554.2798 0.0000 -6801.4963 -6473.5720 104270.9078 -6801.4963 -6473.5720 PRESSURE: 503 -7624.6 105.65 113.398 105.65 -7142.3 47.8399 113.398 47.8399 -7172.47 GPRESSURE: 503 -6368.22 193.225 122.016 103.468 -6167.59 -27.9852 56.9953 80.353 -6117.96 ENERGY: 503 1404.8796 961.5292 345.3889 0.0000 -39994.7684 3916.3236 0.0000 0.0000 0.0000 -33366.6472 0.0000 -33366.6472 -33366.6472 0.0000 -7313.1202 -6217.9263 104270.9078 -7313.1202 -6217.9263 LINE MINIMIZER BRACKET: DX 0.000859438 0.00171888 DU -2.48316 187.633 DUDX -38196.1 32937.4 189095 PRESSURE: 504 -7033.9 115.804 152.314 115.804 -6527.28 75.5108 152.314 75.5108 -6693.53 GPRESSURE: 504 -6750.21 182.938 180.016 148.81 -6317.78 66.1847 153.711 108.764 -6505.44 ENERGY: 504 1195.1594 868.7587 346.6836 0.0000 -39730.0758 3758.7399 0.0000 0.0000 0.0000 -33560.7341 0.0000 -33560.7341 -33560.7341 0.0000 -6751.5699 -6524.4769 104270.9078 -6751.5699 -6524.4769 LINE MINIMIZER BRACKET: DX 0.000464374 0.000395064 DU -8.93746 6.4543 DUDX -38196.1 -180.421 32937.4 PRESSURE: 505 -7038.45 115.158 151.362 115.158 -6532.07 75.1035 151.362 75.1035 -6695.75 GPRESSURE: 505 -6744.12 183.121 178.893 148.04 -6315.65 64.5157 151.913 108.379 -6498.75 ENERGY: 505 1196.8511 869.5675 346.6432 0.0000 -39734.8998 3761.1610 0.0000 0.0000 0.0000 -33560.6770 0.0000 -33560.6770 -33560.6770 0.0000 -6755.4216 -6519.5074 104270.9078 -6755.4216 -6519.5074 LINE MINIMIZER BRACKET: DX 0.000464374 3.95064e-05 DU -8.93746 0.0570796 DUDX -38196.1 -180.421 3096.26 PRESSURE: 506 -7034.35 115.739 152.219 115.739 -6527.75 75.4719 152.219 75.4719 -6693.74 GPRESSURE: 506 -6749.61 182.957 179.904 148.734 -6317.56 66.0195 153.533 108.728 -6504.77 ENERGY: 506 1195.3250 868.8380 346.6796 0.0000 -39730.5581 3758.9812 0.0000 0.0000 0.0000 -33560.7344 0.0000 -33560.7344 -33560.7344 0.0000 -6751.9442 -6523.9817 104270.9078 -6751.9442 -6523.9817 LINE MINIMIZER BRACKET: DX 3.95064e-06 3.55558e-05 DU -0.000248643 0.0573282 DUDX -180.421 146.91 3096.26 LINE MINIMIZER REDUCING GRADIENT FROM 111806 TO 111.806 PRESSURE: 507 -6974.15 153.318 123.117 153.318 -6418.08 58.8414 123.117 58.8414 -6622.06 GPRESSURE: 507 -6674.51 184.042 128.897 149.498 -6213.54 43.1775 106.232 79.8574 -6380.96 ENERGY: 507 1188.3052 872.7952 345.7441 0.0000 -39831.6773 3806.1686 0.0000 0.0000 0.0000 -33618.6641 0.0000 -33618.6641 -33618.6641 0.0000 -6671.4294 -6423.0038 104270.9078 -6671.4294 -6423.0038 PRESSURE: 508 -7047.94 188.322 93.7824 188.322 -6448.1 47.8746 93.7824 47.8746 -6673.15 GPRESSURE: 508 -6586.7 184.08 77.9624 148.352 -6109.39 21.4111 59.9368 53.4208 -6242.22 ENERGY: 508 1220.8168 898.9896 345.0823 0.0000 -39934.9775 3862.7637 0.0000 0.0000 0.0000 -33607.3250 0.0000 -33607.3250 -33607.3250 0.0000 -6723.0638 -6312.7681 104270.9078 -6723.0638 -6312.7681 LINE MINIMIZER BRACKET: DX 0.000827164 0.000827164 DU -57.9298 11.3391 DUDX -111806 -28319.7 56000.4 PRESSURE: 509 -6984.16 165.389 113.233 165.389 -6412.68 54.5233 113.233 54.5233 -6625.68 GPRESSURE: 509 -6646.49 184.23 111.76 149.385 -6178.62 35.7522 90.5596 70.7276 -6335.96 ENERGY: 509 1194.8565 879.1142 345.4893 0.0000 -39866.2435 3824.1566 0.0000 0.0000 0.0000 -33622.6269 0.0000 -33622.6269 -33622.6269 0.0000 -6674.1739 -6387.0242 104270.9078 -6674.1739 -6387.0242 LINE MINIMIZER BRACKET: DX 0.000278683 0.000548481 DU -3.96279 15.3019 DUDX -28319.7 -92.0352 56000.4 LINE MINIMIZER REDUCING GRADIENT FROM 88689 TO 88.689 PRESSURE: 510 -6817.78 186.238 111.688 186.238 -6285.36 52.9907 111.688 52.9907 -6510.19 GPRESSURE: 510 -6608.54 205.831 108.644 169.979 -6122.68 57.7131 84.5762 79.0058 -6324.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 1183.6651 874.3185 345.2242 0.0000 -39900.7955 3842.0329 0.0000 0.0000 0.0000 -33655.5548 0.0000 -33655.5548 -33655.5548 0.0000 -6537.7771 -6351.9523 104270.9078 -6537.7771 -6351.9523 PRESSURE: 511 -6679.2 206.628 110.228 206.628 -6184.97 51.5752 110.228 51.5752 -6419.55 GPRESSURE: 511 -6568.91 226.949 105.725 189.801 -6065.66 79.5369 78.6156 87.4682 -6310.5 ENERGY: 511 1181.4477 873.7203 345.0016 0.0000 -39935.7465 3861.7148 0.0000 0.0000 0.0000 -33673.8622 0.0000 -33673.8622 -33673.8622 0.0000 -6427.9033 -6315.0221 104270.9078 -6427.9033 -6315.0221 PRESSURE: 512 -6484.87 246.429 107.647 246.429 -6064.15 49.5076 107.647 49.5076 -6312.04 GPRESSURE: 512 -6483.75 267.423 100.408 226.827 -5947.93 122.864 66.5675 104.838 -6273.07 ENERGY: 512 1203.5025 885.1884 344.6902 0.0000 -40006.8204 3906.6680 0.0000 0.0000 0.0000 -33666.7712 0.0000 -33666.7712 -33666.7712 0.0000 -6287.0209 -6234.9191 104270.9078 -6287.0209 -6234.9191 LINE MINIMIZER BRACKET: DX 0.000454193 0.000908386 DU -18.3073 7.09097 DUDX -56381.7 -24256.7 39891.3 PRESSURE: 513 -6592.68 221.8 109.205 221.8 -6126.74 50.6424 109.205 50.6424 -6367.37 GPRESSURE: 513 -6537.63 242.545 103.648 204.223 -6021.69 95.9687 74.1012 93.9709 -6297.83 ENERGY: 513 1185.6582 876.0685 344.8624 0.0000 -39962.4429 3877.8293 0.0000 0.0000 0.0000 -33678.0245 0.0000 -33678.0245 -33678.0245 0.0000 -6362.2644 -6285.7189 104270.9078 -6362.2644 -6285.7189 LINE MINIMIZER BRACKET: DX 0.000343614 0.000564772 DU -4.16237 11.2533 DUDX -24256.7 -5.96269 39891.3 LINE MINIMIZER REDUCING GRADIENT FROM 96994.6 TO 96.9946 PRESSURE: 514 -6537.27 230.528 93.3891 230.528 -6042.35 72.7038 93.3891 72.7038 -6280 GPRESSURE: 514 -6512.15 248.93 91.8517 211.938 -5984.86 120.947 60.9408 119.488 -6259.84 ENERGY: 514 1178.6331 872.0363 344.4069 0.0000 -40001.9790 3894.5653 0.0000 0.0000 0.0000 -33712.3374 0.0000 -33712.3374 -33712.3374 0.0000 -6286.5424 -6252.2833 104270.9078 -6286.5424 -6252.2833 PRESSURE: 515 -6510.2 239.945 77.4675 239.945 -5986.1 94.6284 77.4675 94.6284 -6219.22 GPRESSURE: 515 -6484.14 255.288 80.33 219.421 -5946.4 145.551 47.8271 144.734 -6220.02 ENERGY: 515 1178.6285 872.4922 344.0070 0.0000 -40041.9234 3913.1732 0.0000 0.0000 0.0000 -33733.6226 0.0000 -33733.6226 -33733.6226 0.0000 -6238.5089 -6216.8524 104270.9078 -6238.5089 -6216.8524 PRESSURE: 516 -6541.01 261.125 45.6736 261.125 -5957.62 138.424 45.6736 138.424 -6177.69 GPRESSURE: 516 -6420.37 267.62 58.2105 233.283 -5864.21 193.976 21.8406 194.699 -6134.89 ENERGY: 516 1199.9963 886.8490 343.3815 0.0000 -40123.0737 3956.1207 0.0000 0.0000 0.0000 -33736.7262 0.0000 -33736.7262 -33736.7262 0.0000 -6225.4385 -6139.8255 104270.9078 -6225.4385 -6139.8255 PRESSURE: 517 -6938.65 313.136 -15.9307 313.136 -6232.78 226.157 -15.9307 226.157 -6414.73 GPRESSURE: 517 -6256.58 287.493 18.0044 252.464 -5674.26 288.302 -29.0321 292.994 -5939.86 ENERGY: 517 1333.3219 968.8641 342.8630 0.0000 -40290.4077 4066.2982 0.0000 0.0000 0.0000 -33579.0605 0.0000 -33579.0605 -33579.0605 0.0000 -6528.7186 -5956.9024 104270.9078 -6528.7186 -5956.9024 LINE MINIMIZER BRACKET: DX 0.000841195 0.00168239 DU -3.10359 157.666 DUDX -35084.8 27964.6 161632 PRESSURE: 518 -6513.45 251.364 59.6514 251.364 -5956.43 119.066 59.6514 119.066 -6182.88 GPRESSURE: 518 -6449.85 262.262 67.7924 227.379 -5901.43 172.696 33.242 172.701 -6173.42 ENERGY: 518 1187.0018 878.3002 343.6285 0.0000 -40087.0193 3936.1948 0.0000 0.0000 0.0000 -33741.8939 0.0000 -33741.8939 -33741.8939 0.0000 -6217.5881 -6174.8987 104270.9078 -6217.5881 -6174.8987 LINE MINIMIZER BRACKET: DX 0.000469621 0.000371574 DU -8.27131 5.16772 DUDX -35084.8 -93.1461 27964.6 LINE MINIMIZER REDUCING GRADIENT FROM 95334.3 TO 95.3343 PRESSURE: 519 -6603.79 258.509 14.9435 258.509 -5990.4 135.75 14.9435 135.75 -6249.95 GPRESSURE: 519 -6430 246.079 38.7771 222.681 -5874.72 148.978 13.389 165.5 -6110.01 ENERGY: 519 1190.3909 884.5407 342.5282 0.0000 -40179.0901 3970.9056 0.0000 0.0000 0.0000 -33790.7247 0.0000 -33790.7247 -33790.7247 0.0000 -6281.3830 -6138.2425 104270.9078 -6281.3830 -6138.2425 PRESSURE: 520 -6815.05 267.826 -28.3329 267.826 -6137.02 152.153 -28.3329 152.153 -6431.01 GPRESSURE: 520 -6407.49 228.309 8.1628 216.002 -5839.06 127.441 -8.05401 160.53 -6041.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 1230.4853 909.7158 341.7322 0.0000 -40272.6740 4013.1451 0.0000 0.0000 0.0000 -33777.5955 0.0000 -33777.5955 -33777.5955 0.0000 -6461.0267 -6095.9726 104270.9078 -6461.0267 -6095.9726 LINE MINIMIZER BRACKET: DX 0.000834367 0.000834367 DU -48.8308 13.1292 DUDX -95334.3 -21577.2 53377.4 PRESSURE: 521 -6652.48 260.959 2.24438 260.959 -6021.29 140.507 2.24438 140.507 -6290.61 GPRESSURE: 521 -6423.82 241.146 30.0784 220.993 -5865.4 142.515 7.34048 163.826 -6090.74 ENERGY: 521 1198.1843 889.8712 342.2674 0.0000 -40205.9945 3982.3285 0.0000 0.0000 0.0000 -33793.3432 0.0000 -33793.3432 -33793.3432 0.0000 -6321.4610 -6126.6518 104270.9078 -6321.4610 -6126.6518 LINE MINIMIZER BRACKET: DX 0.000241249 0.000593118 DU -2.6185 15.7477 DUDX -21577.2 -69.1416 53377.4 LINE MINIMIZER REDUCING GRADIENT FROM 81270.1 TO 81.2701 PRESSURE: 522 -6587.36 272.89 1.46496 272.89 -5992.89 155.309 1.46496 155.309 -6283.09 GPRESSURE: 522 -6403.69 250.417 30.8421 229.841 -5849.42 156.809 2.51452 182.407 -6104.45 ENERGY: 522 1195.9539 885.5618 341.8732 0.0000 -40240.5349 3994.1444 0.0000 0.0000 0.0000 -33823.0016 0.0000 -33823.0016 -33823.0016 0.0000 -6287.7832 -6119.1890 104270.9078 -6287.7832 -6119.1890 PRESSURE: 523 -6545.79 284.876 0.253261 284.876 -5989.1 170.053 0.253261 170.053 -6300.51 GPRESSURE: 523 -6381.5 259.322 31.2069 238.476 -5831.43 171.31 -2.55989 201.4 -6116.27 ENERGY: 523 1201.2454 884.7840 341.5090 0.0000 -40275.3506 4007.5456 0.0000 0.0000 0.0000 -33840.2666 0.0000 -33840.2666 -33840.2666 0.0000 -6278.4685 -6109.7328 104270.9078 -6278.4685 -6109.7328 PRESSURE: 524 -6533.29 309.333 -3.56569 309.333 -6054.88 199.325 -3.56569 199.325 -6409.93 GPRESSURE: 524 -6330.75 275.782 30.6227 254.98 -5788.86 200.84 -13.4213 240.451 -6134.04 ENERGY: 524 1234.5369 893.8196 340.8797 0.0000 -40345.8189 4039.2136 0.0000 0.0000 0.0000 -33837.3692 0.0000 -33837.3692 -33837.3692 0.0000 -6332.7020 -6084.5511 104270.9078 -6332.7020 -6084.5511 LINE MINIMIZER BRACKET: DX 0.000440855 0.000881709 DU -17.2649 2.89732 DUDX -53210.1 -25072.4 31800.8 PRESSURE: 525 -6528.66 295.598 -1.23627 295.598 -6006.1 182.993 -1.23627 182.993 -6336.66 GPRESSURE: 525 -6360.13 266.858 31.136 245.927 -5813.69 184.244 -7.28147 218.464 -6125.13 ENERGY: 525 1212.2091 887.0377 341.2138 0.0000 -40306.3609 4020.7350 0.0000 0.0000 0.0000 -33845.1653 0.0000 -33845.1653 -33845.1653 0.0000 -6290.4716 -6099.6476 104270.9078 -6290.4716 -6099.6476 LINE MINIMIZER BRACKET: DX 0.000389771 0.000491939 DU -4.89871 7.79603 DUDX -25072.4 -57.4796 31800.8 LINE MINIMIZER REDUCING GRADIENT FROM 88506.5 TO 88.5065 PRESSURE: 526 -6463.44 288.418 -10.8516 288.418 -5935.08 213.707 -10.8516 213.707 -6269.93 GPRESSURE: 526 -6358.18 259.576 14.9357 244.089 -5806.74 214.374 -20.0857 257.094 -6136.85 ENERGY: 526 1204.9234 881.5585 340.7260 0.0000 -40334.2367 4031.3576 0.0000 0.0000 0.0000 -33875.6711 0.0000 -33875.6711 -33875.6711 0.0000 -6222.8200 -6100.5909 104270.9078 -6222.8200 -6100.5909 PRESSURE: 527 -6423.83 282.313 -20.4196 282.313 -5888.35 244.135 -20.4196 244.135 -6229.86 GPRESSURE: 527 -6353.74 252.063 -1.42181 241.841 -5796.7 244.1 -33.2612 295.386 -6146.43 ENERGY: 527 1203.8693 880.0975 340.2791 0.0000 -40362.4198 4043.7252 0.0000 0.0000 0.0000 -33894.4486 0.0000 -33894.4486 -33894.4486 0.0000 -6180.6816 -6098.9586 104270.9078 -6180.6816 -6098.9586 PRESSURE: 528 -6420.75 273.448 -39.1287 273.448 -5867.69 304.081 -39.1287 304.081 -6229.81 GPRESSURE: 528 -6337.12 236.21 -34.5336 236.083 -5766.97 302.076 -60.4581 370.751 -6159.16 ENERGY: 528 1220.6142 889.1963 339.5162 0.0000 -40419.6895 4073.7513 0.0000 0.0000 0.0000 -33896.6115 0.0000 -33896.6115 -33896.6115 0.0000 -6172.7498 -6087.7490 104270.9078 -6172.7498 -6087.7490 PRESSURE: 529 -6714.58 268.709 -73.6768 268.709 -6116.27 421.854 -73.6768 421.854 -6550.87 GPRESSURE: 529 -6269.72 199.576 -102.898 218.515 -5664.31 412.189 -117.521 516.361 -6158.08 ENERGY: 529 1333.4892 954.8331 338.5530 0.0000 -40537.8409 4155.8687 0.0000 0.0000 0.0000 -33755.0968 0.0000 -33755.0968 -33755.0968 0.0000 -6460.5740 -6030.7029 104270.9078 -6460.5740 -6030.7029 LINE MINIMIZER BRACKET: DX 0.000822073 0.00164415 DU -2.16284 141.515 DUDX -31388.7 26317.2 147566 PRESSURE: 530 -6409.62 276.951 -30.6841 276.951 -5865.04 276.953 -30.6841 276.953 -6216.54 GPRESSURE: 530 -6345.99 243.594 -19.3869 238.945 -5782.11 275.955 -47.9395 336.682 -6154.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 1209.8588 883.0784 339.8408 0.0000 -40393.5044 4059.2208 0.0000 0.0000 0.0000 -33901.5055 0.0000 -33901.5055 -33901.5055 0.0000 -6163.7367 -6094.1651 104270.9078 -6163.7367 -6094.1651 LINE MINIMIZER BRACKET: DX 0.000448393 0.000373679 DU -7.05689 4.89406 DUDX -31388.7 -52.4249 26317.2 LINE MINIMIZER REDUCING GRADIENT FROM 86699.8 TO 86.6998 PRESSURE: 531 -6419.86 231.85 -64.9089 231.85 -5849.27 289.03 -64.9089 289.03 -6220.37 GPRESSURE: 531 -6348.17 196.928 -72.1858 221.481 -5805.27 272.529 -68.8459 340.733 -6137.88 ENERGY: 531 1202.7454 888.6240 338.3740 0.0000 -40455.9635 4084.1054 0.0000 0.0000 0.0000 -33942.1148 0.0000 -33942.1148 -33942.1148 0.0000 -6163.1652 -6097.1064 104270.9078 -6163.1652 -6097.1064 PRESSURE: 532 -6537.37 190.425 -96.6385 190.425 -5940.31 299.564 -96.6385 299.564 -6331.36 GPRESSURE: 532 -6344.36 149.187 -126.214 202.14 -5823.92 269.705 -91.6412 345.083 -6112.27 ENERGY: 532 1234.4183 910.2947 337.0816 0.0000 -40519.6819 4115.8371 0.0000 0.0000 0.0000 -33922.0502 0.0000 -33922.0502 -33922.0502 0.0000 -6269.6796 -6093.5156 104270.9078 -6269.6796 -6093.5156 LINE MINIMIZER BRACKET: DX 0.000816784 0.000816784 DU -40.6092 20.0646 DUDX -86699.8 -12685 62009.8 PRESSURE: 533 -6432.29 224.541 -70.5134 224.541 -5857.23 290.901 -70.5134 290.901 -6231.65 GPRESSURE: 533 -6347.93 188.88 -81.3057 218.324 -5808.79 271.996 -72.607 341.439 -6134.13 ENERGY: 533 1205.3918 891.1714 338.1413 0.0000 -40466.7176 4089.0187 0.0000 0.0000 0.0000 -33942.9944 0.0000 -33942.9944 -33942.9944 0.0000 -6173.7242 -6096.9477 104270.9078 -6173.7242 -6096.9477 LINE MINIMIZER BRACKET: DX 0.000139072 0.000677712 DU -0.879644 20.9442 DUDX -12685 -38.0214 62009.8 LINE MINIMIZER REDUCING GRADIENT FROM 60331 TO 60.331 PRESSURE: 534 -6414.97 229.718 -67.8042 229.718 -5870.46 288.435 -67.8042 288.435 -6246.92 GPRESSURE: 534 -6325.24 195.527 -84.2475 229.976 -5815.68 275.108 -77.9409 339.749 -6130.4 ENERGY: 534 1205.6475 890.4585 337.5319 0.0000 -40496.3504 4095.5739 0.0000 0.0000 0.0000 -33967.1386 0.0000 -33967.1386 -33967.1386 0.0000 -6177.4477 -6090.4404 104270.9078 -6177.4477 -6090.4404 PRESSURE: 535 -6415.92 235.149 -64.6842 235.149 -5902.6 285.938 -64.6842 285.938 -6281.22 GPRESSURE: 535 -6301.32 202.252 -87.1254 241.471 -5821.74 278.075 -83.0183 337.911 -6125.1 ENERGY: 535 1211.6926 892.1969 336.9461 0.0000 -40526.2239 4103.2105 0.0000 0.0000 0.0000 -33982.1778 0.0000 -33982.1778 -33982.1778 0.0000 -6199.9126 -6082.7186 104270.9078 -6199.9126 -6082.7186 PRESSURE: 536 -6471.91 246.601 -57.1962 246.601 -6023.22 281.049 -57.1962 281.049 -6406.34 GPRESSURE: 536 -6249.13 215.731 -92.7467 263.835 -5830.77 283.507 -92.4487 333.749 -6109.1 ENERGY: 536 1241.2330 902.9935 335.8494 0.0000 -40586.5956 4121.7784 0.0000 0.0000 0.0000 -33984.7413 0.0000 -33984.7413 -33984.7413 0.0000 -6300.4889 -6063.0012 104270.9078 -6300.4889 -6063.0012 PRESSURE: 537 -6799.23 271.255 -36.5438 271.255 -6489.52 273.859 -36.5438 273.859 -6883.91 GPRESSURE: 537 -6126.87 242.124 -103.327 305.664 -5834.8 292.784 -108.283 323.942 -6055.57 ENERGY: 537 1371.6774 953.6000 333.9808 0.0000 -40710.0645 4172.6105 0.0000 0.0000 0.0000 -33878.1957 0.0000 -33878.1957 -33878.1957 0.0000 -6724.2218 -6005.7476 104270.9078 -6724.2218 -6005.7476 LINE MINIMIZER BRACKET: DX 0.0009515 0.001903 DU -2.56357 106.546 DUDX -21982.7 16624.2 95976.8 PRESSURE: 538 -6438.98 241.543 -60.6177 241.543 -5962.09 283.122 -60.6177 283.122 -6343.2 GPRESSURE: 538 -6272.29 209.893 -90.3379 254.278 -5827.37 281.26 -88.4974 335.628 -6116.82 ENERGY: 538 1225.6589 897.1550 336.3087 0.0000 -40560.5082 4113.2456 0.0000 0.0000 0.0000 -33988.1401 0.0000 -33988.1401 -33988.1401 0.0000 -6248.0898 -6072.1586 104270.9078 -6248.0898 -6072.1586 LINE MINIMIZER BRACKET: DX 0.0005421 0.0004094 DU -5.96231 3.39875 DUDX -21982.7 -40.6706 16624.2 LINE MINIMIZER REDUCING GRADIENT FROM 92564.8 TO 92.5648 PRESSURE: 539 -6467.14 254.895 -59.4832 254.895 -5975.54 294.874 -59.4832 294.874 -6323.37 GPRESSURE: 539 -6266.96 227.841 -104.938 268.203 -5804.99 296.958 -108.754 339.008 -6114.67 ENERGY: 539 1224.6627 898.0931 335.7029 0.0000 -40624.7836 4129.8250 0.0000 0.0000 0.0000 -34036.4998 0.0000 -34036.4998 -34036.4998 0.0000 -6255.3525 -6062.2075 104270.9078 -6255.3525 -6062.2075 PRESSURE: 540 -6602.06 267.211 -58.0013 267.211 -6091.23 306.916 -58.0013 306.916 -6415.04 GPRESSURE: 540 -6246.92 243.449 -121.422 278.296 -5766.71 311.149 -128.985 340.555 -6106.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 1247.7788 913.1596 335.2496 0.0000 -40690.2918 4153.3871 0.0000 0.0000 0.0000 -34040.7167 0.0000 -34040.7167 -34040.7167 0.0000 -6369.4426 -6040.1838 104270.9078 -6369.4426 -6040.1838 PRESSURE: 541 -7188.47 285.638 -52.914 285.638 -6625.61 336.274 -52.914 336.274 -6933.72 GPRESSURE: 541 -6160.31 267.2 -160.911 286.753 -5636.81 334.332 -169.888 337.857 -6070.38 ENERGY: 541 1370.6996 985.8542 334.8660 0.0000 -40824.8606 4222.4496 0.0000 0.0000 0.0000 -33910.9913 0.0000 -33910.9913 -33910.9913 0.0000 -6915.9304 -5955.8323 104270.9078 -6915.9304 -5955.8323 LINE MINIMIZER BRACKET: DX 0.000758749 0.0015175 DU -4.21693 129.725 DUDX -34836 24007.7 149034 PRESSURE: 542 -6534.45 262.369 -58.687 262.369 -6031.96 301.89 -58.687 301.89 -6364.39 GPRESSURE: 542 -6256.85 237.386 -114.512 274.647 -5784.22 305.55 -120.795 340.125 -6110.82 ENERGY: 542 1235.4434 905.3337 335.4141 0.0000 -40663.5486 4142.9670 0.0000 0.0000 0.0000 -34044.3903 0.0000 -34044.3903 -34044.3903 0.0000 -6310.2678 -6050.6323 104270.9078 -6310.2678 -6050.6323 LINE MINIMIZER BRACKET: DX 0.00045069 0.000308059 DU -7.89053 3.6736 DUDX -34836 -82.6436 24007.7 LINE MINIMIZER REDUCING GRADIENT FROM 77763 TO 77.763 PRESSURE: 543 -6363.55 223.01 -74.5313 223.01 -5872.38 278.339 -74.5313 278.339 -6206.11 GPRESSURE: 543 -6270.22 213.202 -131.744 250.178 -5777.92 264.672 -109.151 288.96 -6098.92 ENERGY: 543 1217.8045 904.5868 335.2446 0.0000 -40699.7136 4159.4387 0.0000 0.0000 0.0000 -34082.6389 0.0000 -34082.6389 -34082.6389 0.0000 -6147.3485 -6049.0206 104270.9078 -6147.3485 -6049.0206 PRESSURE: 544 -6296.19 183.732 -90.4589 183.732 -5804.51 253.683 -90.4589 253.683 -6151.76 GPRESSURE: 544 -6278.68 190.689 -147.908 226.935 -5762.86 223.631 -96.2658 237.617 -6081.95 ENERGY: 544 1234.2524 916.5769 335.2357 0.0000 -40736.9315 4181.7574 0.0000 0.0000 0.0000 -34069.1090 0.0000 -34069.1090 -34069.1090 0.0000 -6084.1550 -6041.1629 104270.9078 -6084.1550 -6041.1629 LINE MINIMIZER BRACKET: DX 0.000825204 0.000825204 DU -38.2486 13.5299 DUDX -77763 -14976.1 47807.1 PRESSURE: 545 -6338.11 213.626 -78.3508 213.626 -5847.88 272.52 -78.3508 272.52 -6183.66 GPRESSURE: 545 -6272.72 207.672 -135.705 244.517 -5775.14 254.883 -106.19 276.71 -6095.31 ENERGY: 545 1218.6408 906.2906 335.2276 0.0000 -40708.5004 4164.2282 0.0000 0.0000 0.0000 -34084.1133 0.0000 -34084.1133 -34084.1133 0.0000 -6123.2160 -6047.7243 104270.9078 -6123.2160 -6047.7243 LINE MINIMIZER BRACKET: DX 0.000196965 0.000628239 DU -1.47435 15.0042 DUDX -14976.1 -12.3203 47807.1 LINE MINIMIZER REDUCING GRADIENT FROM 65617.7 TO 65.6177 PRESSURE: 546 -6249.78 222.843 -77.1378 222.843 -5782.7 259.249 -77.1378 259.249 -6121.37 GPRESSURE: 546 -6258.03 212.284 -133.528 248.274 -5771.48 251.209 -98.8823 268.349 -6069.27 ENERGY: 546 1211.6850 902.1861 335.0546 0.0000 -40726.1643 4168.6327 0.0000 0.0000 0.0000 -34108.6059 0.0000 -34108.6059 -34108.6059 0.0000 -6051.2839 -6032.9262 104270.9078 -6051.2839 -6032.9262 PRESSURE: 547 -6181.39 232.325 -76.0322 232.325 -5736.97 245.79 -76.0322 245.79 -6080.05 GPRESSURE: 547 -6241.42 217.053 -131.425 252.143 -5766.15 247.453 -91.5249 259.752 -6041.63 ENERGY: 547 1209.4518 900.6195 334.9173 0.0000 -40744.0566 4174.1758 0.0000 0.0000 0.0000 -34124.8922 0.0000 -34124.8922 -34124.8922 0.0000 -5999.4689 -6016.3994 104270.9078 -5999.4689 -6016.3994 PRESSURE: 548 -6104.19 251.927 -73.8853 251.927 -5703.3 218.536 -73.8853 218.536 -6060.16 GPRESSURE: 548 -6202.19 226.915 -127.354 260.081 -5750 239.694 -76.6349 241.863 -5981.27 ENERGY: 548 1219.1864 905.1041 334.7528 0.0000 -40780.4909 4188.7366 0.0000 0.0000 0.0000 -34132.7110 0.0000 -34132.7110 -34132.7110 0.0000 -5955.8838 -5977.8206 104270.9078 -5955.8838 -5977.8206 PRESSURE: 549 -6187.65 292.5 -68.101 292.5 -5864.4 163.813 -68.101 163.813 -6271.07 GPRESSURE: 549 -6098.54 247.076 -119.153 275.784 -5693.63 222.777 -45.9564 202.946 -5838.24 ENERGY: 549 1296.8814 944.4925 334.8757 0.0000 -40855.9528 4232.3162 0.0000 0.0000 0.0000 -34047.3869 0.0000 -34047.3869 -34047.3869 0.0000 -6107.7090 -5876.8033 104270.9078 -6107.7090 -5876.8033 LINE MINIMIZER BRACKET: DX 0.00087177 0.00174354 DU -7.81886 85.3241 DUDX -27919.2 10066.2 88541.6 PRESSURE: 550 -6116.81 246.663 -74.4732 246.663 -5704.72 225.768 -74.4732 225.768 -6057.24 GPRESSURE: 550 -6213.28 224.262 -128.429 257.955 -5754.98 241.779 -80.6039 246.684 -5997.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 1214.7625 902.9307 334.7818 0.0000 -40770.7638 4184.4306 0.0000 0.0000 0.0000 -34133.8582 0.0000 -34133.8582 -34133.8582 0.0000 -5959.5896 -5988.7089 104270.9078 -5959.5896 -5988.7089 LINE MINIMIZER BRACKET: DX 0.000641264 0.000230506 DU -8.96599 1.14713 DUDX -27919.2 -28.4813 10066.2 LINE MINIMIZER REDUCING GRADIENT FROM 89066.2 TO 89.0662 PRESSURE: 551 -6326.21 283.56 -71.024 283.56 -5823.09 226.809 -71.024 226.809 -6155.26 GPRESSURE: 551 -6244.56 247.037 -137.342 284.311 -5744.77 263.365 -84.3742 249.437 -6005.4 ENERGY: 551 1221.8792 903.5477 334.8275 0.0000 -40835.0707 4198.0858 0.0000 0.0000 0.0000 -34176.7304 0.0000 -34176.7304 -34176.7304 0.0000 -6101.5159 -5998.2461 104270.9078 -6101.5159 -5998.2461 PRESSURE: 552 -6643.61 319.521 -68.7535 319.521 -6040.87 227.861 -68.7535 227.861 -6363.7 GPRESSURE: 552 -6264.6 267.559 -147.732 307.217 -5718.37 284.732 -89.5221 250.938 -6002.01 ENERGY: 552 1256.9803 915.8410 335.0234 0.0000 -40900.6489 4218.4247 0.0000 0.0000 0.0000 -34174.3796 0.0000 -34174.3796 -34174.3796 0.0000 -6349.3917 -5994.9934 104270.9078 -6349.3917 -5994.9934 LINE MINIMIZER BRACKET: DX 0.000731199 0.000731199 DU -42.8723 2.3509 DUDX -89066.2 -27985.7 34752.4 PRESSURE: 553 -6455.22 299.87 -69.8868 299.87 -5908.59 227.287 -69.8868 227.287 -6235.1 GPRESSURE: 553 -6255.02 256.552 -141.812 295.049 -5735.04 273.017 -86.4974 250.297 -6005.31 ENERGY: 553 1234.1122 907.6083 334.8969 0.0000 -40864.3280 4206.3611 0.0000 0.0000 0.0000 -34181.3496 0.0000 -34181.3496 -34181.3496 0.0000 -6199.6387 -5998.4537 104270.9078 -6199.6387 -5998.4537 LINE MINIMIZER BRACKET: DX 0.000327926 0.000403273 DU -4.61913 6.97002 DUDX -27985.7 -114.637 34752.4 PRESSURE: 554 -6472.58 301.854 -69.7475 301.854 -5920.46 227.339 -69.7475 227.339 -6246.45 GPRESSURE: 554 -6256.13 257.684 -142.369 296.315 -5733.6 274.191 -86.765 250.377 -6005.14 ENERGY: 554 1236.0082 908.2705 334.9075 0.0000 -40867.9415 4207.4730 0.0000 0.0000 0.0000 -34181.2824 0.0000 -34181.2824 -34181.2824 0.0000 -6213.1643 -5998.2876 104270.9078 -6213.1643 -5998.2876 LINE MINIMIZER BRACKET: DX 0.000327926 4.03273e-05 DU -4.61913 0.0671747 DUDX -27985.7 -114.637 3340.37 PRESSURE: 555 -6456.94 300.067 -69.8766 300.067 -5909.76 227.288 -69.8766 227.288 -6236.22 GPRESSURE: 555 -6255.13 256.664 -141.871 295.176 -5734.89 273.129 -86.5275 250.301 -6005.29 ENERGY: 555 1234.2979 907.6729 334.8979 0.0000 -40864.6891 4206.4714 0.0000 0.0000 0.0000 -34181.3491 0.0000 -34181.3491 -34181.3491 0.0000 -6200.9765 -5998.4387 104270.9078 -6200.9765 -5998.4387 LINE MINIMIZER BRACKET: DX 0.000327926 4.03273e-06 DU -4.61913 0.000516508 DUDX -27985.7 -114.637 230.56 PRESSURE: 556 -6455.63 299.914 -69.8834 299.914 -5908.87 227.287 -69.8834 227.287 -6235.37 GPRESSURE: 556 -6255.04 256.576 -141.824 295.077 -5735.01 273.043 -86.5032 250.298 -6005.3 ENERGY: 556 1234.1559 907.6236 334.8971 0.0000 -40864.4137 4206.3871 0.0000 0.0000 0.0000 -34181.3500 0.0000 -34181.3500 -34181.3500 0.0000 -6199.9563 -5998.4522 104270.9078 -6199.9563 -5998.4522 LINE MINIMIZER BRACKET: DX 9.5235e-07 3.08038e-06 DU -0.000426706 0.000943214 DUDX -114.637 -33.1259 230.56 LINE MINIMIZER REDUCING GRADIENT FROM 68587.2 TO 68.5872 PRESSURE: 557 -6470.78 282.757 -68.6468 282.757 -5910.43 225.838 -68.6468 225.838 -6230.75 GPRESSURE: 557 -6281.34 253.102 -141.226 299.86 -5749.02 258.786 -75.8684 226.61 -6044.5 ENERGY: 557 1231.7804 903.8830 334.9169 0.0000 -40886.7612 4211.7132 0.0000 0.0000 0.0000 -34204.4678 0.0000 -34204.4678 -34204.4678 0.0000 -6203.9861 -6024.9530 104270.9078 -6203.9861 -6024.9530 PRESSURE: 558 -6507.73 265.807 -67.8224 265.807 -5934.23 224.201 -67.8224 224.201 -6248.4 GPRESSURE: 558 -6305.59 249.522 -140.765 304.366 -5760.97 244.993 -65.3232 202.878 -6082.44 ENERGY: 558 1236.0651 902.8204 334.9635 0.0000 -40909.3825 4218.2688 0.0000 0.0000 0.0000 -34217.2648 0.0000 -34217.2648 -34217.2648 0.0000 -6230.1185 -6049.6664 104270.9078 -6230.1185 -6049.6664 PRESSURE: 559 -6647.05 232.368 -67.0795 232.368 -6047.44 220.391 -67.0795 220.391 -6350.32 GPRESSURE: 559 -6347.57 241.931 -140.086 312.431 -5778.19 218.691 -44.4137 155.167 -6154.26 ENERGY: 559 1264.1964 908.8677 335.1445 0.0000 -40955.4399 4235.1809 0.0000 0.0000 0.0000 -34212.0504 0.0000 -34212.0504 -34212.0504 0.0000 -6348.2688 -6093.3390 104270.9078 -6348.2688 -6093.3390 LINE MINIMIZER BRACKET: DX 0.000412777 0.000825555 DU -12.797 5.21437 DUDX -43495.1 -18554.8 31173.9 PRESSURE: 560 -6549.52 253.3 -67.4398 253.3 -5966.3 222.879 -67.4398 222.879 -6276.05 GPRESSURE: 560 -6322.32 246.792 -140.499 307.559 -5768.47 235.006 -57.5163 185.14 -6109.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 1243.5319 903.7924 335.0169 0.0000 -40926.4383 4223.9764 0.0000 0.0000 0.0000 -34220.1207 0.0000 -34220.1207 -34220.1207 0.0000 -6263.9588 -6066.8948 104270.9078 -6263.9588 -6066.8948 LINE MINIMIZER BRACKET: DX 0.000307949 0.000517606 DU -2.85594 8.0703 DUDX -18554.8 -2.3222 31173.9 LINE MINIMIZER REDUCING GRADIENT FROM 67308.3 TO 67.3083 PRESSURE: 561 -6436.59 247.901 -72.5931 247.901 -5887.62 209.097 -72.5931 209.097 -6196.98 GPRESSURE: 561 -6302.01 240.908 -143.282 308.478 -5763.23 222.105 -55.7423 173.027 -6080.86 ENERGY: 561 1233.3835 898.7817 334.6744 0.0000 -40937.6137 4227.7921 0.0000 0.0000 0.0000 -34242.9820 0.0000 -34242.9820 -34242.9820 0.0000 -6173.7290 -6048.7014 104270.9078 -6173.7290 -6048.7014 PRESSURE: 562 -6344.92 242.987 -78.9164 242.987 -5828.55 195.464 -78.9164 195.464 -6140.17 GPRESSURE: 562 -6279.95 234.712 -146.451 308.895 -5755.85 209.35 -54.3426 160.772 -6050.98 ENERGY: 562 1228.2262 896.5666 334.3788 0.0000 -40949.0337 4232.7808 0.0000 0.0000 0.0000 -34257.0812 0.0000 -34257.0812 -34257.0812 0.0000 -6104.5427 -6028.9282 104270.9078 -6104.5427 -6028.9282 PRESSURE: 563 -6225.29 234.701 -94.7299 234.701 -5768.81 168.278 -94.7299 168.278 -6093.38 GPRESSURE: 563 -6230.39 221.53 -153.953 308.382 -5734.38 184.143 -52.6472 135.688 -5988.51 ENERGY: 563 1232.9935 900.5385 333.9331 0.0000 -40972.6334 4246.3808 0.0000 0.0000 0.0000 -34258.7875 0.0000 -34258.7875 -34258.7875 0.0000 -6029.1603 -5984.4274 104270.9078 -6029.1603 -5984.4274 PRESSURE: 564 -6238.56 222.35 -136.035 222.35 -5878.9 111.807 -136.035 111.807 -6266.19 GPRESSURE: 564 -6106.18 190.76 -172.677 300.742 -5660.46 134.353 -52.7527 82.452 -5849.66 ENERGY: 564 1305.1931 942.0526 333.6425 0.0000 -41022.7580 4288.9824 0.0000 0.0000 0.0000 -34152.8873 0.0000 -34152.8873 -34152.8873 0.0000 -6127.8840 -5872.0963 104270.9078 -6127.8840 -5872.0963 LINE MINIMIZER BRACKET: DX 0.000809269 0.00161854 DU -1.70636 105.9 DUDX -24005.7 19949.6 112085 PRESSURE: 565 -6268.88 238.211 -87.0897 238.211 -5786.26 180.571 -87.0897 180.571 -6103.5 GPRESSURE: 565 -6253.72 227.631 -150.376 308.847 -5745.28 195.483 -53.2382 147.12 -6017.23 ENERGY: 565 1228.3299 897.3543 334.1103 0.0000 -40961.8383 4239.6228 0.0000 0.0000 0.0000 -34262.4210 0.0000 -34262.4210 -34262.4210 0.0000 -6052.8801 -6005.4118 104270.9078 -6052.8801 -6005.4118 LINE MINIMIZER BRACKET: DX 0.000443313 0.000365956 DU -5.33983 3.63347 DUDX -24005.7 -44.4272 19949.6 LINE MINIMIZER REDUCING GRADIENT FROM 69129.5 TO 69.1295 PRESSURE: 566 -6243.93 236.902 -88.563 236.902 -5726.81 127.862 -88.563 127.862 -6035.23 GPRESSURE: 566 -6249.13 203.07 -164.227 289.537 -5715.18 186.739 -68.1878 143.449 -5931.62 ENERGY: 566 1220.3353 896.2608 333.4594 0.0000 -40995.8062 4248.3962 0.0000 0.0000 0.0000 -34297.3545 0.0000 -34297.3545 -34297.3545 0.0000 -6001.9885 -5965.3092 104270.9078 -6001.9885 -5965.3092 PRESSURE: 567 -6306.33 235.542 -90.8255 235.542 -5750.91 68.2563 -90.8255 68.2563 -6057.99 GPRESSURE: 567 -6238.98 178.164 -177.65 269.382 -5677.3 175.493 -83.1417 137.713 -5842.45 ENERGY: 567 1235.4635 906.7839 333.0582 0.0000 -41030.7980 4262.1444 0.0000 0.0000 0.0000 -34293.3480 0.0000 -34293.3480 -34293.3480 0.0000 -6038.4101 -5919.5775 104270.9078 -6038.4101 -5919.5775 LINE MINIMIZER BRACKET: DX 0.00078346 0.00078346 DU -34.9335 4.00656 DUDX -69129.5 -19909.1 30338.7 PRESSURE: 568 -6258.33 236.415 -89.401 236.415 -5726.36 104.989 -89.401 104.989 -6033.33 GPRESSURE: 568 -6245.8 193.216 -169.632 281.636 -5701.02 182.568 -74.1527 141.422 -5896.56 ENERGY: 568 1223.5473 899.0582 333.2699 0.0000 -41009.5960 4253.2568 0.0000 0.0000 0.0000 -34300.4637 0.0000 -34300.4637 -34300.4637 0.0000 -6006.0055 -5947.7914 104270.9078 -6006.0055 -5947.7914 LINE MINIMIZER BRACKET: DX 0.000311672 0.000471787 DU -3.10919 7.11575 DUDX -19909.1 -75.2737 30338.7 PRESSURE: 569 -6261.71 236.336 -89.5313 236.336 -5727.47 101.435 -89.5313 101.435 -6034.31 GPRESSURE: 569 -6245.21 191.718 -170.438 280.426 -5698.78 181.907 -75.0485 141.091 -5891.22 ENERGY: 569 1224.3546 899.6417 333.2447 0.0000 -41011.7001 4254.0620 0.0000 0.0000 0.0000 -34300.3971 0.0000 -34300.3971 -34300.3971 0.0000 -6007.8283 -5945.0718 104270.9078 -6007.8283 -5945.0718 LINE MINIMIZER BRACKET: DX 0.000311672 4.71787e-05 DU -3.10919 0.0666753 DUDX -19909.1 -75.2737 2943.47 PRESSURE: 570 -6258.66 236.406 -89.4106 236.406 -5726.47 104.634 -89.4106 104.634 -6033.42 GPRESSURE: 570 -6245.75 193.065 -169.709 281.514 -5700.8 182.502 -74.2388 141.389 -5896.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 1223.6242 899.1147 333.2674 0.0000 -41009.8078 4253.3365 0.0000 0.0000 0.0000 -34300.4651 0.0000 -34300.4651 -34300.4651 0.0000 -6006.1811 -5947.5281 104270.9078 -6006.1811 -5947.5281 LINE MINIMIZER BRACKET: DX 4.71787e-06 4.24609e-05 DU -0.0013506 0.0680259 DUDX -75.2737 226.402 2943.47 PRESSURE: 571 -6258.58 236.407 -89.4089 236.407 -5726.44 104.713 -89.4089 104.713 -6033.4 GPRESSURE: 571 -6245.76 193.098 -169.692 281.54 -5700.85 182.518 -74.2204 141.397 -5896.15 ENERGY: 571 1223.6072 899.1022 333.2679 0.0000 -41009.7608 4253.3189 0.0000 0.0000 0.0000 -34300.4647 0.0000 -34300.4647 -34300.4647 0.0000 -6006.1411 -5947.5852 104270.9078 -6006.1411 -5947.5852 LINE MINIMIZER BRACKET: DX 1.04173e-06 4.24609e-05 DU -0.000393247 0.0680259 DUDX 159.79 226.402 2943.47 PRESSURE: 572 -6258.66 236.406 -89.4106 236.406 -5726.47 104.634 -89.4106 104.634 -6033.42 GPRESSURE: 572 -6245.75 193.065 -169.709 281.514 -5700.8 182.502 -74.2388 141.389 -5896.03 ENERGY: 572 1223.6242 899.1147 333.2674 0.0000 -41009.8078 4253.3365 0.0000 0.0000 0.0000 -34300.4651 0.0000 -34300.4651 -34300.4651 0.0000 -6006.1811 -5947.5281 104270.9078 -6006.1811 -5947.5281 LINE MINIMIZER REDUCING GRADIENT FROM 64499 TO 64.499 PRESSURE: 573 -6290.26 216.691 -76.3858 216.691 -5751.02 103.259 -76.3858 103.259 -6054.18 GPRESSURE: 573 -6258.34 182.86 -156.782 269.044 -5703.55 178.055 -62.1851 123.009 -5928.81 ENERGY: 573 1224.6032 898.4797 333.1960 0.0000 -41034.7422 4256.6311 0.0000 0.0000 0.0000 -34321.8323 0.0000 -34321.8323 -34321.8323 0.0000 -6031.8198 -5963.5647 104270.9078 -6031.8198 -5963.5647 PRESSURE: 574 -6342.14 197.96 -63.6477 197.96 -5795.57 101.453 -63.6477 101.453 -6095.91 GPRESSURE: 574 -6268.79 172.659 -143.983 256.516 -5704.29 173.663 -50.2567 104.513 -5960.27 ENERGY: 574 1230.6870 900.3440 333.1640 0.0000 -41059.9612 4261.1020 0.0000 0.0000 0.0000 -34334.6641 0.0000 -34334.6641 -34334.6641 0.0000 -6077.8707 -5977.7841 104270.9078 -6077.8707 -5977.7841 PRESSURE: 575 -6506.31 163.511 -38.9233 163.511 -5944.01 96.2866 -38.9233 96.2866 -6242.13 GPRESSURE: 575 -6282.76 152.472 -118.678 231.477 -5699.24 164.768 -26.6993 66.8605 -6019.05 ENERGY: 575 1258.1414 911.5667 333.2211 0.0000 -41111.2329 4273.6827 0.0000 0.0000 0.0000 -34334.6210 0.0000 -34334.6210 -34334.6210 0.0000 -6230.8159 -6000.3508 104270.9078 -6230.8159 -6000.3508 LINE MINIMIZER BRACKET: DX 0.000397485 0.00079497 DU -12.8319 0.0431023 DUDX -43020.6 -21534.2 21713 PRESSURE: 576 -6413.95 180.291 -51.1721 180.291 -5859.71 99.1275 -51.1721 99.1275 -6158.4 GPRESSURE: 576 -6276.93 162.561 -131.296 244.029 -5702.86 169.244 -38.4377 85.8419 -5990.31 ENERGY: 576 1241.8286 904.6930 333.1722 0.0000 -41085.3912 4266.7600 0.0000 0.0000 0.0000 -34338.9373 0.0000 -34338.9373 -34338.9373 0.0000 -6144.0216 -5990.0335 104270.9078 -6144.0216 -5990.0335 LINE MINIMIZER BRACKET: DX 0.000396487 0.000398483 DU -4.27321 4.31631 DUDX -21534.2 -31.6126 21713 LINE MINIMIZER REDUCING GRADIENT FROM 63627.8 TO 63.6278 PRESSURE: 577 -6372.16 175.649 -49.6937 175.649 -5839.43 112.617 -49.6937 112.617 -6141.74 GPRESSURE: 577 -6251.4 165.284 -124.724 243.731 -5693.37 171.907 -31.5718 72.7178 -6008.39 ENERGY: 577 1238.7205 903.2087 332.9619 0.0000 -41104.1430 4269.7334 0.0000 0.0000 0.0000 -34359.5184 0.0000 -34359.5184 -34359.5184 0.0000 -6117.7788 -5984.3834 104270.9078 -6117.7788 -5984.3834 PRESSURE: 578 -6350.31 171.432 -48.5607 171.432 -5838.9 125.577 -48.5607 125.577 -6145.59 GPRESSURE: 578 -6224.06 167.901 -118.695 243.099 -5681.66 174.581 -25.0655 59.4577 -6024.66 ENERGY: 578 1240.9475 904.1689 332.7896 0.0000 -41123.1757 4273.9582 0.0000 0.0000 0.0000 -34371.3114 0.0000 -34371.3114 -34371.3114 0.0000 -6111.6000 -5976.7956 104270.9078 -6111.6000 -5976.7956 PRESSURE: 579 -6366.09 164.431 -47.3748 164.431 -5896.68 149.794 -47.3748 149.794 -6214.36 GPRESSURE: 579 -6163.42 173.014 -108.209 241.085 -5651.43 179.773 -13.1113 32.3433 -6051.29 ENERGY: 579 1261.4187 913.4486 332.5606 0.0000 -41162.0472 4286.2542 0.0000 0.0000 0.0000 -34368.3651 0.0000 -34368.3651 -34368.3651 0.0000 -6159.0406 -5955.3796 104270.9078 -6159.0406 -5955.3796 LINE MINIMIZER BRACKET: DX 0.000392578 0.000785155 DU -11.793 2.94635 DUDX -41235.3 -18805 26430.4 PRESSURE: 580 -6347.27 168.271 -47.8782 168.271 -5853.4 135.933 -47.8782 135.933 -6164.35 GPRESSURE: 580 -6199.78 170.042 -114.063 242.364 -5670.11 176.761 -19.9051 48.247 -6036.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 1246.8788 906.8427 332.6753 0.0000 -41139.2410 4278.4525 0.0000 0.0000 0.0000 -34374.3917 0.0000 -34374.3917 -34374.3917 0.0000 -6121.6722 -5968.8725 104270.9078 -6121.6722 -5968.8725 LINE MINIMIZER BRACKET: DX 0.00032727 0.000457885 DU -3.08025 6.0266 DUDX -18805 -30.2502 26430.4 LINE MINIMIZER REDUCING GRADIENT FROM 62592.5 TO 62.5925 PRESSURE: 581 -6269.33 172.932 -53.8217 172.932 -5766.72 111.337 -53.8217 111.337 -6079.16 GPRESSURE: 581 -6187.3 169.787 -126.867 244.943 -5658.14 170.956 -26.4349 41.3879 -6011.67 ENERGY: 581 1236.6069 904.0225 332.3074 0.0000 -41149.3626 4281.6338 0.0000 0.0000 0.0000 -34394.7920 0.0000 -34394.7920 -34394.7920 0.0000 -6038.4027 -5952.3707 104270.9078 -6038.4027 -5952.3707 PRESSURE: 582 -6211.16 177.545 -59.806 177.545 -5699.35 86.0189 -59.806 86.0189 -6013.01 GPRESSURE: 582 -6172.27 169.288 -139.793 247.179 -5643.74 164.696 -32.7232 34.1321 -5984.33 ENERGY: 582 1231.1511 903.1997 331.9715 0.0000 -41159.7404 4286.0526 0.0000 0.0000 0.0000 -34407.3656 0.0000 -34407.3656 -34407.3656 0.0000 -5974.5102 -5933.4471 104270.9078 -5974.5102 -5933.4471 PRESSURE: 583 -6153.91 186.824 -71.8116 186.824 -5622.58 33.3015 -71.8116 33.3015 -5937.61 GPRESSURE: 583 -6134.01 167.627 -165.842 250.742 -5607.97 150.786 -44.4308 18.41 -5922.5 ENERGY: 583 1234.6273 907.5251 331.3961 0.0000 -41181.2838 4298.6909 0.0000 0.0000 0.0000 -34409.0445 0.0000 -34409.0445 -34409.0445 0.0000 -5904.7000 -5888.1599 104270.9078 -5904.7000 -5888.1599 PRESSURE: 584 -6274.11 206.671 -96.8392 206.671 -5698.11 -80.425 -96.8392 -80.425 -6013.08 GPRESSURE: 584 -6021.06 161.767 -219.007 254.587 -5506.76 116.801 -64.6182 -18.8935 -5768.39 ENERGY: 584 1300.0743 939.8664 330.6176 0.0000 -41227.5227 4339.9680 0.0000 0.0000 0.0000 -34316.9964 0.0000 -34316.9964 -34316.9964 0.0000 -5995.0993 -5765.4046 104270.9078 -5995.0993 -5765.4046 LINE MINIMIZER BRACKET: DX 0.000776748 0.0015535 DU -1.6789 92.0481 DUDX -22321.6 18046.6 101269 PRESSURE: 585 -6169.74 182.634 -66.4219 182.634 -5647.31 57.1648 -66.4219 57.1648 -5961.87 GPRESSURE: 585 -6152.47 168.448 -154.16 249.27 -5625.07 157.212 -39.3303 25.6202 -5951.25 ENERGY: 585 1230.7032 904.6120 331.6372 0.0000 -41171.5269 4292.4129 0.0000 0.0000 0.0000 -34412.1616 0.0000 -34412.1616 -34412.1616 0.0000 -5926.3076 -5909.5976 104270.9078 -5926.3076 -5909.5976 LINE MINIMIZER BRACKET: DX 0.000429914 0.000346833 DU -4.79608 3.11718 DUDX -22321.6 -25.5087 18046.6 LINE MINIMIZER REDUCING GRADIENT FROM 66389.3 TO 66.3893 PRESSURE: 586 -6147.87 161.837 -48.8415 161.837 -5622.74 18.9029 -48.8415 18.9029 -5971.77 GPRESSURE: 586 -6161.16 152.2 -132.587 231.506 -5637.31 131.412 -13.2043 5.02361 -5963.7 ENERGY: 586 1226.3730 900.1682 331.4225 0.0000 -41205.0698 4302.3122 0.0000 0.0000 0.0000 -34444.7939 0.0000 -34444.7939 -34444.7939 0.0000 -5914.1294 -5920.7243 104270.9078 -5914.1294 -5920.7243 PRESSURE: 587 -6209.3 141.431 -33.4571 141.431 -5676.46 -18.9789 -33.4571 -18.9789 -6067.96 GPRESSURE: 587 -6159.37 135.059 -110.601 213.066 -5640.44 105.623 14.3415 -15.7927 -5968.88 ENERGY: 587 1242.2028 904.7322 331.3538 0.0000 -41239.7279 4317.4569 0.0000 0.0000 0.0000 -34443.9823 0.0000 -34443.9823 -34443.9823 0.0000 -5984.5738 -5922.8950 104270.9078 -5984.5738 -5922.8950 LINE MINIMIZER BRACKET: DX 0.000741286 0.000741286 DU -32.6322 0.81158 DUDX -66389.3 -21569.6 23936 PRESSURE: 588 -6166.79 152.051 -41.2142 152.051 -5638.59 0.829371 -41.2142 0.829371 -6006.83 GPRESSURE: 588 -6161.73 144.149 -122.158 222.817 -5639.98 119.156 -0.25398 -4.83308 -5967.12 ENERGY: 588 1231.3723 901.2151 331.3712 0.0000 -41221.4286 4308.8519 0.0000 0.0000 0.0000 -34448.6180 0.0000 -34448.6180 -34448.6180 0.0000 -5937.4035 -5922.9428 104270.9078 -5937.4035 -5922.9428 LINE MINIMIZER BRACKET: DX 0.000352739 0.000388547 DU -3.82408 4.63566 DUDX -21569.6 -36.4688 23936 LINE MINIMIZER REDUCING GRADIENT FROM 56676.1 TO 56.6761 PRESSURE: 589 -6200.02 146.859 -31.0742 146.859 -5677.21 22.3128 -31.0742 22.3128 -6066.63 GPRESSURE: 589 -6153.68 146.29 -101.664 213.81 -5642.45 115.529 8.64226 -1.70954 -5990.46 ENERGY: 589 1233.5701 899.3071 331.4575 0.0000 -41244.0185 4312.7042 0.0000 0.0000 0.0000 -34466.9797 0.0000 -34466.9797 -34466.9797 0.0000 -5981.2871 -5928.8652 104270.9078 -5981.2871 -5928.8652 PRESSURE: 590 -6251.45 141.672 -20.6792 141.672 -5733.2 43.6077 -20.6792 43.6077 -6145.13 GPRESSURE: 590 -6143.85 148.242 -80.9626 204.6 -5643.44 111.954 17.7741 1.3556 -6012.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 1240.7477 899.5241 331.5769 0.0000 -41266.8612 4317.6736 0.0000 0.0000 0.0000 -34477.3389 0.0000 -34477.3389 -34477.3389 0.0000 -6043.2604 -5933.1073 104270.9078 -6043.2604 -5933.1073 PRESSURE: 591 -6408.59 131.555 0.819793 131.555 -5897.14 85.4776 0.819793 85.4776 -6358.18 GPRESSURE: 591 -6118.32 151.607 -38.9832 185.649 -5640.73 104.84 36.7148 7.19124 -6049.8 ENERGY: 591 1270.1858 906.3531 331.9159 0.0000 -41313.2948 4331.0279 0.0000 0.0000 0.0000 -34473.8121 0.0000 -34473.8121 -34473.8121 0.0000 -6221.3058 -5936.2820 104270.9078 -6221.3058 -5936.2820 LINE MINIMIZER BRACKET: DX 0.000394444 0.000788888 DU -10.3593 3.52683 DUDX -36436 -16082.9 25143.1 PRESSURE: 592 -6304.32 137.676 -12.3683 137.676 -5789.13 60.1271 -12.3683 60.1271 -6219.59 GPRESSURE: 592 -6134.81 149.658 -64.6184 197.284 -5643.15 109.187 25.0877 3.70575 -6027.69 ENERGY: 592 1249.8570 901.1792 331.6936 0.0000 -41284.9111 4322.3511 0.0000 0.0000 0.0000 -34479.8303 0.0000 -34479.8303 -34479.8303 0.0000 -6104.3476 -5935.2167 104270.9078 -6104.3476 -5935.2167 LINE MINIMIZER BRACKET: DX 0.000308648 0.00048024 DU -2.49133 6.01817 DUDX -16082.9 -48.9389 25143.1 LINE MINIMIZER REDUCING GRADIENT FROM 57840.9 TO 57.8409 PRESSURE: 593 -6310.99 143.205 -13.76 143.205 -5767.26 57.198 -13.76 57.198 -6202.79 GPRESSURE: 593 -6140.48 146.743 -71.3302 190.749 -5630.12 99.7929 11.2447 11.6533 -6022.32 ENERGY: 593 1246.9872 899.1287 331.6035 0.0000 -41301.7831 4325.7795 0.0000 0.0000 0.0000 -34498.2842 0.0000 -34498.2842 -34498.2842 0.0000 -6093.6815 -5930.9755 104270.9078 -6093.6815 -5930.9755 PRESSURE: 594 -6335.17 149.925 -15.4418 149.925 -5763.8 54.5931 -15.4418 54.5931 -6204.23 GPRESSURE: 594 -6144.35 144.141 -78.0704 184.463 -5615.42 90.6606 -2.57668 19.684 -6014.86 ENERGY: 594 1248.3321 899.2569 331.5368 0.0000 -41318.8924 4330.2880 0.0000 0.0000 0.0000 -34509.4787 0.0000 -34509.4787 -34509.4787 0.0000 -6101.0658 -5924.8775 104270.9078 -6101.0658 -5924.8775 PRESSURE: 595 -6436.18 167.124 -19.7087 167.124 -5812.16 50.4137 -19.7087 50.4137 -6262.04 GPRESSURE: 595 -6146.67 139.914 -91.6677 172.707 -5581.18 73.3192 -30.1928 36.0935 -5993.73 ENERGY: 595 1263.7343 906.0479 331.4739 0.0000 -41353.8889 4342.6122 0.0000 0.0000 0.0000 -34510.0206 0.0000 -34510.0206 -34510.0206 0.0000 -6170.1245 -5907.1898 104270.9078 -6170.1245 -5907.1898 PRESSURE: 596 -6846.78 216.868 -31.9303 216.868 -6127.48 45.2831 -31.9303 45.2831 -6596.75 GPRESSURE: 596 -6126.56 134.828 -119.466 152.092 -5491.06 41.9448 -85.4342 69.9186 -5924.62 ENERGY: 596 1346.8168 945.7129 331.6358 0.0000 -41426.9014 4381.0821 0.0000 0.0000 0.0000 -34421.6537 0.0000 -34421.6537 -34421.6537 0.0000 -6523.6701 -5847.4111 104270.9078 -6523.6701 -5847.4111 LINE MINIMIZER BRACKET: DX 0.000763189 0.00152638 DU -0.541982 88.3669 DUDX -19857.3 18529.5 98063.3 PRESSURE: 597 -6378.82 158.201 -17.515 158.201 -5779.75 52.2504 -17.515 52.2504 -6225.07 GPRESSURE: 597 -6146.51 141.783 -85.1098 178.227 -5598.55 81.5051 -16.9111 28.1203 -6004.97 ENERGY: 597 1254.1914 901.6905 331.4924 0.0000 -41336.9142 4336.1209 0.0000 0.0000 0.0000 -34513.4191 0.0000 -34513.4191 -34513.4191 0.0000 -6127.8813 -5916.6771 104270.9078 -6127.8813 -5916.6771 LINE MINIMIZER BRACKET: DX 0.00039568 0.00036751 DU -3.94046 3.39847 DUDX -19857.3 -30.4932 18529.5 LINE MINIMIZER REDUCING GRADIENT FROM 57704.6 TO 57.7046 PRESSURE: 598 -6230.55 137.939 -20.1266 137.939 -5636.12 8.66038 -20.1266 8.66038 -6110.28 GPRESSURE: 598 -6161.37 100.186 -100.136 152.309 -5584.46 61.0278 -28.7616 39.3101 -5999.07 ENERGY: 598 1240.8705 897.7181 331.0123 0.0000 -41355.8433 4344.1541 0.0000 0.0000 0.0000 -34542.0884 0.0000 -34542.0884 -34542.0884 0.0000 -5992.3198 -5914.9662 104270.9078 -5992.3198 -5914.9662 PRESSURE: 599 -6155.39 119.111 -22.8121 119.111 -5561.06 -34.9052 -22.8121 -34.9052 -6070.87 GPRESSURE: 599 -6169.16 59.6202 -114.81 126.703 -5561.97 40.3638 -40.262 49.5316 -5987.21 ENERGY: 599 1245.4668 901.6637 330.6099 0.0000 -41375.6942 4356.5384 0.0000 0.0000 0.0000 -34541.4155 0.0000 -34541.4155 -34541.4155 0.0000 -5929.1088 -5906.1142 104270.9078 -5929.1088 -5906.1142 LINE MINIMIZER BRACKET: DX 0.000751508 0.000751508 DU -28.6692 0.672883 DUDX -57704.6 -18618 20456.9 PRESSURE: 600 -6185.59 128.752 -21.4062 128.752 -5591.78 -12.1309 -21.4062 -12.1309 -6082.11 GPRESSURE: 600 -6166 80.6888 -107.191 140.038 -5574.79 51.1867 -34.3019 44.2978 -5994.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 1240.8377 898.6124 330.8100 0.0000 -41365.1968 4349.5095 0.0000 0.0000 0.0000 -34545.4272 0.0000 -34545.4272 -34545.4272 0.0000 -5953.1621 -5911.6587 104270.9078 -5953.1621 -5911.6587 LINE MINIMIZER BRACKET: DX 0.000358512 0.000392995 DU -3.33884 4.01172 DUDX -18618 1.87226 20456.9 LINE MINIMIZER REDUCING GRADIENT FROM 56351.3 TO 56.3513 PRESSURE: 601 -6125.85 108.512 -16.101 108.512 -5566.52 10.1323 -16.101 10.1323 -6062.43 GPRESSURE: 601 -6144.11 65.2694 -96.0061 125.454 -5577.3 60.0895 -29.7107 64.8749 -5996.53 ENERGY: 601 1236.7389 896.3265 330.5171 0.0000 -41379.4724 4352.9982 0.0000 0.0000 0.0000 -34562.8917 0.0000 -34562.8917 -34562.8917 0.0000 -5918.2689 -5905.9783 104270.9078 -5918.2689 -5905.9783 PRESSURE: 602 -6084.22 88.5993 -10.8324 88.5993 -5558.37 32.5198 -10.8324 32.5198 -6060.84 GPRESSURE: 602 -6120.29 50.0632 -85.0663 110.93 -5578.6 69.0704 -25.3118 85.2714 -5997.51 ENERGY: 602 1236.9874 896.0546 330.2427 0.0000 -41393.9668 4357.5315 0.0000 0.0000 0.0000 -34573.1507 0.0000 -34573.1507 -34573.1507 0.0000 -5901.1443 -5898.7987 104270.9078 -5901.1443 -5898.7987 PRESSURE: 603 -6055.62 49.7634 -0.467114 49.7634 -5593.16 77.6693 -0.467114 77.6693 -6111.47 GPRESSURE: 603 -6067.04 20.2219 -63.8649 81.9784 -5577.37 87.3382 -17.0063 125.628 -5994.96 ENERGY: 603 1250.4595 901.5594 329.7582 0.0000 -41423.6362 4369.8112 0.0000 0.0000 0.0000 -34572.0479 0.0000 -34572.0479 -34572.0479 0.0000 -5920.0835 -5879.7902 104270.9078 -5920.0835 -5879.7902 LINE MINIMIZER BRACKET: DX 0.000373725 0.00074745 DU -10.2591 1.10284 DUDX -37083 -17827.2 20830.7 PRESSURE: 604 -6061.99 70.4753 -5.99295 70.4753 -5566.02 53.3048 -5.99295 53.3048 -6075.3 GPRESSURE: 604 -6096.66 36.1665 -75.1499 97.5217 -5578.73 77.4513 -21.3836 103.967 -5997.07 ENERGY: 604 1241.0601 897.5942 330.0075 0.0000 -41407.5558 4362.6628 0.0000 0.0000 0.0000 -34576.2312 0.0000 -34576.2312 -34576.2312 0.0000 -5901.1016 -5890.8182 104270.9078 -5901.1016 -5890.8182 LINE MINIMIZER BRACKET: DX 0.000345158 0.000402292 DU -3.08047 4.18331 DUDX -17827.2 -14.5958 20830.7 LINE MINIMIZER REDUCING GRADIENT FROM 54250.9 TO 54.2509 PRESSURE: 605 -6104.91 66.1992 -7.41399 66.1992 -5594.78 82.9331 -7.41399 82.9331 -6075.88 GPRESSURE: 605 -6086.77 38.3173 -69.8259 93.6311 -5579.42 77.7807 -27.1758 117.884 -5979.54 ENERGY: 605 1242.1100 897.3583 329.5729 0.0000 -41428.3211 4366.1381 0.0000 0.0000 0.0000 -34593.1417 0.0000 -34593.1417 -34593.1417 0.0000 -5925.1898 -5881.9071 104270.9078 -5925.1898 -5881.9071 PRESSURE: 606 -6164.76 62.7791 -8.88787 62.7791 -5639.68 112.422 -8.88787 112.422 -6094.81 GPRESSURE: 606 -6074.81 40.9174 -64.6559 90.0976 -5578.13 78.0376 -33.1898 131.604 -5960.6 ENERGY: 606 1247.2299 899.0670 329.1627 0.0000 -41449.3107 4370.6149 0.0000 0.0000 0.0000 -34603.2363 0.0000 -34603.2363 -34603.2363 0.0000 -5966.4181 -5871.1777 104270.9078 -5966.4181 -5871.1777 PRESSURE: 607 -6335.31 58.5491 -12.1298 58.5491 -5777.96 170.952 -12.1298 170.952 -6187.52 GPRESSURE: 607 -6044.62 47.5112 -54.6826 84.1679 -5569.54 78.2889 -45.7322 158.432 -5918.38 ENERGY: 607 1269.7862 908.3440 328.4202 0.0000 -41491.9893 4382.6444 0.0000 0.0000 0.0000 -34602.7946 0.0000 -34602.7946 -34602.7946 0.0000 -6100.2652 -5844.1761 104270.9078 -6100.2652 -5844.1761 LINE MINIMIZER BRACKET: DX 0.000374243 0.000748487 DU -10.0946 0.441709 DUDX -36109.4 -17856.1 19154.1 PRESSURE: 608 -6238.8 60.2825 -10.3705 60.2825 -5698.51 140.825 -10.3705 140.825 -6130.53 GPRESSURE: 608 -6061.21 43.8606 -59.7477 87.0231 -5574.95 78.2026 -39.1597 144.693 -5940.87 ENERGY: 608 1256.0841 902.5797 328.7899 0.0000 -41469.8420 4375.9188 0.0000 0.0000 0.0000 -34606.4696 0.0000 -34606.4696 -34606.4696 0.0000 -6022.6156 -5859.0074 104270.9078 -6022.6156 -5859.0074 LINE MINIMIZER BRACKET: DX 0.00036227 0.000386216 DU -3.23336 3.67507 DUDX -17856.1 -40.7405 19154.1 LINE MINIMIZER REDUCING GRADIENT FROM 51496.2 TO 51.4962 PRESSURE: 609 -6232.7 60.9267 -17.1098 60.9267 -5672.45 131.96 -17.1098 131.96 -6104.29 GPRESSURE: 609 -6072.68 47.382 -58.5072 89.2441 -5575.02 59.3068 -42.4833 132.973 -5939.1 ENERGY: 609 1253.3593 901.5706 328.3375 0.0000 -41485.2565 4379.4495 0.0000 0.0000 0.0000 -34622.5396 0.0000 -34622.5396 -34622.5396 0.0000 -6003.1490 -5862.2652 104270.9078 -6003.1490 -5862.2652 PRESSURE: 610 -6243.24 62.2441 -23.664 62.2441 -5661.45 122.725 -23.664 122.725 -6095.63 GPRESSURE: 610 -6082.56 51.174 -57.4465 91.7139 -5573.06 40.0433 -46.1235 120.889 -5935.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 1254.7115 902.4038 327.9166 0.0000 -41500.8833 4383.9622 0.0000 0.0000 0.0000 -34631.8891 0.0000 -34631.8891 -34631.8891 0.0000 -6000.1066 -5863.8468 104270.9078 -6000.1066 -5863.8468 PRESSURE: 611 -6314.13 66.8889 -36.5582 66.8889 -5684.31 103.18 -36.5582 103.18 -6130.88 GPRESSURE: 611 -6097.44 59.6752 -55.89 97.5453 -5562.67 0.31473 -54.3496 95.531 -5925.24 ENERGY: 611 1269.5809 909.6303 327.1713 0.0000 -41532.7705 4395.9974 0.0000 0.0000 0.0000 -34630.3907 0.0000 -34630.3907 -34630.3907 0.0000 -6043.1045 -5861.7821 104270.9078 -6043.1045 -5861.7821 LINE MINIMIZER BRACKET: DX 0.000377163 0.000754327 DU -9.34955 1.49845 DUDX -33682.9 -15875.4 19883.9 PRESSURE: 612 -6266.5 63.9848 -29.3864 63.9848 -5664.18 114.197 -29.3864 114.197 -6102.65 GPRESSURE: 612 -6089.94 54.7971 -56.642 94.1539 -5569.47 22.5779 -49.6073 109.807 -5931.89 ENERGY: 612 1259.3188 904.6976 327.5694 0.0000 -41514.9405 4388.8098 0.0000 0.0000 0.0000 -34634.5449 0.0000 -34634.5449 -34634.5449 0.0000 -6011.1088 -5863.7656 104270.9078 -6011.1088 -5863.7656 LINE MINIMIZER BRACKET: DX 0.000335218 0.000419109 DU -2.65576 4.1542 DUDX -15875.4 -20.6011 19883.9 LINE MINIMIZER REDUCING GRADIENT FROM 53154.2 TO 53.1542 PRESSURE: 613 -6173.77 59.8136 -40.1167 59.8136 -5600.81 117.681 -40.1167 117.681 -6063.93 GPRESSURE: 613 -6073.95 55.986 -53.4133 94.4305 -5560.85 32.3963 -50.2795 116.543 -5942.15 ENERGY: 613 1252.4054 901.7581 327.2934 0.0000 -41524.7690 4392.4440 0.0000 0.0000 0.0000 -34650.8681 0.0000 -34650.8681 -34650.8681 0.0000 -5946.1705 -5858.9857 104270.9078 -5946.1705 -5858.9857 PRESSURE: 614 -6098.09 56.2953 -50.1835 56.2953 -5553.18 121.753 -50.1835 121.753 -6042.23 GPRESSURE: 614 -6056.1 57.2416 -49.9533 94.7206 -5550.17 42.3429 -50.7008 123.344 -5950.6 ENERGY: 614 1249.0869 900.5206 327.0445 0.0000 -41534.8218 4397.1035 0.0000 0.0000 0.0000 -34661.0662 0.0000 -34661.0662 -34661.0662 0.0000 -5897.8316 -5852.2896 104270.9078 -5897.8316 -5852.2896 PRESSURE: 615 -5997.88 51.1714 -68.8399 51.1714 -5505.19 131.831 -68.8399 131.831 -6049.49 GPRESSURE: 615 -6014.83 60.0523 -42.4443 95.4219 -5522.4 62.6462 -50.883 137.167 -5961.84 ENERGY: 615 1253.2042 903.1646 326.6293 0.0000 -41555.6205 4409.5702 0.0000 0.0000 0.0000 -34663.0521 0.0000 -34663.0521 -34663.0521 0.0000 -5850.8534 -5833.0240 104270.9078 -5850.8534 -5833.0240 PRESSURE: 616 -6000.61 47.9675 -102.891 47.9675 -5598.21 159.956 -102.891 159.956 -6263.74 GPRESSURE: 616 -5908.02 67.2617 -24.7486 97.5413 -5438.9 104.419 -48.1465 165.277 -5960.37 ENERGY: 616 1305.2108 928.9701 326.1341 0.0000 -41599.9807 4447.6953 0.0000 0.0000 0.0000 -34591.9704 0.0000 -34591.9704 -34591.9704 0.0000 -5954.1858 -5769.0961 104270.9078 -5954.1858 -5769.0961 LINE MINIMIZER BRACKET: DX 0.000729203 0.00145841 DU -1.98591 71.0818 DUDX -19585.1 14192 83956.5 PRESSURE: 617 -6031.64 53.0194 -61.2258 53.0194 -5517.63 127.316 -61.2258 127.316 -6038.26 GPRESSURE: 617 -6033.08 58.8227 -45.6995 95.105 -5535.1 54.0988 -50.9254 131.369 -5958.06 ENERGY: 617 1249.7289 901.2235 326.7900 0.0000 -41546.7832 4403.8228 0.0000 0.0000 0.0000 -34665.2181 0.0000 -34665.2181 -34665.2181 0.0000 -5862.5105 -5842.0798 104270.9078 -5862.5105 -5842.0798 LINE MINIMIZER BRACKET: DX 0.000423303 0.0003059 DU -4.15184 2.16594 DUDX -19585.1 -28.4054 14192 LINE MINIMIZER REDUCING GRADIENT FROM 52692.4 TO 52.6924 PRESSURE: 618 -5996.96 57.216 -82.2972 57.216 -5509.88 176.023 -82.2972 176.023 -5996.82 GPRESSURE: 618 -5998.27 68.9222 -60.2842 97.7134 -5507.44 115.527 -66.6059 193.519 -5936.33 ENERGY: 618 1245.6574 897.9884 326.6331 0.0000 -41572.2151 4412.1242 0.0000 0.0000 0.0000 -34689.8119 0.0000 -34689.8119 -34689.8119 0.0000 -5834.5560 -5814.0131 104270.9078 -5834.5560 -5814.0131 PRESSURE: 619 -6030.75 66.0483 -102.169 66.0483 -5566.48 224.463 -102.169 224.463 -6022.49 GPRESSURE: 619 -5956.76 81.0979 -73.0525 102.074 -5471.48 175.922 -80.4484 254.851 -5907.91 ENERGY: 619 1258.6879 901.5416 326.5490 0.0000 -41598.5749 4424.5554 0.0000 0.0000 0.0000 -34687.2409 0.0000 -34687.2409 -34687.2409 0.0000 -5873.2405 -5778.7146 104270.9078 -5873.2405 -5778.7146 LINE MINIMIZER BRACKET: DX 0.000721714 0.000721714 DU -24.5939 2.571 DUDX -52692.4 -15373.2 22658.7 PRESSURE: 620 -6002.47 60.2884 -90.4968 60.2884 -5525.11 195.728 -90.4968 195.728 -5999.18 GPRESSURE: 620 -5982.28 73.6439 -65.7151 99.3032 -5493.88 140.184 -72.4727 218.532 -5925.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 1248.8608 898.6142 326.5902 0.0000 -41582.8053 4416.6641 0.0000 0.0000 0.0000 -34692.0760 0.0000 -34692.0760 -34692.0760 0.0000 -5842.2532 -5800.5944 104270.9078 -5842.2532 -5800.5944 LINE MINIMIZER BRACKET: DX 0.000292969 0.000428745 DU -2.26401 4.83502 DUDX -15373.2 -41.436 22658.7 LINE MINIMIZER REDUCING GRADIENT FROM 46838.8 TO 46.8388 PRESSURE: 621 -6041.93 66.5797 -90.6548 66.5797 -5537.62 195.116 -90.6548 195.116 -5996.11 GPRESSURE: 621 -6004.77 81.0875 -73.2163 104.678 -5497.18 139.74 -74.706 223.766 -5926.65 ENERGY: 621 1248.8366 896.8863 326.5896 0.0000 -41598.6572 4419.6201 0.0000 0.0000 0.0000 -34706.7246 0.0000 -34706.7246 -34706.7246 0.0000 -5858.5539 -5809.5320 104270.9078 -5858.5539 -5809.5320 PRESSURE: 622 -6096.56 73.5324 -91.1147 73.5324 -5564.12 194.711 -91.1147 194.711 -6008.21 GPRESSURE: 622 -6025.82 88.6057 -80.5577 110.011 -5498.78 138.984 -76.9822 228.888 -5926.54 ENERGY: 622 1252.4380 896.7888 326.6063 0.0000 -41614.7222 4423.4595 0.0000 0.0000 0.0000 -34715.4296 0.0000 -34715.4296 -34715.4296 0.0000 -5889.6316 -5817.0499 104270.9078 -5889.6316 -5817.0499 PRESSURE: 623 -6250.86 89.3416 -93.0348 89.3416 -5659.08 194.48 -93.0348 194.48 -6077.82 GPRESSURE: 623 -6063.08 103.966 -94.6086 120.618 -5496.81 136.4 -81.5173 238.646 -5922.89 ENERGY: 623 1270.5766 901.4762 326.6924 0.0000 -41647.4817 4433.8406 0.0000 0.0000 0.0000 -34714.8960 0.0000 -34714.8960 -34714.8960 0.0000 -5995.9225 -5827.5897 104270.9078 -5995.9225 -5827.5897 LINE MINIMIZER BRACKET: DX 0.000376166 0.000752332 DU -8.70504 0.53363 DUDX -31050.8 -15219.4 16706.9 PRESSURE: 624 -6162.78 80.7778 -91.8367 80.7778 -5602.51 194.489 -91.8367 194.489 -6033.94 GPRESSURE: 624 -6044.43 95.885 -87.3662 115.084 -5498.71 137.918 -79.1417 233.623 -5925.39 ENERGY: 624 1259.2768 898.2168 326.6386 0.0000 -41630.2664 4427.9648 0.0000 0.0000 0.0000 -34718.1695 0.0000 -34718.1695 -34718.1695 0.0000 -5933.0755 -5822.8437 104270.9078 -5933.0755 -5822.8437 LINE MINIMIZER BRACKET: DX 0.000359415 0.000392916 DU -2.73986 3.27349 DUDX -15219.4 -22.0723 16706.9 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 50886.8 TO 50.8868 PRESSURE: 625 -5686.04 106.269 -54.4431 106.269 -5291.19 161.2 -54.4431 161.2 -5982.84 GPRESSURE: 625 -6015.52 123.257 6.84996 148.552 -5525.44 104.986 -23.5438 156.097 -6079.8 ENERGY: 625 1264.7561 889.5959 326.5890 0.0000 -41620.7597 4414.3164 0.0000 0.0000 0.0000 -34725.5023 0.0000 -34725.5023 -34725.5023 0.0000 -5653.3593 -5873.5866 104270.9078 -5653.3593 -5873.5866 PRESSURE: 626 -5324.48 139.654 -10.9598 139.654 -5084.56 123.543 -10.9598 123.543 -6041.74 GPRESSURE: 626 -6023.12 149.103 107.489 179.724 -5575.55 71.9161 40.0109 80.8737 -6256.86 ENERGY: 626 1420.9754 919.1477 326.8797 0.0000 -41611.0313 4404.2810 0.0000 0.0000 0.0000 -34539.7474 0.0000 -34539.7474 -34539.7474 0.0000 -5483.5910 -5951.8430 104270.9078 -5483.5910 -5951.8430 LINE MINIMIZER BRACKET: DX 0.002048 0.002048 DU -7.33284 185.755 DUDX -50886.8 43646.8 137660 PRESSURE: 627 -5892.09 93.5438 -72.5175 93.5438 -5422.1 177.09 -72.5175 177.09 -5992.71 GPRESSURE: 627 -6024.38 110.813 -37.5221 133.404 -5510.23 120.216 -50.2444 191.649 -6005.61 ENERGY: 627 1243.4286 888.8343 326.5711 0.0000 -41625.1851 4420.1726 0.0000 0.0000 0.0000 -34746.1785 0.0000 -34746.1785 -34746.1785 0.0000 -5768.9622 -5846.7410 104270.9078 -5768.9622 -5846.7410 LINE MINIMIZER BRACKET: DX 0.00110163 0.000946366 DU -28.0091 20.6762 DUDX -50886.8 20.8624 43646.8 LINE MINIMIZER REDUCING GRADIENT FROM 48274.9 TO 48.2749 PRESSURE: 628 -5946.59 107.84 -67.8019 107.84 -5435.24 161.485 -67.8019 161.485 -5985.43 GPRESSURE: 628 -6073.25 118.363 -43.2375 142.97 -5532.69 113.735 -56.9465 183.106 -6022.17 ENERGY: 628 1240.1257 887.3610 326.5981 0.0000 -41636.1408 4413.9153 0.0000 0.0000 0.0000 -34768.1406 0.0000 -34768.1406 -34768.1406 0.0000 -5789.0863 -5876.0360 104270.9078 -5789.0863 -5876.0360 PRESSURE: 629 -6007.37 122.681 -63.4425 122.681 -5454.8 145.944 -63.4425 145.944 -5984.12 GPRESSURE: 629 -6122.23 126.232 -49.1262 152.771 -5555 107.508 -63.6951 174.769 -6038.7 ENERGY: 629 1240.5256 888.1446 326.6505 0.0000 -41647.0924 4408.1274 0.0000 0.0000 0.0000 -34783.6444 0.0000 -34783.6444 -34783.6444 0.0000 -5815.4288 -5905.3108 104270.9078 -5815.4288 -5905.3108 PRESSURE: 630 -6147.69 153.91 -55.688 153.91 -5513.13 114.861 -55.688 114.861 -5999.23 GPRESSURE: 630 -6220.59 142.934 -61.4249 173.066 -5599.11 95.6717 -77.3336 158.571 -6071.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 1252.4128 896.4809 326.8322 0.0000 -41668.9543 4397.9436 0.0000 0.0000 0.0000 -34795.2849 0.0000 -34795.2849 -34795.2849 0.0000 -5886.6842 -5963.7309 104270.9078 -5886.6842 -5963.7309 PRESSURE: 631 -6503.6 222.049 -43.3232 222.049 -5706.45 52.4396 -43.3232 52.4396 -6100.94 GPRESSURE: 631 -6419.35 180.262 -88.1757 216.37 -5685.21 74.6523 -105.226 128.181 -6136.4 ENERGY: 631 1320.5218 940.1623 327.5082 0.0000 -41712.5070 4383.0595 0.0000 0.0000 0.0000 -34741.2551 0.0000 -34741.2551 -34741.2551 0.0000 -6103.6654 -6080.3230 104270.9078 -6103.6654 -6080.3230 LINE MINIMIZER BRACKET: DX 0.00104424 0.00208849 DU -11.6405 54.0298 DUDX -23501.8 1204.73 50524.7 PRESSURE: 632 -6132.53 150.701 -56.4152 150.701 -5506.12 117.972 -56.4152 117.972 -5996.65 GPRESSURE: 632 -6210.72 141.209 -60.1684 170.999 -5594.71 96.8175 -75.9661 160.163 -6068.23 ENERGY: 632 1250.5593 895.2413 326.8094 0.0000 -41666.7692 4398.8790 0.0000 0.0000 0.0000 -34795.2802 0.0000 -34795.2802 -34795.2802 0.0000 -5878.4371 -5957.8884 104270.9078 -5878.4371 -5957.8884 LINE MINIMIZER BRACKET: DX 0.000104424 0.00208849 DU -0.00465707 54.0298 DUDX -1263.67 1204.73 50524.7 LINE MINIMIZER REDUCING GRADIENT FROM 69784.5 TO 69.7845 PRESSURE: 633 -6304.62 136.656 -28.8625 136.656 -5697.84 141.368 -28.8625 141.368 -6160.3 GPRESSURE: 633 -6280.45 133.374 -49.4462 154.225 -5677.86 108.274 -62.6103 154.229 -6132.01 ENERGY: 633 1254.7526 900.6798 327.3632 0.0000 -41705.7941 4388.0551 0.0000 0.0000 0.0000 -34834.9434 0.0000 -34834.9434 -34834.9434 0.0000 -6054.2514 -6030.1028 104270.9078 -6054.2514 -6030.1028 PRESSURE: 634 -6513.7 123.911 1.45146 123.911 -5924.08 163.484 1.45146 163.484 -6358.17 GPRESSURE: 634 -6349.28 127.011 -38.1259 138.449 -5759.85 119.514 -48.3521 148.731 -6193.28 ENERGY: 634 1279.3704 914.6186 328.0440 0.0000 -41744.7273 4379.8960 0.0000 0.0000 0.0000 -34842.7983 0.0000 -34842.7983 -34842.7983 0.0000 -6265.3187 -6100.8012 104270.9078 -6265.3187 -6100.8012 PRESSURE: 635 -7044.59 102.261 71.0953 102.261 -6480.66 203.19 71.0953 203.19 -6856.8 GPRESSURE: 635 -6484.95 118.674 -13.5557 109.974 -5920.91 141.471 -16.986 139.024 -6308.92 ENERGY: 635 1391.1517 967.8161 329.7667 0.0000 -41822.3648 4371.4642 0.0000 0.0000 0.0000 -34762.1662 0.0000 -34762.1662 -34762.1662 0.0000 -6794.0192 -6238.2610 104270.9078 -6794.0192 -6238.2610 LINE MINIMIZER BRACKET: DX 0.000795178 0.00159036 DU -7.85496 80.6322 DUDX -29923 10198.8 91452.2 PRESSURE: 636 -6457.09 127.029 -6.51085 127.029 -5863.35 158.001 -6.51085 158.001 -6304.68 GPRESSURE: 636 -6331.89 128.492 -41.051 142.363 -5739.14 116.682 -52.0518 150.09 -6177.96 ENERGY: 636 1271.1662 910.2754 327.8593 0.0000 -41734.8503 4381.7177 0.0000 0.0000 0.0000 -34843.8317 0.0000 -34843.8317 -34843.8317 0.0000 -6208.3755 -6082.9965 104270.9078 -6208.3755 -6082.9965 LINE MINIMIZER BRACKET: DX 0.000593209 0.000201969 DU -8.88827 1.03332 DUDX -29923 -19.7323 10198.8 LINE MINIMIZER REDUCING GRADIENT FROM 60543.1 TO 60.5431 PRESSURE: 637 -6442.95 161.162 -23.5575 161.162 -5796.27 103.171 -23.5575 103.171 -6237.11 GPRESSURE: 637 -6400.13 149.897 -53.0035 156.462 -5754.35 113.455 -63.9366 137.175 -6172.37 ENERGY: 637 1257.3584 905.4768 327.8560 0.0000 -41746.0394 4374.3122 0.0000 0.0000 0.0000 -34881.0361 0.0000 -34881.0361 -34881.0361 0.0000 -6158.7738 -6108.9493 104270.9078 -6158.7738 -6108.9493 PRESSURE: 638 -6461.48 198.302 -41.4361 198.302 -5762.97 47.9556 -41.4361 47.9556 -6203.63 GPRESSURE: 638 -6465.35 172.511 -65.6522 171.236 -5766.7 111.637 -76.2221 125.137 -6162.37 ENERGY: 638 1260.0815 906.8762 327.9445 0.0000 -41757.1992 4369.5053 0.0000 0.0000 0.0000 -34892.7917 0.0000 -34892.7917 -34892.7917 0.0000 -6142.6931 -6131.4732 104270.9078 -6142.6931 -6131.4732 PRESSURE: 639 -6596.59 281.353 -79.2837 281.353 -5797.84 -63.771 -79.2837 -63.771 -6238.76 GPRESSURE: 639 -6586.7 221.358 -92.8755 202.888 -5782.76 112.107 -101.884 103.642 -6129.21 ENERGY: 639 1315.2099 928.2993 328.3866 0.0000 -41779.3680 4367.6163 0.0000 0.0000 0.0000 -34839.8559 0.0000 -34839.8559 -34839.8559 0.0000 -6211.0650 -6166.2231 104270.9078 -6211.0650 -6166.2231 LINE MINIMIZER BRACKET: DX 0.000825245 0.00165049 DU -11.7557 52.9359 DUDX -29669 1181.3 63014.7 PRESSURE: 640 -6458.16 194.464 -39.6167 194.464 -5764.79 53.4913 -39.6167 53.4913 -6205.45 GPRESSURE: 640 -6458.97 170.205 -64.3604 169.738 -5765.61 111.752 -74.9796 126.298 -6163.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 1259.0652 906.4571 327.9316 0.0000 -41756.0873 4369.8697 0.0000 0.0000 0.0000 -34892.7637 0.0000 -34892.7637 -34892.7637 0.0000 -6142.8035 -6129.3852 104270.9078 -6142.8035 -6129.3852 LINE MINIMIZER BRACKET: DX 8.25245e-05 0.00165049 DU -0.0280136 52.9359 DUDX -1904.11 1181.3 63014.7 PRESSURE: 641 -6460.15 196.811 -40.7277 196.811 -5763.64 50.1069 -40.7277 50.1069 -6204.29 GPRESSURE: 641 -6462.88 171.616 -65.1488 170.656 -5766.27 111.681 -75.7382 125.588 -6162.84 ENERGY: 641 1259.6671 906.7060 327.9394 0.0000 -41756.7669 4369.6438 0.0000 0.0000 0.0000 -34892.8106 0.0000 -34892.8106 -34892.8106 0.0000 -6142.6939 -6130.6639 104270.9078 -6142.6939 -6130.6639 LINE MINIMIZER BRACKET: DX 5.04727e-05 3.20518e-05 DU -0.0469108 0.0188972 DUDX -1904.11 -17.079 1181.3 LINE MINIMIZER REDUCING GRADIENT FROM 56606.1 TO 56.6061 PRESSURE: 642 -6414.66 197.919 -48.6847 197.919 -5724.58 60.9054 -48.6847 60.9054 -6174.85 GPRESSURE: 642 -6486.93 199.645 -66.5785 188.95 -5783.36 120.031 -72.3702 106.413 -6213.91 ENERGY: 642 1248.1343 898.7786 327.8335 0.0000 -41765.8349 4366.0454 0.0000 0.0000 0.0000 -34925.0431 0.0000 -34925.0431 -34925.0431 0.0000 -6104.6945 -6161.4026 104270.9078 -6104.6945 -6161.4026 PRESSURE: 643 -6399.19 199.799 -58.1873 199.799 -5715.11 72.2356 -58.1873 72.2356 -6174.83 GPRESSURE: 643 -6507.76 228.208 -68.2253 207.521 -5798.72 129.607 -69.047 88.2252 -6262.76 ENERGY: 643 1251.6589 897.0003 327.7880 0.0000 -41774.9570 4364.5447 0.0000 0.0000 0.0000 -34933.9651 0.0000 -34933.9651 -34933.9651 0.0000 -6096.3754 -6189.7448 104270.9078 -6096.3754 -6189.7448 PRESSURE: 644 -6458.73 205.912 -81.7242 205.912 -5784.95 96.4385 -81.7242 96.4385 -6262.46 GPRESSURE: 644 -6539.9 287.036 -72.1451 245.634 -5824.26 152.488 -62.4297 54.9382 -6353.51 ENERGY: 644 1303.7081 911.8832 327.8769 0.0000 -41793.3120 4367.7768 0.0000 0.0000 0.0000 -34882.0669 0.0000 -34882.0669 -34882.0669 0.0000 -6168.7129 -6239.2231 104270.9078 -6168.7129 -6239.2231 LINE MINIMIZER BRACKET: DX 0.000776037 0.00155207 DU -8.9219 51.8981 DUDX -26501.5 3501.79 63343.7 PRESSURE: 645 -6399.43 199.538 -57.0001 199.538 -5714.69 70.8946 -57.0001 70.8946 -6173.3 GPRESSURE: 645 -6505.48 224.844 -68.0229 205.335 -5797.02 128.434 -69.4343 90.3046 -6257.15 ENERGY: 645 1250.4730 896.8909 327.7902 0.0000 -41773.8879 4364.6123 0.0000 0.0000 0.0000 -34934.1215 0.0000 -34934.1215 -34934.1215 0.0000 -6095.8083 -6186.5506 104270.9078 -6095.8083 -6186.5506 LINE MINIMIZER BRACKET: DX 0.000685444 9.05927e-05 DU -9.07836 0.15646 DUDX -26501.5 3.36834 3501.79 LINE MINIMIZER REDUCING GRADIENT FROM 44222.8 TO 44.2228 PRESSURE: 646 -6521.32 223.253 -70.2934 223.253 -5856.92 89.7779 -70.2934 89.7779 -6255.3 GPRESSURE: 646 -6523.97 239.175 -65.2485 226.169 -5844.76 132.502 -56.5913 81.2344 -6271.29 ENERGY: 646 1255.9821 890.7655 327.7072 0.0000 -41797.6136 4363.6372 0.0000 0.0000 0.0000 -34959.5216 0.0000 -34959.5216 -34959.5216 0.0000 -6211.1785 -6213.3421 104270.9078 -6211.1785 -6213.3421 PRESSURE: 647 -6666.85 249.24 -83.4268 249.24 -6020.91 107.127 -83.4268 107.127 -6361.33 GPRESSURE: 647 -6541.86 254.837 -62.1522 248.122 -5891.2 136.73 -43.486 72.1916 -6285.14 ENERGY: 647 1274.4955 890.2416 327.6941 0.0000 -41821.4400 4364.1264 0.0000 0.0000 0.0000 -34964.8824 0.0000 -34964.8824 -34964.8824 0.0000 -6349.6959 -6239.3992 104270.9078 -6349.6959 -6239.3992 PRESSURE: 648 -7029.23 307.694 -109.306 307.694 -6413.82 137.398 -109.306 137.398 -6646.16 GPRESSURE: 648 -6575.84 290.034 -54.9964 295.242 -5980.16 145.622 -16.5551 54.1811 -6312.48 ENERGY: 648 1350.7258 905.9667 327.8707 0.0000 -41869.4391 4369.5160 0.0000 0.0000 0.0000 -34915.3599 0.0000 -34915.3599 -34915.3599 0.0000 -6696.4028 -6289.4916 104270.9078 -6696.4028 -6289.4916 LINE MINIMIZER BRACKET: DX 0.000800561 0.00160112 DU -5.36085 49.5225 DUDX -19224.6 5816.04 56093.6 PRESSURE: 649 -6630.9 243 -80.3853 243 -5980.85 103.225 -80.3853 103.225 -6334.52 GPRESSURE: 649 -6537.74 251.077 -62.8977 242.919 -5880.51 135.73 -46.5519 74.2872 -6281.93 ENERGY: 649 1269.0307 889.8641 327.6910 0.0000 -41815.8904 4363.8820 0.0000 0.0000 0.0000 -34965.4226 0.0000 -34965.4226 -34965.4226 0.0000 -6315.4230 -6233.3940 104270.9078 -6315.4230 -6233.3940 LINE MINIMIZER BRACKET: DX 0.000614502 0.000186059 DU -5.90108 0.540224 DUDX -19224.6 -8.33886 5816.04 LINE MINIMIZER REDUCING GRADIENT FROM 39348.9 TO 39.3489 PRESSURE: 650 -6613.38 237.377 -73.0867 237.377 -5953.59 101.281 -73.0867 101.281 -6372.37 GPRESSURE: 650 -6523.99 241.514 -80.4613 252.056 -5876.13 154.534 -47.1909 88.5725 -6285.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 1264.3190 885.8061 327.4470 0.0000 -41827.9022 4363.2069 0.0000 0.0000 0.0000 -34987.1232 0.0000 -34987.1232 -34987.1232 0.0000 -6313.1131 -6228.4685 104270.9078 -6313.1131 -6228.4685 PRESSURE: 651 -6614.54 232.3 -66.5077 232.3 -5945.36 98.9596 -66.5077 98.9596 -6429.08 GPRESSURE: 651 -6509.65 232.142 -98.7155 261.214 -5871.71 173.371 -47.953 102.651 -6287.7 ENERGY: 651 1271.0007 885.7726 327.2631 0.0000 -41839.9636 4363.7291 0.0000 0.0000 0.0000 -34992.1981 0.0000 -34992.1981 -34992.1981 0.0000 -6329.6614 -6223.0202 104270.9078 -6329.6614 -6223.0202 PRESSURE: 652 -6673.15 223.801 -55.7474 223.801 -5986.2 93.3649 -55.7474 93.3649 -6598.88 GPRESSURE: 652 -6479.28 214.014 -137.353 279.54 -5862.96 211.214 -49.9615 130.301 -6289.49 ENERGY: 652 1318.7073 897.7232 327.0764 0.0000 -41864.2412 4368.3585 0.0000 0.0000 0.0000 -34952.3758 0.0000 -34952.3758 -34952.3758 0.0000 -6419.4105 -6210.5781 104270.9078 -6419.4105 -6210.5781 LINE MINIMIZER BRACKET: DX 0.000762676 0.00152535 DU -5.07489 39.8223 DUDX -17560.6 4250.7 47993.7 PRESSURE: 653 -6612.87 233.246 -67.7303 233.246 -5945.48 99.434 -67.7303 99.434 -6416.56 GPRESSURE: 653 -6512.52 233.952 -95.1019 259.428 -5872.58 169.692 -47.7938 99.9171 -6287.32 ENERGY: 653 1268.8029 885.4640 327.2942 0.0000 -41837.6120 4363.5335 0.0000 0.0000 0.0000 -34992.5174 0.0000 -34992.5174 -34992.5174 0.0000 -6324.9699 -6224.1368 104270.9078 -6324.9699 -6224.1368 LINE MINIMIZER BRACKET: DX 0.00061403 0.000148646 DU -5.39422 0.319323 DUDX -17560.6 -2.81005 4250.7 LINE MINIMIZER REDUCING GRADIENT FROM 33817.9 TO 33.8179 PRESSURE: 654 -6514.72 245.461 -87.333 245.461 -5888.95 109.336 -87.333 109.336 -6331.1 GPRESSURE: 654 -6516.97 238.726 -108.5 273.17 -5879.77 165.704 -54.0274 99.0904 -6316.62 ENERGY: 654 1259.0232 881.7634 327.2717 0.0000 -41842.9670 4363.2101 0.0000 0.0000 0.0000 -35011.6986 0.0000 -35011.6986 -35011.6986 0.0000 -6244.9210 -6237.7852 104270.9078 -6244.9210 -6237.7852 PRESSURE: 655 -6431.47 258.751 -107.007 258.751 -5847.56 119.177 -107.007 119.177 -6262.56 GPRESSURE: 655 -6520.22 243.26 -121.776 286.612 -5886.26 161.549 -59.8604 98.2067 -6345.88 ENERGY: 655 1258.0463 880.7860 327.2980 0.0000 -41848.3674 4363.9043 0.0000 0.0000 0.0000 -35018.3328 0.0000 -35018.3328 -35018.3328 0.0000 -6180.5297 -6250.7879 104270.9078 -6180.5297 -6250.7879 PRESSURE: 656 -6309.71 288.411 -146.485 288.411 -5809.85 138.584 -146.485 138.584 -6176.09 GPRESSURE: 656 -6523.22 251.481 -147.867 312.496 -5896.93 152.598 -70.2411 96.1338 -6404.1 ENERGY: 656 1282.2646 887.0560 327.4968 0.0000 -41859.2735 4368.3342 0.0000 0.0000 0.0000 -34994.1219 0.0000 -34994.1219 -34994.1219 0.0000 -6098.5520 -6274.7491 104270.9078 -6098.5520 -6274.7491 LINE MINIMIZER BRACKET: DX 0.000753476 0.00150695 DU -6.6342 24.2109 DUDX -17119 -493.306 32590.1 PRESSURE: 657 -6416.61 261.532 -110.957 261.532 -5841.11 121.12 -110.957 121.12 -6250.86 GPRESSURE: 657 -6520.74 244.133 -124.423 289.26 -5887.48 160.679 -60.9859 98.0032 -6351.71 ENERGY: 657 1258.9018 880.9185 327.3092 0.0000 -41849.4524 4364.1649 0.0000 0.0000 0.0000 -35018.1580 0.0000 -35018.1580 -35018.1580 0.0000 -6169.5269 -6253.3090 104270.9078 -6169.5269 -6253.3090 LINE MINIMIZER BRACKET: DX 0.000753476 0.000150695 DU -6.6342 0.17475 DUDX -17119 -493.306 2824.21 PRESSURE: 658 -6429.22 259.164 -107.595 259.164 -5846.56 119.468 -107.595 119.468 -6260.78 GPRESSURE: 658 -6520.31 243.391 -122.17 287.008 -5886.44 161.421 -60.0288 98.1776 -6346.76 ENERGY: 658 1258.1518 880.7988 327.2996 0.0000 -41848.5298 4363.9406 0.0000 0.0000 0.0000 -35018.3390 0.0000 -35018.3390 -35018.3390 0.0000 -6178.8509 -6251.1686 104270.9078 -6178.8509 -6251.1686 LINE MINIMIZER BRACKET: DX 2.2487e-05 0.000128208 DU -0.00625856 0.181008 DUDX -493.306 1.87897 2824.21 LINE MINIMIZER REDUCING GRADIENT FROM 38580.2 TO 38.5802 PRESSURE: 659 -6476.05 261.423 -96.1285 261.423 -5872.99 137.176 -96.1285 137.176 -6295.78 GPRESSURE: 659 -6523.46 246.452 -114.185 284.364 -5883.03 171.727 -59.8298 121.453 -6362.57 ENERGY: 659 1257.2772 880.4743 327.4893 0.0000 -41868.6729 4364.8255 0.0000 0.0000 0.0000 -35038.6066 0.0000 -35038.6066 -35038.6066 0.0000 -6214.9401 -6256.3562 104270.9078 -6214.9401 -6256.3562 PRESSURE: 660 -6539.95 264.444 -84.6047 264.444 -5914.79 153.891 -84.6047 153.891 -6346.47 GPRESSURE: 660 -6525.96 249.858 -106.159 281.77 -5878.04 182.021 -59.2441 144.959 -6377.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 1262.6269 882.9885 327.7237 0.0000 -41888.8974 4366.7771 0.0000 0.0000 0.0000 -35048.7813 0.0000 -35048.7813 -35048.7813 0.0000 -6267.0694 -6260.3820 104270.9078 -6267.0694 -6260.3820 PRESSURE: 661 -6719.03 272.444 -61.4999 272.444 -6044.27 184.229 -61.4999 184.229 -6494.9 GPRESSURE: 661 -6529.06 257.47 -90.1315 276.507 -5863.05 202.497 -57.0005 192.522 -6402.41 ENERGY: 661 1292.2028 896.5145 328.3188 0.0000 -41929.5817 4373.8972 0.0000 0.0000 0.0000 -35038.6485 0.0000 -35038.6485 -35038.6485 0.0000 -6419.4004 -6264.8405 104270.9078 -6419.4004 -6264.8405 LINE MINIMIZER BRACKET: DX 0.000655893 0.00131179 DU -10.1747 10.1328 DUDX -23216.1 -7793.72 23309.9 PRESSURE: 662 -6578.51 266.236 -78.8021 266.236 -5941.56 161.905 -78.8021 161.905 -6377.85 GPRESSURE: 662 -6527 251.693 -102.123 280.482 -5874.92 187.184 -58.8082 156.843 -6383.98 ENERGY: 662 1267.6763 885.3207 327.8577 0.0000 -41899.0869 4368.1606 0.0000 0.0000 0.0000 -35050.0716 0.0000 -35050.0716 -35050.0716 0.0000 -6299.3079 -6261.9678 104270.9078 -6299.3079 -6261.9678 LINE MINIMIZER BRACKET: DX 0.000329411 0.000982375 DU -1.29032 11.4231 DUDX -7793.72 -19.5333 23309.9 LINE MINIMIZER REDUCING GRADIENT FROM 31117 TO 31.117 PRESSURE: 663 -6565.55 268.205 -78.204 268.205 -5958.1 135.155 -78.204 135.155 -6404.17 GPRESSURE: 663 -6527.44 257.404 -109.992 290.785 -5900.73 162.574 -59.0974 153.271 -6354.86 ENERGY: 663 1264.6014 886.3008 327.6257 0.0000 -41914.2329 4369.4617 0.0000 0.0000 0.0000 -35066.2434 0.0000 -35066.2434 -35066.2434 0.0000 -6309.2721 -6261.0062 104270.9078 -6309.2721 -6261.0062 PRESSURE: 664 -6567.28 270.977 -77.69 270.977 -5987.86 108.703 -77.69 108.703 -6446 GPRESSURE: 664 -6527.45 263.417 -117.778 301.306 -5925.82 138.481 -59.1547 149.896 -6325.67 ENERGY: 664 1269.0286 890.1015 327.4275 0.0000 -41929.5089 4371.5667 0.0000 0.0000 0.0000 -35071.3845 0.0000 -35071.3845 -35071.3845 0.0000 -6333.7135 -6259.6483 104270.9078 -6333.7135 -6259.6483 PRESSURE: 665 -6614.95 278.989 -76.9804 278.989 -6086.86 56.8027 -76.9804 56.8027 -6576.13 GPRESSURE: 665 -6526.3 276.41 -133.225 323.019 -5973.69 91.8453 -58.6683 143.761 -6266.95 ENERGY: 665 1300.4661 906.1296 327.1346 0.0000 -41960.4459 4378.2031 0.0000 0.0000 0.0000 -35048.5125 0.0000 -35048.5125 -35048.5125 0.0000 -6425.9810 -6255.6477 104270.9078 -6425.9810 -6255.6477 LINE MINIMIZER BRACKET: DX 0.000697032 0.00139406 DU -5.14117 22.872 DUDX -15293.8 542.099 32293.2 PRESSURE: 666 -6566.46 270.654 -77.7305 270.654 -5984.29 111.338 -77.7305 111.338 -6441.13 GPRESSURE: 666 -6527.48 262.792 -116.996 300.235 -5923.35 140.871 -59.1524 150.228 -6328.61 ENERGY: 666 1268.2479 889.5948 327.4458 0.0000 -41927.9773 4371.3199 0.0000 0.0000 0.0000 -35071.3689 0.0000 -35071.3689 -35071.3689 0.0000 -6330.6268 -6259.8111 104270.9078 -6330.6268 -6259.8111 LINE MINIMIZER BRACKET: DX 6.97032e-05 0.00139406 DU -0.015592 22.872 DUDX -1042.36 542.099 32293.2 PRESSURE: 667 -6566.97 270.861 -77.7033 270.861 -5986.58 109.632 -77.7033 109.632 -6444.26 GPRESSURE: 667 -6527.46 263.194 -117.5 300.925 -5924.95 139.323 -59.1534 150.01 -6326.71 ENERGY: 667 1268.7437 889.9189 327.4340 0.0000 -41928.9664 4371.4784 0.0000 0.0000 0.0000 -35071.3914 0.0000 -35071.3914 -35071.3914 0.0000 -6332.6031 -6259.7051 104270.9078 -6332.6031 -6259.7051 LINE MINIMIZER BRACKET: DX 4.50319e-05 2.46713e-05 DU -0.0224294 0.00683737 DUDX -1042.36 -18.7423 542.099 LINE MINIMIZER REDUCING GRADIENT FROM 28403.2 TO 28.4032 PRESSURE: 668 -6541.43 267.189 -85.9307 267.189 -5936.81 129.472 -85.9307 129.472 -6380.7 GPRESSURE: 668 -6540.06 262.168 -117.278 298.135 -5919.62 145.446 -62.6939 155.401 -6334.6 ENERGY: 668 1261.6308 888.2943 327.2902 0.0000 -41935.7890 4372.1025 0.0000 0.0000 0.0000 -35086.4712 0.0000 -35086.4712 -35086.4712 0.0000 -6286.3164 -6264.7614 104270.9078 -6286.3164 -6264.7614 PRESSURE: 669 -6528 264.343 -94.4701 264.343 -5899.05 149.284 -94.4701 149.284 -6328.77 GPRESSURE: 669 -6552.45 261.389 -117.539 295.418 -5913.93 151.748 -66.6359 160.904 -6341.99 ENERGY: 669 1259.8862 888.8767 327.1793 0.0000 -41942.7801 4373.3817 0.0000 0.0000 0.0000 -35093.4562 0.0000 -35093.4562 -35093.4562 0.0000 -6251.9393 -6269.4567 104270.9078 -6251.9393 -6269.4567 PRESSURE: 670 -6537.47 260.935 -112.387 260.935 -5859.41 188.768 -112.387 188.768 -6259.51 GPRESSURE: 670 -6576.51 260.495 -119.464 290.124 -5901.44 164.789 -75.6724 172.165 -6355.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 1272.4104 896.6694 327.0584 0.0000 -41957.2506 4377.9130 0.0000 0.0000 0.0000 -35083.1995 0.0000 -35083.1995 -35083.1995 0.0000 -6218.7996 -6277.6698 104270.9078 -6218.7996 -6277.6698 LINE MINIMIZER BRACKET: DX 0.000673945 0.00134789 DU -6.98496 10.2567 DUDX -16366.7 -4363.73 19576.1 PRESSURE: 671 -6526.1 263.513 -97.653 263.513 -5888.28 156.487 -97.653 156.487 -6312.72 GPRESSURE: 671 -6556.89 261.174 -117.748 294.455 -5911.78 154.075 -68.1675 162.926 -6344.56 ENERGY: 671 1260.5802 889.6381 327.1472 0.0000 -41945.3694 4374.0112 0.0000 0.0000 0.0000 -35093.9928 0.0000 -35093.9928 -35093.9928 0.0000 -6242.3679 -6271.0761 104270.9078 -6242.3679 -6271.0761 LINE MINIMIZER BRACKET: DX 0.000245625 0.00110226 DU -0.536588 10.7933 DUDX -4363.73 4.18118 19576.1 LINE MINIMIZER REDUCING GRADIENT FROM 28017.9 TO 28.0179 PRESSURE: 672 -6526.6 264.254 -74.6006 264.254 -5904.92 144.292 -74.6006 144.292 -6317.02 GPRESSURE: 672 -6551.2 270.984 -94.9053 299.173 -5944.04 144.169 -51.5909 145.92 -6372.35 ENERGY: 672 1258.3984 889.6225 326.9809 0.0000 -41957.7003 4374.6675 0.0000 0.0000 0.0000 -35108.0311 0.0000 -35108.0311 -35108.0311 0.0000 -6249.5105 -6289.1950 104270.9078 -6249.5105 -6289.1950 PRESSURE: 673 -6538.97 264.641 -51.6847 264.641 -5932.49 131.415 -51.6847 131.415 -6332.09 GPRESSURE: 673 -6545.25 280.642 -72.0765 303.726 -5976.46 134.25 -35.0394 128.76 -6400.19 ENERGY: 673 1261.4190 891.6486 326.8370 0.0000 -41970.2195 4375.9548 0.0000 0.0000 0.0000 -35114.3601 0.0000 -35114.3601 -35114.3601 0.0000 -6267.8494 -6307.2995 104270.9078 -6267.8494 -6307.2995 PRESSURE: 674 -6599.41 264.197 -6.26109 264.197 -6020.47 103.653 -6.26109 103.653 -6394.44 GPRESSURE: 674 -6532.65 299.464 -26.3512 312.319 -6041.84 114.332 -1.89966 93.9546 -6455.84 ENERGY: 674 1283.0387 901.8856 326.6190 0.0000 -41995.8240 4380.4297 0.0000 0.0000 0.0000 -35103.8510 0.0000 -35103.8510 -35103.8510 0.0000 -6338.1074 -6343.4440 104270.9078 -6338.1074 -6343.4440 LINE MINIMIZER BRACKET: DX 0.0006385 0.001277 DU -6.32893 10.5091 DUDX -15948.5 -3868.43 20354.3 PRESSURE: 675 -6545.42 264.69 -44.3745 264.69 -5943.63 127.169 -44.3745 127.169 -6339.18 GPRESSURE: 675 -6543.29 283.703 -64.7644 305.152 -5986.88 131.088 -29.7353 123.255 -6409.09 ENERGY: 675 1263.4811 892.7298 326.7958 0.0000 -41974.2624 4376.4999 0.0000 0.0000 0.0000 -35114.7558 0.0000 -35114.7558 -35114.7558 0.0000 -6276.0754 -6313.0842 104270.9078 -6276.0754 -6313.0842 LINE MINIMIZER BRACKET: DX 0.000204167 0.00107283 DU -0.395775 10.9048 DUDX -3868.43 -2.19494 20354.3 LINE MINIMIZER REDUCING GRADIENT FROM 30407.2 TO 30.4072 PRESSURE: 676 -6584.41 268.062 -58.4135 268.062 -5967.75 134.343 -58.4135 134.343 -6367.73 GPRESSURE: 676 -6551.94 263.62 -76.9251 285.043 -5980.58 136.855 -44.6341 135.63 -6388.55 ENERGY: 676 1263.7388 892.4480 326.5968 0.0000 -41989.0348 4377.4205 0.0000 0.0000 0.0000 -35128.8307 0.0000 -35128.8307 -35128.8307 0.0000 -6306.6281 -6307.0270 104270.9078 -6306.6281 -6307.0270 PRESSURE: 677 -6635.15 271.907 -72.1002 271.907 -6002.67 142.024 -72.1002 142.024 -6407.96 GPRESSURE: 677 -6560.14 243.693 -89.1914 265.002 -5973.91 142.965 -59.4861 148.145 -6368.26 ENERGY: 677 1268.9883 894.2119 326.4203 0.0000 -42004.0016 4379.0017 0.0000 0.0000 0.0000 -35135.3794 0.0000 -35135.3794 -35135.3794 0.0000 -6348.5936 -6300.7697 104270.9078 -6348.5936 -6300.7697 PRESSURE: 678 -6771.65 280.855 -98.5304 280.855 -6104.93 159.049 -98.5304 159.049 -6523.54 GPRESSURE: 678 -6574.91 204.356 -114.08 225.202 -5959.41 156.223 -89.0758 173.605 -6328.42 ENERGY: 678 1294.4278 903.9162 326.1330 0.0000 -42034.5189 4384.1683 0.0000 0.0000 0.0000 -35125.8736 0.0000 -35125.8736 -35125.8736 0.0000 -6466.7079 -6287.5795 104270.9078 -6466.7079 -6287.5795 LINE MINIMIZER BRACKET: DX 0.000586557 0.00117311 DU -6.54865 9.5058 DUDX -17581.1 -4750.71 20964.4 PRESSURE: 679 -6656.86 273.451 -77.0728 273.451 -6018.34 145.011 -77.0728 145.011 -6425.83 GPRESSURE: 679 -6563.04 236.381 -93.752 257.628 -5971.38 145.322 -64.9636 152.819 -6360.86 ENERGY: 679 1272.1897 895.3836 326.3607 0.0000 -42009.5873 4379.7544 0.0000 0.0000 0.0000 -35135.8990 0.0000 -35135.8990 -35135.8990 0.0000 -6367.0129 -6298.4255 104270.9078 -6367.0129 -6298.4255 LINE MINIMIZER BRACKET: DX 0.00021679 0.000956323 DU -0.519587 10.0254 DUDX -4750.71 -5.45687 20964.4 LINE MINIMIZER REDUCING GRADIENT FROM 26924.4 TO 26.9244 PRESSURE: 680 -6609.92 242.516 -61.3552 242.516 -6004.85 147.618 -61.3552 147.618 -6395.58 GPRESSURE: 680 -6569.11 216.098 -86.4312 240.611 -5985.64 139.271 -60.2429 153.414 -6375.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 1267.8234 890.3373 326.4070 0.0000 -42014.2194 4380.5064 0.0000 0.0000 0.0000 -35149.1453 0.0000 -35149.1453 -35149.1453 0.0000 -6336.7841 -6310.1459 104270.9078 -6336.7841 -6310.1459 PRESSURE: 681 -6573.14 211.769 -45.5216 211.769 -6000.89 149.694 -45.5216 149.694 -6374.52 GPRESSURE: 681 -6574.72 195.556 -79.2433 223.29 -5999.27 133.026 -55.5032 153.836 -6390.21 ENERGY: 681 1267.3449 886.8174 326.4771 0.0000 -42019.0336 4381.8006 0.0000 0.0000 0.0000 -35156.5936 0.0000 -35156.5936 -35156.5936 0.0000 -6316.1845 -6321.3993 104270.9078 -6316.1845 -6321.3993 PRESSURE: 682 -6529.98 150.903 -13.6335 150.903 -6021.34 152.228 -13.6335 152.228 -6359.79 GPRESSURE: 682 -6584.45 153.878 -65.3206 187.928 -6024.36 119.943 -46.0306 154.162 -6418.22 ENERGY: 682 1278.0069 884.3632 326.6893 0.0000 -42029.1781 4386.0284 0.0000 0.0000 0.0000 -35154.0903 0.0000 -35154.0903 -35154.0903 0.0000 -6303.7018 -6342.3445 104270.9078 -6303.7018 -6342.3445 LINE MINIMIZER BRACKET: DX 0.000600194 0.00120039 DU -7.44829 2.50334 DUDX -17241.9 -7575.88 11748.1 PRESSURE: 683 -6551.4 187.814 -33.0564 187.814 -6004.38 150.94 -33.0564 150.94 -6364.39 GPRESSURE: 683 -6578.77 179.311 -73.7181 209.541 -6009.43 127.986 -51.7942 154.041 -6401.37 ENERGY: 683 1269.6810 885.1261 326.5488 0.0000 -42022.9274 4383.1966 0.0000 0.0000 0.0000 -35158.3748 0.0000 -35158.3748 -35158.3748 0.0000 -6306.7231 -6329.8557 104270.9078 -6306.7231 -6329.8557 LINE MINIMIZER BRACKET: DX 0.000470639 0.000729749 DU -1.78123 4.28457 DUDX -7575.88 -1.06767 11748.1 LINE MINIMIZER REDUCING GRADIENT FROM 29595.8 TO 29.5958 PRESSURE: 684 -6555.06 192.262 -49.2315 192.262 -6007.99 146.583 -49.2315 146.583 -6370.64 GPRESSURE: 684 -6577.24 182.575 -75.9918 213.687 -6014.13 127.517 -61.2305 158.382 -6398.79 ENERGY: 684 1266.4544 882.4717 326.3733 0.0000 -42031.2974 4384.3700 0.0000 0.0000 0.0000 -35171.6279 0.0000 -35171.6279 -35171.6279 0.0000 -6311.2277 -6330.0548 104270.9078 -6311.2277 -6330.0548 PRESSURE: 685 -6569.57 196.666 -65.3429 196.666 -6021.07 142.548 -65.3429 142.548 -6386.89 GPRESSURE: 685 -6575.68 185.697 -78.3307 217.72 -6018.44 127.346 -70.5479 162.943 -6396 ENERGY: 685 1267.0057 881.5201 326.2229 0.0000 -42039.8543 4386.0771 0.0000 0.0000 0.0000 -35179.0285 0.0000 -35179.0285 -35179.0285 0.0000 -6325.8401 -6330.0395 104270.9078 -6325.8401 -6330.0395 PRESSURE: 686 -6630.97 205.212 -97.3944 205.212 -6075.76 135.617 -97.3944 135.617 -6449.51 GPRESSURE: 686 -6572.42 191.519 -83.1864 225.47 -6025.91 127.995 -88.7923 172.819 -6389.76 ENERGY: 686 1279.5432 884.7044 325.9973 0.0000 -42057.5381 4391.1151 0.0000 0.0000 0.0000 -35176.1782 0.0000 -35176.1782 -35176.1782 0.0000 -6385.4106 -6329.3643 104270.9078 -6385.4106 -6329.3643 LINE MINIMIZER BRACKET: DX 0.000546328 0.00109266 DU -7.40052 2.85025 DUDX -18904.5 -8173.41 13457.5 PRESSURE: 687 -6587.73 199.962 -77.5163 199.962 -6037.34 139.747 -77.5163 139.747 -6405.92 GPRESSURE: 687 -6574.44 187.976 -80.1447 220.711 -6021.48 127.445 -77.5241 166.576 -6393.77 ENERGY: 687 1269.9554 881.9303 326.1256 0.0000 -42046.4684 4387.7302 0.0000 0.0000 0.0000 -35180.7271 0.0000 -35180.7271 -35180.7271 0.0000 -6343.6645 -6329.8948 104270.9078 -6343.6645 -6329.8948 LINE MINIMIZER BRACKET: DX 0.000414151 0.000678505 DU -1.6986 4.54885 DUDX -8173.41 -4.42313 13457.5 LINE MINIMIZER REDUCING GRADIENT FROM 21233.8 TO 21.2338 PRESSURE: 688 -6616.96 191.141 -66.524 191.141 -6060.18 150.782 -66.524 150.782 -6441.03 GPRESSURE: 688 -6578.72 178.34 -80.8903 210.9 -6019.61 133.521 -81.387 168.909 -6398.5 ENERGY: 688 1270.7365 881.5590 326.1010 0.0000 -42058.3097 4388.5151 0.0000 0.0000 0.0000 -35191.3980 0.0000 -35191.3980 -35191.3980 0.0000 -6372.7248 -6332.2755 104270.9078 -6372.7248 -6332.2755 PRESSURE: 689 -6654.26 182.356 -55.4065 182.356 -6090.17 161.377 -55.4065 161.377 -6483.19 GPRESSURE: 689 -6583.09 168.791 -81.5396 201.251 -6017.68 139.352 -85.0364 170.994 -6403.11 ENERGY: 689 1275.2394 882.2016 326.0882 0.0000 -42070.2746 4389.6606 0.0000 0.0000 0.0000 -35197.0848 0.0000 -35197.0848 -35197.0848 0.0000 -6409.2094 -6334.6280 104270.9078 -6409.2094 -6334.6280 PRESSURE: 690 -6753.01 164.766 -32.7341 164.766 -6171.72 181.251 -32.7341 181.251 -6588.83 GPRESSURE: 690 -6592.1 149.909 -82.457 182.39 -6013.72 150.279 -91.5986 174.429 -6412.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 1295.4337 886.5393 326.0981 0.0000 -42094.5941 4393.0468 0.0000 0.0000 0.0000 -35193.4762 0.0000 -35193.4762 -35193.4762 0.0000 -6504.5230 -6339.3086 104270.9078 -6504.5230 -6339.3086 LINE MINIMIZER BRACKET: DX 0.000619226 0.00123845 DU -5.68684 3.60863 DUDX -13205.2 -5159.33 11003.5 PRESSURE: 691 -6682.3 176.735 -48.2132 176.735 -6113.11 167.923 -48.2132 167.923 -6513.86 GPRESSURE: 691 -6585.91 162.718 -81.8776 195.153 -6016.43 142.955 -87.23 172.203 -6406.03 ENERGY: 691 1280.0685 883.1445 326.0862 0.0000 -42077.9877 4390.5829 0.0000 0.0000 0.0000 -35198.1055 0.0000 -35198.1055 -35198.1055 0.0000 -6436.4218 -6336.1236 104270.9078 -6436.4218 -6336.1236 LINE MINIMIZER BRACKET: DX 0.00039573 0.000842721 DU -1.02069 4.62932 DUDX -5159.33 -6.18959 11003.5 LINE MINIMIZER REDUCING GRADIENT FROM 32863.7 TO 32.8637 PRESSURE: 692 -6672.15 186.306 -64.9079 186.306 -6116.41 159.962 -64.9079 159.962 -6504.43 GPRESSURE: 692 -6584.77 176.079 -86.7584 205.935 -6037.99 136.809 -93.5185 165.52 -6419.65 ENERGY: 692 1276.9087 881.0430 326.2416 0.0000 -42087.8465 4391.9181 0.0000 0.0000 0.0000 -35211.7352 0.0000 -35211.7352 -35211.7352 0.0000 -6430.9947 -6347.4716 104270.9078 -6430.9947 -6347.4716 PRESSURE: 693 -6672.14 196.114 -81.5949 196.114 -6128.56 152.121 -81.5949 152.121 -6504.63 GPRESSURE: 693 -6583.39 189.527 -91.7627 216.739 -6058.72 130.591 -99.8561 158.694 -6432.98 ENERGY: 693 1276.7666 880.2371 326.4150 0.0000 -42097.8949 4393.7454 0.0000 0.0000 0.0000 -35220.7307 0.0000 -35220.7307 -35220.7307 0.0000 -6435.1089 -6358.3615 104270.9078 -6435.1089 -6358.3615 PRESSURE: 694 -6702.31 216.343 -114.999 216.343 -6179.59 136.695 -114.999 136.695 -6533.97 GPRESSURE: 694 -6579.62 216.765 -102.186 238.516 -6097.94 117.821 -112.703 144.522 -6458.68 ENERGY: 694 1285.5234 882.5210 326.8160 0.0000 -42118.5715 4398.9061 0.0000 0.0000 0.0000 -35224.8050 0.0000 -35224.8050 -35224.8050 0.0000 -6471.9547 -6378.7492 104270.9078 -6471.9547 -6378.7492 PRESSURE: 695 -6882.05 258.157 -182.221 258.157 -6387.63 107.082 -182.221 107.082 -6708.14 GPRESSURE: 695 -6567.11 272.774 -124.854 282.881 -6166.19 90.9538 -139.243 114.084 -6505.5 ENERGY: 695 1339.4664 902.7420 327.8315 0.0000 -42162.1596 4415.5042 0.0000 0.0000 0.0000 -35176.6155 0.0000 -35176.6155 -35176.6155 0.0000 -6659.2762 -6412.9328 104270.9078 -6659.2762 -6412.9328 LINE MINIMIZER BRACKET: DX 0.000970324 0.00194065 DU -4.0743 48.1896 DUDX -13772.3 5400.74 44475.6 PRESSURE: 696 -6689.78 210.573 -105.598 210.573 -6161.67 140.977 -105.598 140.977 -6521.81 GPRESSURE: 696 -6580.84 209.045 -99.1987 232.357 -6087.25 121.439 -109.069 148.56 -6451.58 ENERGY: 696 1281.8408 881.3527 326.6959 0.0000 -42112.6807 4397.2487 0.0000 0.0000 0.0000 -35225.5425 0.0000 -35225.5425 -35225.5425 0.0000 -6457.7556 -6373.2259 104270.9078 -6457.7556 -6373.2259 LINE MINIMIZER BRACKET: DX 0.000697373 0.000272951 DU -4.81172 0.737422 DUDX -13772.3 -7.83148 5400.74 LINE MINIMIZER REDUCING GRADIENT FROM 31723 TO 31.723 PRESSURE: 697 -6612.71 229.513 -108.199 229.513 -6030.63 136.506 -108.199 136.506 -6414.65 GPRESSURE: 697 -6589.18 211.688 -112.397 232.487 -6020.01 140.184 -121.689 148.725 -6427.53 ENERGY: 697 1270.5027 879.7749 326.7502 0.0000 -42122.2132 4401.0171 0.0000 0.0000 0.0000 -35244.1683 0.0000 -35244.1683 -35244.1683 0.0000 -6352.6630 -6345.5736 104270.9078 -6352.6630 -6345.5736 PRESSURE: 698 -6579.02 250.892 -110.408 250.892 -5939.34 129.642 -110.408 129.642 -6347.79 GPRESSURE: 698 -6598.04 215.765 -125.281 234.524 -5952.73 158.114 -133.677 147.609 -6403.36 ENERGY: 698 1277.3376 884.1395 326.8993 0.0000 -42132.5340 4406.7644 0.0000 0.0000 0.0000 -35237.3933 0.0000 -35237.3933 -35237.3933 0.0000 -6288.7163 -6318.0428 104270.9078 -6288.7163 -6318.0428 LINE MINIMIZER BRACKET: DX 0.000986594 0.000986594 DU -18.6258 6.775 DUDX -31723 -6033.93 19787.1 PRESSURE: 699 -6600.97 234.305 -108.77 234.305 -6005.76 135.123 -108.77 135.123 -6395.42 GPRESSURE: 699 -6591.23 212.515 -115.462 232.794 -6004.32 144.461 -124.575 148.589 -6421.91 ENERGY: 699 1270.4727 880.2622 326.7766 0.0000 -42124.5611 4402.1808 0.0000 0.0000 0.0000 -35244.8688 0.0000 -35244.8688 -35244.8688 0.0000 -6334.0516 -6339.1555 104270.9078 -6334.0516 -6339.1555 LINE MINIMIZER BRACKET: DX 0.00023072 0.000755874 DU -0.7005 7.4755 DUDX -6033.93 -11.2808 19787.1 LINE MINIMIZER REDUCING GRADIENT FROM 21243.3 TO 21.2433 PRESSURE: 700 -6558.33 231.72 -109.127 231.72 -5995.84 121.271 -109.127 121.271 -6395.22 GPRESSURE: 700 -6574.72 224.01 -112.525 244.286 -6003.99 134.556 -116.533 135.567 -6419.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 1267.8185 880.2795 326.6976 0.0000 -42133.6529 4403.9088 0.0000 0.0000 0.0000 -35254.9485 0.0000 -35254.9485 -35254.9485 0.0000 -6316.4647 -6332.6178 104270.9078 -6316.4647 -6332.6178 PRESSURE: 701 -6522.6 229.446 -109.692 229.446 -5992.94 107.338 -109.692 107.338 -6401.68 GPRESSURE: 701 -6558.56 235.554 -109.668 255.902 -6003.78 124.644 -108.59 122.564 -6416.64 ENERGY: 701 1268.2238 881.4037 326.6350 0.0000 -42142.8838 4405.9307 0.0000 0.0000 0.0000 -35260.6907 0.0000 -35260.6907 -35260.6907 0.0000 -6305.7364 -6326.3275 104270.9078 -6305.7364 -6326.3275 PRESSURE: 702 -6471.61 225.645 -111.382 225.645 -6007.75 79.2638 -111.382 79.2638 -6434.32 GPRESSURE: 702 -6527.03 258.642 -104.098 279.365 -6003.37 104.833 -92.9345 96.6511 -6412.18 ENERGY: 702 1278.1828 886.9770 326.5596 0.0000 -42161.7134 4410.8804 0.0000 0.0000 0.0000 -35259.1137 0.0000 -35259.1137 -35259.1137 0.0000 -6304.5618 -6314.1924 104270.9078 -6304.5618 -6314.1924 LINE MINIMIZER BRACKET: DX 0.000577237 0.00115447 DU -5.74214 1.57698 DUDX -13708.9 -6177.22 8896.59 PRESSURE: 703 -6498.41 227.775 -110.29 227.775 -5995.7 95.8877 -110.29 95.8877 -6411.85 GPRESSURE: 703 -6545.51 245.011 -107.36 265.474 -6003.64 116.541 -102.138 111.951 -6414.72 ENERGY: 703 1270.8285 883.1494 326.5960 0.0000 -42150.5339 4407.8095 0.0000 0.0000 0.0000 -35262.1505 0.0000 -35262.1505 -35262.1505 0.0000 -6301.9877 -6321.2881 104270.9078 -6301.9877 -6321.2881 LINE MINIMIZER BRACKET: DX 0.000472707 0.000681767 DU -1.45978 3.03675 DUDX -6177.22 -8.24805 8896.59 LINE MINIMIZER REDUCING GRADIENT FROM 25637.2 TO 25.6372 PRESSURE: 704 -6543.93 243.845 -121.468 243.845 -6023.3 101.65 -121.468 101.65 -6408.99 GPRESSURE: 704 -6553.82 249.318 -118.109 269.211 -6007.41 117.637 -106.808 113.893 -6413.6 ENERGY: 704 1271.6450 882.7609 326.6434 0.0000 -42164.2549 4409.9957 0.0000 0.0000 0.0000 -35273.2098 0.0000 -35273.2098 -35273.2098 0.0000 -6325.4042 -6324.9466 104270.9078 -6325.4042 -6324.9466 PRESSURE: 705 -6596.41 260.217 -132.615 260.217 -6057.57 107.294 -132.615 107.294 -6413.35 GPRESSURE: 705 -6561.94 253.848 -128.82 273.183 -6010.88 118.642 -111.439 115.762 -6412.52 ENERGY: 705 1274.6697 883.3387 326.7042 0.0000 -42178.1387 4412.5098 0.0000 0.0000 0.0000 -35280.9163 0.0000 -35280.9163 -35280.9163 0.0000 -6355.7759 -6328.4475 104270.9078 -6355.7759 -6328.4475 PRESSURE: 706 -6721.99 293.8 -154.829 293.8 -6145.9 118.274 -154.829 118.274 -6443.79 GPRESSURE: 706 -6577.34 263.536 -150.13 281.799 -6016.68 120.461 -120.608 119.355 -6410.35 ENERGY: 706 1287.3920 887.3926 326.8656 0.0000 -42206.3768 4418.5537 0.0000 0.0000 0.0000 -35286.1728 0.0000 -35286.1728 -35286.1728 0.0000 -6437.2269 -6334.7919 104270.9078 -6437.2269 -6334.7919 PRESSURE: 707 -7055.04 364.153 -199.004 364.153 -6400.13 138.316 -199.004 138.316 -6591.61 GPRESSURE: 707 -6604.3 285.465 -192.326 301.735 -6022.32 122.721 -138.595 125.367 -6405.13 ENERGY: 707 1340.0276 907.0858 327.3469 0.0000 -42264.7034 4434.9640 0.0000 0.0000 0.0000 -35255.2791 0.0000 -35255.2791 -35255.2791 0.0000 -6682.2619 -6343.9121 104270.9078 -6682.2619 -6343.9121 LINE MINIMIZER BRACKET: DX 0.000993727 0.00198745 DU -5.25652 30.8937 DUDX -12116.9 1574.5 29694.6 PRESSURE: 708 -6706.2 289.886 -152.29 289.886 -6134.42 117.043 -152.29 117.043 -6438.84 GPRESSURE: 708 -6575.63 262.376 -147.698 280.758 -6016.09 120.271 -119.567 118.959 -6410.62 ENERGY: 708 1285.4784 886.7315 326.8444 0.0000 -42203.1061 4417.7902 0.0000 0.0000 0.0000 -35286.2615 0.0000 -35286.2615 -35286.2615 0.0000 -6426.4857 -6334.1124 104270.9078 -6426.4857 -6334.1124 LINE MINIMIZER BRACKET: DX 0.000879757 0.00011397 DU -5.3452 0.0886746 DUDX -12116.9 -6.20074 1574.5 LINE MINIMIZER REDUCING GRADIENT FROM 33637.7 TO 33.6377 PRESSURE: 709 -6630.46 290.989 -114.199 290.989 -6068.88 76.2396 -114.199 76.2396 -6428.8 GPRESSURE: 709 -6572.37 267.792 -135.534 285.039 -6003.3 88.4346 -99.681 73.0483 -6434.31 ENERGY: 709 1277.7393 883.3995 326.8971 0.0000 -42218.2494 4424.0565 0.0000 0.0000 0.0000 -35306.1571 0.0000 -35306.1571 -35306.1571 0.0000 -6376.0472 -6336.6604 104270.9078 -6376.0472 -6336.6604 PRESSURE: 710 -6591.11 292.121 -77.3489 292.121 -6038.98 34.415 -77.3489 34.415 -6454.67 GPRESSURE: 710 -6566.93 272.682 -122.964 288.868 -5989.61 56.1045 -79.5647 27.1441 -6457.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 1282.5365 884.3107 327.0303 0.0000 -42234.1453 4432.2423 0.0000 0.0000 0.0000 -35308.0254 0.0000 -35308.0254 -35308.0254 0.0000 -6361.5840 -6337.9928 104270.9078 -6361.5840 -6337.9928 PRESSURE: 711 -6620.29 294.693 -7.85265 294.693 -6083.55 -52.9277 -7.85265 -52.9277 -6613.48 GPRESSURE: 711 -6548.11 281.211 -96.7829 295.468 -5957.29 -10.4501 -38.8764 -65.0197 -6500.12 ENERGY: 711 1329.9352 898.8210 327.5416 0.0000 -42268.1724 4454.9196 0.0000 0.0000 0.0000 -35256.9549 0.0000 -35256.9549 -35256.9549 0.0000 -6439.1054 -6335.1735 104270.9078 -6439.1054 -6335.1735 LINE MINIMIZER BRACKET: DX 0.000858707 0.00171741 DU -1.86833 51.0705 DUDX -12701.8 8363.48 51331.5 PRESSURE: 712 -6602.4 291.655 -91.8231 291.655 -6046.6 51.1631 -91.8231 51.1631 -6440.1 GPRESSURE: 712 -6569.38 270.789 -128.005 287.389 -5995.17 69.0192 -87.5799 45.3836 -6448.34 ENERGY: 712 1279.1326 883.4420 326.9678 0.0000 -42227.7471 4428.7566 0.0000 0.0000 0.0000 -35309.4481 0.0000 -35309.4481 -35309.4481 0.0000 -6363.0334 -6337.6303 104270.9078 -6363.0334 -6337.6303 LINE MINIMIZER BRACKET: DX 0.000517991 0.000340717 DU -3.29096 1.42263 DUDX -12701.8 -17.3897 8363.48 LINE MINIMIZER REDUCING GRADIENT FROM 27135.7 TO 27.1357 PRESSURE: 713 -6541.85 290.015 -131.488 290.015 -5960.61 66.5948 -131.488 66.5948 -6396.73 GPRESSURE: 713 -6550.61 269.78 -135.667 272.408 -5972.94 84.1232 -107.527 70.9799 -6404.84 ENERGY: 713 1272.6185 879.2453 326.8302 0.0000 -42238.9169 4433.7772 0.0000 0.0000 0.0000 -35326.4457 0.0000 -35326.4457 -35326.4457 0.0000 -6299.7303 -6309.4646 104270.9078 -6299.7303 -6309.4646 PRESSURE: 714 -6510.96 289.55 -170.617 289.55 -5903.64 81.354 -170.617 81.354 -6384.62 GPRESSURE: 714 -6531.06 269.425 -143.229 258.47 -5949.37 98.2599 -127.399 95.8175 -6360.64 ENERGY: 714 1278.8674 878.5411 326.7514 0.0000 -42250.7042 4440.3353 0.0000 0.0000 0.0000 -35326.2090 0.0000 -35326.2090 -35326.2090 0.0000 -6266.4066 -6280.3599 104270.9078 -6266.4066 -6280.3599 LINE MINIMIZER BRACKET: DX 0.000943503 0.000943503 DU -16.9976 0.236725 DUDX -27135.7 -8905.04 9412.11 PRESSURE: 715 -6523.13 289.654 -150.566 289.654 -5929.31 73.8889 -150.566 73.8889 -6386.95 GPRESSURE: 715 -6541.21 269.536 -139.335 265.51 -5961.67 91.1456 -117.177 83.1804 -6383.46 ENERGY: 715 1274.0629 878.4671 326.7845 0.0000 -42244.5725 4436.7690 0.0000 0.0000 0.0000 -35328.4890 0.0000 -35328.4890 -35328.4890 0.0000 -6279.7963 -6295.4485 104270.9078 -6279.7963 -6295.4485 LINE MINIMIZER BRACKET: DX 0.000458824 0.000484679 DU -2.0433 2.28002 DUDX -8905.04 -12.1974 9412.11 LINE MINIMIZER REDUCING GRADIENT FROM 27491.3 TO 27.4913 PRESSURE: 716 -6559.02 283.863 -134.014 283.863 -5957.15 69.6295 -134.014 69.6295 -6404.04 GPRESSURE: 716 -6566.16 268.774 -130.275 260.477 -5966.48 79.8172 -109.303 78.5947 -6395.65 ENERGY: 716 1274.8715 876.5611 326.6930 0.0000 -42256.9189 4439.6770 0.0000 0.0000 0.0000 -35339.1164 0.0000 -35339.1164 -35339.1164 0.0000 -6306.7381 -6309.4322 104270.9078 -6306.7381 -6309.4322 PRESSURE: 717 -6602.2 278.271 -117.811 278.271 -5992.18 65.0766 -117.811 65.0766 -6427.9 GPRESSURE: 717 -6590.82 268.011 -121.445 255.544 -5970.94 68.4022 -101.669 73.8909 -6407.61 ENERGY: 717 1278.0449 875.6747 326.6141 0.0000 -42269.4298 4442.9585 0.0000 0.0000 0.0000 -35346.1375 0.0000 -35346.1375 -35346.1375 0.0000 -6340.7609 -6323.1231 104270.9078 -6340.7609 -6323.1231 PRESSURE: 718 -6709.99 267.651 -86.45 267.651 -6083.46 55.0597 -86.45 55.0597 -6496.01 GPRESSURE: 718 -6638.87 266.473 -104.51 245.983 -5978.5 45.3294 -87.1401 64.1727 -6430.73 ENERGY: 718 1291.5166 876.9575 326.4956 0.0000 -42294.9132 4450.6810 0.0000 0.0000 0.0000 -35349.2626 0.0000 -35349.2626 -35349.2626 0.0000 -6429.8187 -6349.3676 104270.9078 -6429.8187 -6349.3676 PRESSURE: 719 -7010.41 248.571 -27.9443 248.571 -6349.4 30.7238 -27.9443 30.7238 -6713.31 GPRESSURE: 719 -6728.96 263.474 -73.7384 228.194 -5986.8 -2.04313 -61.2017 43.2243 -6472.49 ENERGY: 719 1347.3628 891.7083 326.4230 0.0000 -42347.6702 4471.0726 0.0000 0.0000 0.0000 -35311.1035 0.0000 -35311.1035 -35311.1035 0.0000 -6691.0389 -6396.0819 104270.9078 -6691.0389 -6396.0819 LINE MINIMIZER BRACKET: DX 0.000904917 0.00180983 DU -3.12503 38.159 DUDX -11502 4650.15 37720.4 PRESSURE: 720 -6676.13 270.614 -95.3058 270.614 -6054.42 58.0653 -95.3058 58.0653 -6473.71 GPRESSURE: 720 -6625.25 266.907 -109.27 248.676 -5976.56 51.9846 -91.2064 67.0061 -6424.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 1286.6760 876.1730 326.5241 0.0000 -42287.5411 4448.3037 0.0000 0.0000 0.0000 -35349.8642 0.0000 -35349.8642 -35349.8642 0.0000 -6401.4207 -6342.0165 104270.9078 -6401.4207 -6342.0165 LINE MINIMIZER BRACKET: DX 0.000645278 0.00025964 DU -3.72669 0.601654 DUDX -11502 -4.89712 4650.15 LINE MINIMIZER REDUCING GRADIENT FROM 26659.8 TO 26.6598 PRESSURE: 721 -6680.04 257.501 -104.244 257.501 -6042.44 84.3715 -104.244 84.3715 -6517.98 GPRESSURE: 721 -6599.91 271.157 -104.159 249.998 -5954.58 63.9918 -97.5973 92.3066 -6431.21 ENERGY: 721 1286.9591 875.5015 326.3679 0.0000 -42309.4774 4454.3453 0.0000 0.0000 0.0000 -35366.3036 0.0000 -35366.3036 -35366.3036 0.0000 -6413.4872 -6328.5675 104270.9078 -6413.4872 -6328.5675 PRESSURE: 722 -6712.04 245.295 -112.916 245.295 -6057.08 110.197 -112.916 110.197 -6591.03 GPRESSURE: 722 -6573.23 275.178 -99.1341 251.127 -5932.32 75.5863 -104.127 117.236 -6438.09 ENERGY: 722 1297.2078 879.0121 326.2696 0.0000 -42331.9287 4461.7380 0.0000 0.0000 0.0000 -35367.7012 0.0000 -35367.7012 -35367.7012 0.0000 -6453.3833 -6314.5483 104270.9078 -6453.3833 -6314.5483 PRESSURE: 723 -6859.61 223.263 -129.574 223.263 -6164.83 159.976 -129.574 159.976 -6823.09 GPRESSURE: 723 -6514.63 282.336 -89.6798 252.632 -5885.92 97.6764 -118.005 166.027 -6450.45 ENERGY: 723 1348.1450 898.5580 326.2439 0.0000 -42378.3233 4480.8697 0.0000 0.0000 0.0000 -35324.5066 0.0000 -35324.5066 -35324.5066 0.0000 -6615.8448 -6283.6679 104270.9078 -6615.8448 -6283.6679 LINE MINIMIZER BRACKET: DX 0.000897061 0.00179412 DU -1.39752 43.1945 DUDX -9974.68 6901.9 41458.9 PRESSURE: 724 -6695.63 250.176 -109.421 250.176 -6047.92 99.725 -109.421 99.725 -6557.77 GPRESSURE: 724 -6584.32 273.575 -101.18 250.697 -5941.45 70.9035 -101.451 107.108 -6435.32 ENERGY: 724 1291.8166 877.0753 326.3027 0.0000 -42322.7112 4458.5549 0.0000 0.0000 0.0000 -35368.9618 0.0000 -35368.9618 -35368.9618 0.0000 -6433.7705 -6320.3633 104270.9078 -6433.7705 -6320.3633 LINE MINIMIZER BRACKET: DX 0.000531128 0.000365933 DU -2.65811 1.26059 DUDX -9974.68 -9.255 6901.9 LINE MINIMIZER REDUCING GRADIENT FROM 23141.5 TO 23.1415 PRESSURE: 725 -6604.02 247.246 -86.3061 247.246 -5974.48 107.971 -86.3061 107.971 -6457.13 GPRESSURE: 725 -6562.6 254.758 -88.0232 242.473 -5932.15 84.6138 -89.735 114.751 -6424.75 ENERGY: 725 1283.3988 875.0269 326.1694 0.0000 -42333.1588 4463.3583 0.0000 0.0000 0.0000 -35385.2053 0.0000 -35385.2053 -35385.2053 0.0000 -6345.2104 -6306.5013 104270.9078 -6345.2104 -6306.5013 PRESSURE: 726 -6534.98 244.49 -63.2976 244.49 -5923.3 115.258 -63.2976 115.258 -6380.35 GPRESSURE: 726 -6539.83 236.094 -75.3686 234.106 -5921.35 98.0506 -78.53 121.927 -6413.64 ENERGY: 726 1282.5871 875.4469 326.0785 0.0000 -42344.0061 4469.2753 0.0000 0.0000 0.0000 -35390.6183 0.0000 -35390.6183 -35390.6183 0.0000 -6279.5437 -6291.6072 104270.9078 -6279.5437 -6291.6072 PRESSURE: 727 -6463.84 239.728 -17.5758 239.728 -5886.52 126.866 -17.5758 126.866 -6298.07 GPRESSURE: 727 -6490.11 199.448 -51.6344 217.21 -5894.45 124.282 -57.7225 135.035 -6388.99 ENERGY: 727 1303.6420 883.6971 326.0207 0.0000 -42366.8594 4484.6795 0.0000 0.0000 0.0000 -35368.8200 0.0000 -35368.8200 -35368.8200 0.0000 -6216.1449 -6257.8506 104270.9078 -6216.1449 -6257.8506 LINE MINIMIZER BRACKET: DX 0.000936077 0.00187215 DU -5.41306 21.7983 DUDX -11565.1 14.4101 23337.8 PRESSURE: 728 -6540.88 244.758 -65.5883 244.758 -5927.43 114.561 -65.5883 114.561 -6386.96 GPRESSURE: 728 -6542.17 237.953 -76.6035 234.95 -5922.51 96.7058 -79.6216 121.216 -6414.78 ENERGY: 728 1282.3274 875.2938 326.0857 0.0000 -42342.9045 4468.6320 0.0000 0.0000 0.0000 -35390.5657 0.0000 -35390.5657 -35390.5657 0.0000 -6285.0894 -6293.1535 104270.9078 -6285.0894 -6293.1535 LINE MINIMIZER BRACKET: DX 9.36077e-05 0.00187215 DU -0.0526628 21.7983 DUDX -1144.75 14.4101 23337.8 PRESSURE: 729 -6535.55 244.519 -63.5285 244.519 -5923.7 115.184 -63.5285 115.184 -6381 GPRESSURE: 729 -6540.06 236.282 -75.4937 234.193 -5921.46 97.9113 -78.641 121.851 -6413.75 ENERGY: 729 1282.5577 875.4305 326.0792 0.0000 -42343.8945 4469.2105 0.0000 0.0000 0.0000 -35390.6166 0.0000 -35390.6166 -35390.6166 0.0000 -6280.0819 -6291.7563 104270.9078 -6280.0819 -6291.7563 LINE MINIMIZER BRACKET: DX 9.36077e-06 0.00187215 DU -0.00169381 21.7983 DUDX -101.519 14.4101 23337.8 PRESSURE: 730 -6535.03 244.493 -63.3207 244.493 -5923.34 115.252 -63.3207 115.252 -6380.42 GPRESSURE: 730 -6539.85 236.112 -75.3811 234.115 -5921.37 98.0373 -78.5411 121.92 -6413.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 1282.5841 875.4452 326.0786 0.0000 -42343.9950 4469.2688 0.0000 0.0000 0.0000 -35390.6183 0.0000 -35390.6183 -35390.6183 0.0000 -6279.5978 -6291.6224 104270.9078 -6279.5978 -6291.6224 LINE MINIMIZER BRACKET: DX 9.36077e-07 0.00187215 DU -4.98882e-05 21.7983 DUDX 2.81545 14.4101 23337.8 PRESSURE: 731 -6534.98 244.49 -63.2976 244.49 -5923.3 115.258 -63.2976 115.258 -6380.35 GPRESSURE: 731 -6539.83 236.094 -75.3686 234.106 -5921.35 98.0506 -78.53 121.927 -6413.64 ENERGY: 731 1282.5871 875.4469 326.0785 0.0000 -42344.0061 4469.2753 0.0000 0.0000 0.0000 -35390.6183 0.0000 -35390.6183 -35390.6183 0.0000 -6279.5437 -6291.6072 104270.9078 -6279.5437 -6291.6072 LINE MINIMIZER REDUCING GRADIENT FROM 33935.6 TO 33.9356 PRESSURE: 732 -6561.82 242.037 -51.7802 242.037 -5955.3 107.453 -51.7802 107.453 -6403.21 GPRESSURE: 732 -6533.32 235.15 -66.6878 246.715 -5933.92 103.945 -69.1492 122.119 -6413.51 ENERGY: 732 1282.3920 876.8408 325.9034 0.0000 -42371.1743 4476.9806 0.0000 0.0000 0.0000 -35409.0575 0.0000 -35409.0575 -35409.0575 0.0000 -6306.7767 -6293.5850 104270.9078 -6306.7767 -6293.5850 PRESSURE: 733 -6620.79 240.586 -39.3462 240.586 -6019.45 98.5127 -39.3462 98.5127 -6459.35 GPRESSURE: 733 -6524.15 233.934 -58.0147 259.054 -5944.22 109.38 -59.6827 121.637 -6412.28 ENERGY: 733 1292.1409 881.6185 325.7714 0.0000 -42398.8828 4486.3349 0.0000 0.0000 0.0000 -35413.0171 0.0000 -35413.0171 -35413.0171 0.0000 -6366.5298 -6293.5492 104270.9078 -6366.5298 -6293.5492 PRESSURE: 734 -6834.37 240.378 -11.7765 240.378 -6242.37 77.1942 -11.7765 77.1942 -6670.87 GPRESSURE: 734 -6496.37 230.63 -40.846 282.856 -5956.67 118.994 -40.6166 118.751 -6404.83 ENERGY: 734 1342.0914 901.3931 325.6326 0.0000 -42455.8821 4510.4339 0.0000 0.0000 0.0000 -35376.3312 0.0000 -35376.3312 -35376.3312 0.0000 -6582.5386 -6285.9589 104270.9078 -6582.5386 -6285.9589 LINE MINIMIZER BRACKET: DX 0.00075425 0.0015085 DU -3.95965 36.686 DUDX -14891.4 4466.1 44531.1 PRESSURE: 735 -6604.42 240.834 -42.2917 240.834 -6001.89 100.655 -42.2917 100.655 -6443.5 GPRESSURE: 735 -6526.53 234.239 -60.0122 256.242 -5942.07 108.156 -61.8712 121.793 -6412.67 ENERGY: 735 1289.0138 880.2201 325.7979 0.0000 -42392.4682 4484.0336 0.0000 0.0000 0.0000 -35413.4027 0.0000 -35413.4027 -35413.4027 0.0000 -6349.9365 -6293.7583 104270.9078 -6349.9365 -6293.7583 LINE MINIMIZER BRACKET: DX 0.000580897 0.000173353 DU -4.34524 0.38559 DUDX -14891.4 -15.8919 4466.1 LINE MINIMIZER REDUCING GRADIENT FROM 23547.2 TO 23.5472 PRESSURE: 736 -6595.92 226.101 -43.278 226.101 -6035.34 118.824 -43.278 118.824 -6461.63 GPRESSURE: 736 -6518.39 222.84 -61.6064 257.856 -5957.19 117.041 -58.1331 126.749 -6393.85 ENERGY: 736 1291.0490 882.5860 325.7587 0.0000 -42415.7100 4489.1906 0.0000 0.0000 0.0000 -35427.1257 0.0000 -35427.1257 -35427.1257 0.0000 -6364.2959 -6289.8104 104270.9078 -6364.2959 -6289.8104 PRESSURE: 737 -6611.51 212.622 -42.936 212.622 -6094.14 135.534 -42.936 135.534 -6506.48 GPRESSURE: 737 -6509.54 212.135 -63.0913 260.119 -5972.08 125.561 -54.1778 131.33 -6374.34 ENERGY: 737 1304.1590 887.9515 325.7619 0.0000 -42439.3304 4495.5107 0.0000 0.0000 0.0000 -35425.9472 0.0000 -35425.9472 -35425.9472 0.0000 -6404.0429 -6285.3224 104270.9078 -6404.0429 -6285.3224 LINE MINIMIZER BRACKET: DX 0.000898251 0.000898251 DU -13.723 1.17847 DUDX -23547.2 -6992.61 9617.41 PRESSURE: 738 -6599.59 220.298 -43.3062 220.298 -6057 126.044 -43.3062 126.044 -6477.29 GPRESSURE: 738 -6514.8 218.27 -62.2564 258.753 -5963.48 120.678 -56.505 128.728 -6385.76 ENERGY: 738 1295.2187 884.4795 325.7550 0.0000 -42425.6115 4491.7066 0.0000 0.0000 0.0000 -35428.4518 0.0000 -35428.4518 -35428.4518 0.0000 -6377.9580 -6288.0106 104270.9078 -6377.9580 -6288.0106 LINE MINIMIZER BRACKET: DX 0.000378172 0.000520079 DU -1.32604 2.50451 DUDX -6992.61 -8.59952 9617.41 LINE MINIMIZER REDUCING GRADIENT FROM 23648.2 TO 23.6482 PRESSURE: 739 -6555.05 222.264 -38.2009 222.264 -6021.93 125.19 -38.2009 125.19 -6453.97 GPRESSURE: 739 -6512.45 213.353 -57.2607 257.167 -5960.19 123.518 -45.7044 125.608 -6389.61 ENERGY: 739 1291.6750 883.2576 325.7205 0.0000 -42431.4529 4493.3062 0.0000 0.0000 0.0000 -35437.4937 0.0000 -35437.4937 -35437.4937 0.0000 -6343.6514 -6287.4163 104270.9078 -6343.6514 -6287.4163 PRESSURE: 740 -6516.06 224.367 -32.8322 224.367 -5992.3 124.196 -32.8322 124.196 -6436.64 GPRESSURE: 740 -6509.74 208.466 -52.2172 255.629 -5956.48 126.409 -34.8487 122.492 -6393.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 1289.6417 882.6750 325.6933 0.0000 -42437.3977 4495.1786 0.0000 0.0000 0.0000 -35444.2090 0.0000 -35444.2090 -35444.2090 0.0000 -6315.0005 -6286.5163 104270.9078 -6315.0005 -6286.5163 PRESSURE: 741 -6454.78 228.922 -21.3657 228.922 -5949.25 121.759 -21.3657 121.759 -6419.7 GPRESSURE: 741 -6503.3 198.747 -42.0144 252.669 -5947.67 132.338 -13.0267 116.27 -6400.15 ENERGY: 741 1290.0875 883.4311 325.6609 0.0000 -42449.5938 4499.7647 0.0000 0.0000 0.0000 -35450.6497 0.0000 -35450.6497 -35450.6497 0.0000 -6274.5799 -6283.7079 104270.9078 -6274.5799 -6283.7079 PRESSURE: 742 -6397.78 239.135 4.40675 239.135 -5927.29 115.016 4.40675 115.016 -6456.7 GPRESSURE: 742 -6484.96 179.308 -21.0383 246.999 -5924.01 144.899 31.1366 103.964 -6410.9 ENERGY: 742 1308.9972 892.6512 325.6830 0.0000 -42475.1772 4512.4856 0.0000 0.0000 0.0000 -35435.3602 0.0000 -35435.3602 -35435.3602 0.0000 -6260.5923 -6273.2915 104270.9078 -6260.5923 -6273.2915 LINE MINIMIZER BRACKET: DX 0.000863471 0.00172694 DU -6.44068 15.2895 DUDX -12857 -2041.83 19825.2 PRESSURE: 743 -6445.16 229.898 -18.9696 229.898 -5943.24 121.195 -18.9696 121.195 -6419.16 GPRESSURE: 743 -6501.81 196.823 -39.9658 252.105 -5945.69 133.547 -8.65476 115.025 -6401.41 ENERGY: 743 1290.8971 883.8901 325.6579 0.0000 -42452.0818 4500.8199 0.0000 0.0000 0.0000 -35450.8168 0.0000 -35450.8168 -35450.8168 0.0000 -6269.1852 -6282.9721 104270.9078 -6269.1852 -6282.9721 LINE MINIMIZER BRACKET: DX 0.000172694 0.00155425 DU -0.167087 15.4566 DUDX -2041.83 127.739 19825.2 PRESSURE: 744 -6446.08 229.799 -19.2166 229.799 -5943.8 121.253 -19.2166 121.253 -6419.18 GPRESSURE: 744 -6501.96 197.015 -40.1768 252.161 -5945.9 133.426 -9.09816 115.151 -6401.3 ENERGY: 744 1290.8054 883.8396 325.6581 0.0000 -42451.8329 4500.7123 0.0000 0.0000 0.0000 -35450.8175 0.0000 -35450.8175 -35450.8175 0.0000 -6269.6871 -6283.0511 104270.9078 -6269.6871 -6283.0511 LINE MINIMIZER BRACKET: DX 0.000155425 1.72694e-05 DU -0.167815 0.000728286 DUDX -2041.83 -89.3506 127.739 PRESSURE: 745 -6445.76 229.833 -19.1346 229.833 -5943.61 121.233 -19.1346 121.233 -6419.17 GPRESSURE: 745 -6501.91 196.95 -40.1071 252.142 -5945.83 133.467 -8.94948 115.108 -6401.33 ENERGY: 745 1290.8363 883.8566 325.6580 0.0000 -42451.9166 4500.7488 0.0000 0.0000 0.0000 -35450.8169 0.0000 -35450.8169 -35450.8169 0.0000 -6269.5120 -6283.0205 104270.9078 -6269.5120 -6283.0205 LINE MINIMIZER BRACKET: DX 0.000155425 5.86604e-06 DU -0.167815 0.000613031 DUDX -2041.83 -89.3506 -15.6202 PRESSURE: 746 -6446.08 229.799 -19.2166 229.799 -5943.8 121.253 -19.2166 121.253 -6419.18 GPRESSURE: 746 -6501.96 197.015 -40.1768 252.161 -5945.9 133.426 -9.09816 115.151 -6401.3 ENERGY: 746 1290.8054 883.8396 325.6581 0.0000 -42451.8329 4500.7123 0.0000 0.0000 0.0000 -35450.8175 0.0000 -35450.8175 -35450.8175 0.0000 -6269.6871 -6283.0511 104270.9078 -6269.6871 -6283.0511 LINE MINIMIZER REDUCING GRADIENT FROM 27104.2 TO 27.1042 PRESSURE: 747 -6485.83 232.078 -45.4183 232.078 -5946.6 121.987 -45.4183 121.987 -6372.63 GPRESSURE: 747 -6501.69 204.392 -56.0664 254.137 -5953.25 142.96 -27.8136 135.709 -6379.47 ENERGY: 747 1287.8393 884.3817 325.5371 0.0000 -42469.2532 4505.9468 0.0000 0.0000 0.0000 -35465.5483 0.0000 -35465.5483 -35465.5483 0.0000 -6268.3518 -6278.1351 104270.9078 -6268.3518 -6278.1351 PRESSURE: 748 -6551.21 234.169 -70.7669 234.169 -5973.71 121.402 -70.7669 121.402 -6354.9 GPRESSURE: 748 -6499.85 211.351 -72.2901 255.803 -5958.96 152.545 -46.6129 156.134 -6357.57 ENERGY: 748 1294.6938 887.7841 325.4554 0.0000 -42487.1589 4512.5369 0.0000 0.0000 0.0000 -35466.6888 0.0000 -35466.6888 -35466.6888 0.0000 -6293.2724 -6272.1274 104270.9078 -6293.2724 -6272.1274 PRESSURE: 749 -6758.75 237.514 -119.261 237.514 -6099.98 116.051 -119.261 116.051 -6405.45 GPRESSURE: 749 -6491.06 223.853 -105.893 258.118 -5964.65 171.825 -84.6964 196.536 -6312.72 ENERGY: 749 1338.1299 903.1837 325.4120 0.0000 -42524.4584 4530.0281 0.0000 0.0000 0.0000 -35427.7047 0.0000 -35427.7047 -35427.7047 0.0000 -6421.3928 -6256.1418 104270.9078 -6421.3928 -6256.1418 LINE MINIMIZER BRACKET: DX 0.000792669 0.00158534 DU -1.14041 38.9841 DUDX -10029.7 7170.55 42164.5 PRESSURE: 750 -6520.88 233.298 -60.3193 233.298 -5959.47 121.84 -60.3193 121.84 -6358.81 GPRESSURE: 750 -6500.83 208.479 -65.5015 255.121 -5956.78 148.577 -38.78 147.676 -6366.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 1290.6430 886.0195 325.4846 0.0000 -42479.6443 4509.6242 0.0000 0.0000 0.0000 -35467.8730 0.0000 -35467.8730 -35467.8730 0.0000 -6279.7182 -6274.7780 104270.9078 -6279.7182 -6274.7780 LINE MINIMIZER BRACKET: DX 0.000462566 0.000330103 DU -2.3247 1.18429 DUDX -10029.7 -10.9557 7170.55 LINE MINIMIZER REDUCING GRADIENT FROM 19641.8 TO 19.6418 WRITING COORDINATES TO DCD FILE AT STEP 750 PRESSURE: 751 -6534.18 218.295 -50.0405 218.295 -5959.92 120.411 -50.0405 120.411 -6370.21 GPRESSURE: 751 -6497.04 209.942 -55.9479 252.178 -5932.85 135.864 -40.9779 143.052 -6365.18 ENERGY: 751 1291.5929 884.3566 325.7099 0.0000 -42497.0916 4513.9875 0.0000 0.0000 0.0000 -35481.4447 0.0000 -35481.4447 -35481.4447 0.0000 -6288.1023 -6265.0240 104270.9078 -6288.1023 -6265.0240 PRESSURE: 752 -6567.05 203.635 -39.8379 203.635 -5978.41 118.522 -39.8379 118.522 -6401.49 GPRESSURE: 752 -6492.96 211.256 -46.2996 249.048 -5907.58 123.18 -42.9845 138.359 -6363.14 ENERGY: 752 1298.1824 885.1245 325.9674 0.0000 -42514.9234 4519.2924 0.0000 0.0000 0.0000 -35486.3568 0.0000 -35486.3568 -35486.3568 0.0000 -6315.6486 -6254.5594 104270.9078 -6315.6486 -6254.5594 PRESSURE: 753 -6691.11 175.271 -19.7451 175.271 -6069 113.192 -19.7451 113.192 -6522.88 GPRESSURE: 753 -6483.32 213.404 -26.6558 242.189 -5852.53 97.8521 -46.3493 128.715 -6356.68 ENERGY: 753 1328.2965 893.9905 326.5771 0.0000 -42551.7259 4532.8998 0.0000 0.0000 0.0000 -35469.9619 0.0000 -35469.9619 -35469.9619 0.0000 -6427.6663 -6230.8430 104270.9078 -6427.6663 -6230.8430 LINE MINIMIZER BRACKET: DX 0.000911162 0.00182232 DU -4.91207 16.3949 DUDX -10152.7 -620.788 18670.9 PRESSURE: 754 -6575.96 200.751 -37.8202 200.751 -5984.28 118.091 -37.8202 118.091 -6410.12 GPRESSURE: 754 -6492.09 211.51 -44.3696 248.407 -5902.37 120.651 -43.3719 137.416 -6362.65 ENERGY: 754 1300.1767 885.5706 326.0227 0.0000 -42518.5367 4520.4700 0.0000 0.0000 0.0000 -35486.2968 0.0000 -35486.2968 -35486.2968 0.0000 -6323.4511 -6252.3727 104270.9078 -6323.4511 -6252.3727 LINE MINIMIZER BRACKET: DX 0.000911162 0.000182232 DU -4.91207 0.0600006 DUDX -10152.7 -620.788 1292.95 PRESSURE: 755 -6569.87 202.686 -39.1808 202.686 -5980.25 118.389 -39.1808 118.389 -6404.22 GPRESSURE: 755 -6492.68 211.335 -45.6722 248.834 -5905.89 122.36 -43.1144 138.056 -6362.98 ENERGY: 755 1298.8091 885.2595 325.9853 0.0000 -42516.1022 4519.6728 0.0000 0.0000 0.0000 -35486.3755 0.0000 -35486.3755 -35486.3755 0.0000 -6318.1140 -6253.8485 104270.9078 -6318.1140 -6253.8485 LINE MINIMIZER BRACKET: DX 5.95383e-05 0.000122694 DU -0.0187304 0.078731 DUDX -620.788 4.15106 1292.95 LINE MINIMIZER REDUCING GRADIENT FROM 28486 TO 28.486 PRESSURE: 756 -6582.89 226.515 -71.3245 226.515 -5947.64 121.986 -71.3245 121.986 -6384.26 GPRESSURE: 756 -6497.23 228.633 -49.5767 257.221 -5880.54 119.973 -61.7666 145.978 -6326.5 ENERGY: 756 1294.7084 882.7150 326.4220 0.0000 -42530.5875 4525.6487 0.0000 0.0000 0.0000 -35501.0935 0.0000 -35501.0935 -35501.0935 0.0000 -6304.9295 -6234.7561 104270.9078 -6304.9295 -6234.7561 PRESSURE: 757 -6622.66 250.482 -104.266 250.482 -5940.68 125.369 -104.266 125.369 -6391.56 GPRESSURE: 757 -6500.45 245.786 -53.9638 265.418 -5853.56 117.486 -80.5948 153.667 -6288.32 ENERGY: 757 1299.4698 882.8941 326.8934 0.0000 -42545.5789 4533.0001 0.0000 0.0000 0.0000 -35503.3215 0.0000 -35503.3215 -35503.3215 0.0000 -6318.3014 -6214.1103 104270.9078 -6318.3014 -6214.1103 PRESSURE: 758 -6782.26 298.534 -172.468 298.534 -6003.24 131.01 -172.468 131.01 -6486.86 GPRESSURE: 758 -6502.25 279.396 -63.9728 280.997 -5794.07 112.017 -118.555 168.103 -6205.67 ENERGY: 758 1336.0612 891.3641 327.9395 0.0000 -42577.1195 4552.1387 0.0000 0.0000 0.0000 -35469.6160 0.0000 -35469.6160 -35469.6160 0.0000 -6424.1189 -6167.3280 104270.9078 -6424.1189 -6167.3280 LINE MINIMIZER BRACKET: DX 0.000734276 0.00146855 DU -2.22804 33.7055 DUDX -11582.1 5527.95 40589.6 PRESSURE: 759 -6606.89 242.732 -93.5411 242.732 -5940.14 124.331 -93.5411 124.331 -6386.23 GPRESSURE: 759 -6499.55 240.267 -52.4929 262.793 -5862.46 118.326 -74.4964 151.237 -6300.84 ENERGY: 759 1296.9578 882.5395 326.7375 0.0000 -42540.6823 4530.4723 0.0000 0.0000 0.0000 -35503.9753 0.0000 -35503.9753 -35503.9753 0.0000 -6311.0847 -6220.9511 104270.9078 -6311.0847 -6220.9511 LINE MINIMIZER BRACKET: DX 0.000497246 0.00023703 DU -2.8818 0.653759 DUDX -11582.1 -21.2151 5527.95 LINE MINIMIZER REDUCING GRADIENT FROM 21537.4 TO 21.5374 PRESSURE: 760 -6546.01 239.172 -92.224 239.172 -5896.22 107.615 -92.224 107.615 -6297.07 GPRESSURE: 760 -6512.07 235.39 -58.123 250.091 -5856.56 101.907 -77.5002 130.833 -6277.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 1290.1682 878.0337 326.9965 0.0000 -42548.2804 4535.9468 0.0000 0.0000 0.0000 -35517.1352 0.0000 -35517.1352 -35517.1352 0.0000 -6246.4339 -6215.2390 104270.9078 -6246.4339 -6215.2390 PRESSURE: 761 -6505.22 234.862 -91.1251 234.862 -5871.93 90.5371 -91.1251 90.5371 -6229.88 GPRESSURE: 761 -6523.56 230.112 -63.6041 237.008 -5849.27 85.5796 -80.0674 110.517 -6252.02 ENERGY: 761 1289.9000 876.1213 327.2842 0.0000 -42556.2532 4542.4946 0.0000 0.0000 0.0000 -35520.4530 0.0000 -35520.4530 -35520.4530 0.0000 -6202.3431 -6208.2841 104270.9078 -6202.3431 -6208.2841 PRESSURE: 762 -6483.35 223.929 -89.7778 223.929 -5881.77 54.9918 -89.7778 54.9918 -6160.96 GPRESSURE: 762 -6542.72 218.303 -74.0903 209.565 -5830.02 53.0238 -83.8059 70.0012 -6197.55 ENERGY: 762 1308.9493 880.0326 327.9467 0.0000 -42573.3452 4559.0034 0.0000 0.0000 0.0000 -35497.4132 0.0000 -35497.4132 -35497.4132 0.0000 -6175.3595 -6190.0940 104270.9078 -6175.3595 -6190.0940 LINE MINIMIZER BRACKET: DX 0.000839174 0.00167835 DU -3.31784 23.0399 DUDX -9823.65 1917.24 25599.4 PRESSURE: 763 -6510.51 235.62 -91.288 235.62 -5874.57 93.3532 -91.288 93.3532 -6239.36 GPRESSURE: 763 -6521.76 231.002 -62.7188 239.173 -5850.57 88.241 -79.679 113.83 -6256.21 ENERGY: 763 1289.4986 876.2568 327.2353 0.0000 -42554.9262 4541.3503 0.0000 0.0000 0.0000 -35520.5852 0.0000 -35520.5852 -35520.5852 0.0000 -6208.1455 -6209.5137 104270.9078 -6208.1455 -6209.5137 LINE MINIMIZER BRACKET: DX 0.000702152 0.000137022 DU -3.45005 0.132213 DUDX -9823.65 -2.95604 1917.24 LINE MINIMIZER REDUCING GRADIENT FROM 23117.7 TO 23.1177 PRESSURE: 764 -6532.99 233.39 -85.6565 233.39 -5863.82 101.311 -85.6565 101.311 -6267.32 GPRESSURE: 764 -6503.87 231.374 -60.0974 230.438 -5824.02 104.056 -76.3068 118.136 -6254.79 ENERGY: 764 1291.2636 875.9096 327.2526 0.0000 -42575.7742 4547.4500 0.0000 0.0000 0.0000 -35533.8984 0.0000 -35533.8984 -35533.8984 0.0000 -6221.3734 -6194.2241 104270.9078 -6221.3734 -6194.2241 PRESSURE: 765 -6576.6 231.958 -79.8737 231.958 -5873.82 109.245 -79.8737 109.245 -6317.98 GPRESSURE: 765 -6484.36 231.933 -57.9501 221.88 -5796.11 119.993 -73.1989 122.551 -6252.93 ENERGY: 765 1299.6076 878.0211 327.2989 0.0000 -42597.0144 4554.6807 0.0000 0.0000 0.0000 -35537.4061 0.0000 -35537.4061 -35537.4061 0.0000 -6256.1316 -6177.7998 104270.9078 -6256.1316 -6177.7998 PRESSURE: 766 -6727.22 231.618 -67.5349 231.618 -5955.8 124.725 -67.5349 124.725 -6486.44 GPRESSURE: 766 -6440.05 233.786 -54.7495 205.418 -5735.85 152.214 -67.4166 131.721 -6247.02 ENERGY: 766 1336.3042 889.5552 327.4827 0.0000 -42640.6846 4572.7252 0.0000 0.0000 0.0000 -35514.6172 0.0000 -35514.6172 -35514.6172 0.0000 -6389.8178 -6140.9749 104270.9078 -6389.8178 -6140.9749 LINE MINIMIZER BRACKET: DX 0.000786619 0.00157324 DU -3.50768 22.7889 DUDX -10706.3 1802.9 27271 PRESSURE: 767 -6569.01 232.114 -80.7084 232.114 -5871.1 108.106 -80.7084 108.106 -6309.3 GPRESSURE: 767 -6487.26 231.84 -58.2225 223.103 -5800.21 117.69 -73.6237 121.908 -6253.24 ENERGY: 767 1297.9990 877.5663 327.2904 0.0000 -42593.9319 4553.5684 0.0000 0.0000 0.0000 -35537.5078 0.0000 -35537.5078 -35537.5078 0.0000 -6249.8025 -6180.2366 104270.9078 -6249.8025 -6180.2366 LINE MINIMIZER BRACKET: DX 0.000673382 0.000113237 DU -3.60945 0.101764 DUDX -10706.3 -5.36442 1802.9 LINE MINIMIZER REDUCING GRADIENT FROM 19684.6 TO 19.6846 PRESSURE: 768 -6600.77 245.627 -84.0086 245.627 -5892.9 105.854 -84.0086 105.854 -6298.08 GPRESSURE: 768 -6502.75 241.363 -58.227 227.683 -5822.59 119.169 -68.7615 119.55 -6247.87 ENERGY: 768 1299.4078 877.8309 327.1990 0.0000 -42613.4377 4559.4299 0.0000 0.0000 0.0000 -35549.5703 0.0000 -35549.5703 -35549.5703 0.0000 -6263.9162 -6191.0695 104270.9078 -6263.9162 -6191.0695 PRESSURE: 769 -6650.69 260.172 -87.0926 260.172 -5932.9 103.532 -87.0926 103.532 -6306.08 GPRESSURE: 769 -6516.73 251.387 -58.0119 232.79 -5844.13 120.6 -63.6201 116.935 -6241.8 ENERGY: 769 1307.1784 879.9540 327.1323 0.0000 -42633.2490 4566.2038 0.0000 0.0000 0.0000 -35552.7805 0.0000 -35552.7805 -35552.7805 0.0000 -6296.5566 -6200.8845 104270.9078 -6296.5566 -6200.8845 PRESSURE: 770 -6804.89 292.33 -92.5023 292.33 -6067.4 98.2719 -92.5023 98.2719 -6379.4 GPRESSURE: 770 -6539.91 272.931 -56.8518 244.537 -5884.48 123.175 -52.4768 110.78 -6227.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 1341.8147 889.7939 327.0805 0.0000 -42673.8441 4582.6383 0.0000 0.0000 0.0000 -35532.5167 0.0000 -35532.5167 -35532.5167 0.0000 -6417.2305 -6217.2234 104270.9078 -6417.2305 -6217.2234 LINE MINIMIZER BRACKET: DX 0.000836799 0.0016736 DU -3.21023 20.2637 DUDX -9136.67 1446.13 22818.5 PRESSURE: 771 -6642.8 258.117 -86.6731 258.117 -5926.36 103.851 -86.6731 103.851 -6303.86 GPRESSURE: 771 -6514.92 249.981 -58.0435 232.057 -5841.24 120.401 -64.3299 117.302 -6242.68 ENERGY: 771 1305.7392 879.5535 327.1399 0.0000 -42630.5208 4565.2214 0.0000 0.0000 0.0000 -35552.8668 0.0000 -35552.8668 -35552.8668 0.0000 -6291.0058 -6199.6128 104270.9078 -6291.0058 -6199.6128 LINE MINIMIZER BRACKET: DX 0.000722257 0.000114542 DU -3.29657 0.0863476 DUDX -9136.67 -5.47279 1446.13 LINE MINIMIZER REDUCING GRADIENT FROM 25631.7 TO 25.6317 PRESSURE: 772 -6581.47 251.544 -68.5034 251.544 -5879.45 98.1551 -68.5034 98.1551 -6277.16 GPRESSURE: 772 -6509.42 247.582 -55.2913 223.06 -5819.43 116.238 -52.6859 104.503 -6241.11 ENERGY: 772 1300.1339 879.1843 326.9317 0.0000 -42645.5154 4572.3349 0.0000 0.0000 0.0000 -35566.9306 0.0000 -35566.9306 -35566.9306 0.0000 -6246.0262 -6189.9837 104270.9078 -6246.0262 -6189.9837 PRESSURE: 773 -6542.59 245.859 -50.3678 245.859 -5854.74 92.0898 -50.3678 92.0898 -6273.67 GPRESSURE: 773 -6501.47 245.759 -52.5071 214.48 -5795.84 111.792 -41.1933 91.4654 -6238.22 ENERGY: 773 1300.0763 881.1236 326.7629 0.0000 -42660.8846 4580.6323 0.0000 0.0000 0.0000 -35572.2895 0.0000 -35572.2895 -35572.2895 0.0000 -6223.6662 -6178.5117 104270.9078 -6223.6662 -6178.5117 PRESSURE: 774 -6531.56 237.494 -14.1589 237.494 -5871.42 78.6056 -14.1589 78.6056 -6335.92 GPRESSURE: 774 -6477.5 244.205 -46.9216 198.937 -5742.63 102.159 -18.7918 64.7239 -6228.08 ENERGY: 774 1316.7582 891.9649 326.5482 0.0000 -42692.7785 4601.0084 0.0000 0.0000 0.0000 -35556.4988 0.0000 -35556.4988 -35556.4988 0.0000 -6246.2977 -6149.4020 104270.9078 -6246.2977 -6149.4020 LINE MINIMIZER BRACKET: DX 0.000717555 0.00143511 DU -5.35893 15.7907 DUDX -13556.4 -1373.65 23514.8 PRESSURE: 775 -6537.51 244.842 -46.7583 244.842 -5852.44 90.8391 -46.7583 90.8391 -6275.79 GPRESSURE: 775 -6499.59 245.477 -51.9619 212.825 -5790.89 110.883 -38.9297 88.8423 -6237.52 ENERGY: 775 1300.7328 881.7893 326.7340 0.0000 -42664.0073 4582.4386 0.0000 0.0000 0.0000 -35572.3126 0.0000 -35572.3126 -35572.3126 0.0000 -6221.9122 -6175.9982 104270.9078 -6221.9122 -6175.9982 LINE MINIMIZER BRACKET: DX 0.000143511 0.0012916 DU -0.0230721 15.8138 DUDX -1373.65 1080.13 23514.8 PRESSURE: 776 -6539.61 245.286 -48.3202 245.286 -5853.34 91.384 -48.3202 91.384 -6274.75 GPRESSURE: 776 -6500.43 245.602 -52.1903 213.549 -5793.05 111.28 -39.9049 89.9838 -6237.83 ENERGY: 776 1300.4196 881.4882 326.7464 0.0000 -42662.6467 4581.6463 0.0000 0.0000 0.0000 -35572.3462 0.0000 -35572.3462 -35572.3462 0.0000 -6222.5667 -6177.1039 104270.9078 -6222.5667 -6177.1039 LINE MINIMIZER BRACKET: DX 8.1052e-05 6.2459e-05 DU -0.0566674 0.0335952 DUDX -1373.65 11.417 1080.13 LINE MINIMIZER REDUCING GRADIENT FROM 22049.4 TO 22.0494 PRESSURE: 777 -6510.91 248.068 -48.8878 248.068 -5793.6 95.4798 -48.8878 95.4798 -6207.25 GPRESSURE: 777 -6475.27 252.216 -53.8909 218.736 -5784.78 121.188 -36.5753 103.535 -6192.98 ENERGY: 777 1296.2004 882.2055 326.4023 0.0000 -42676.9477 4588.2281 0.0000 0.0000 0.0000 -35583.9115 0.0000 -35583.9115 -35583.9115 0.0000 -6170.5878 -6151.0109 104270.9078 -6170.5878 -6151.0109 PRESSURE: 778 -6503.77 252.88 -48.6936 252.88 -5755.65 99.722 -48.6936 99.722 -6160.24 GPRESSURE: 778 -6449.52 259.803 -55.2995 224.897 -5775.92 131.123 -32.9127 116.962 -6147.21 ENERGY: 778 1299.7546 885.1739 326.1037 0.0000 -42691.5691 4595.8265 0.0000 0.0000 0.0000 -35584.7103 0.0000 -35584.7103 -35584.7103 0.0000 -6139.8861 -6124.2172 104270.9078 -6139.8861 -6124.2172 PRESSURE: 779 -6553.74 268.382 -45.9049 268.382 -5744.96 108.435 -45.9049 108.435 -6128 GPRESSURE: 779 -6395.87 277.741 -57.2686 239.967 -5755.95 151.253 -24.6001 143.589 -6053.14 ENERGY: 779 1330.3087 897.8825 325.6445 0.0000 -42721.8809 4614.2706 0.0000 0.0000 0.0000 -35553.7746 0.0000 -35553.7746 -35553.7746 0.0000 -6142.2307 -6068.3220 104270.9078 -6142.2307 -6068.3220 LINE MINIMIZER BRACKET: DX 0.000766852 0.0015337 DU -0.798835 30.9357 DUDX -8076.71 5981.34 34477 PRESSURE: 780 -6504.15 250.608 -48.8677 250.608 -5769.13 97.8861 -48.8677 97.8861 -6177.72 GPRESSURE: 780 -6460.53 256.478 -54.7316 222.181 -5779.76 126.871 -34.5085 111.242 -6166.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 1297.2894 883.6344 326.2253 0.0000 -42685.2959 4592.4636 0.0000 0.0000 0.0000 -35585.6832 0.0000 -35585.6832 -35585.6832 0.0000 -6150.3322 -6135.6888 104270.9078 -6150.3322 -6135.6888 LINE MINIMIZER BRACKET: DX 0.000440298 0.000326553 DU -1.77173 0.972895 DUDX -8076.71 -17.4628 5981.34 LINE MINIMIZER REDUCING GRADIENT FROM 17946.6 TO 17.9466 PRESSURE: 781 -6483.12 250.809 -44.3113 250.809 -5778.14 102.005 -44.3113 102.005 -6162.28 GPRESSURE: 781 -6456.93 255.895 -46.0056 225 -5778.99 119.969 -22.4568 109.454 -6144.8 ENERGY: 781 1298.0124 883.2438 325.9058 0.0000 -42702.5559 4598.0162 0.0000 0.0000 0.0000 -35597.3776 0.0000 -35597.3776 -35597.3776 0.0000 -6141.1793 -6126.9087 104270.9078 -6141.1793 -6126.9087 PRESSURE: 782 -6478.8 251.279 -40.2625 251.279 -5803.31 106.219 -40.2625 106.219 -6162.53 GPRESSURE: 782 -6452.24 255.991 -37.2876 228.222 -5777.67 113.169 -10.6666 107.867 -6121.79 ENERGY: 782 1302.7850 884.6101 325.6188 0.0000 -42720.0749 4604.3508 0.0000 0.0000 0.0000 -35602.7103 0.0000 -35602.7103 -35602.7103 0.0000 -6148.2126 -6117.2343 104270.9078 -6148.2126 -6117.2343 PRESSURE: 783 -6519.79 253.24 -33.5311 253.24 -5901.62 114.918 -33.5311 114.918 -6210.06 GPRESSURE: 783 -6439.08 258.394 -19.722 236.062 -5772.72 99.9677 12.279 105.342 -6072.67 ENERGY: 783 1324.3730 892.6536 325.1461 0.0000 -42755.9070 4619.4927 0.0000 0.0000 0.0000 -35594.2416 0.0000 -35594.2416 -35594.2416 0.0000 -6210.4946 -6094.8212 104270.9078 -6210.4946 -6094.8212 LINE MINIMIZER BRACKET: DX 0.000828875 0.00165775 DU -5.33263 8.4687 DUDX -10269.7 -2590.3 12855.1 PRESSURE: 784 -6481.1 251.517 -39.0071 251.517 -5815.39 107.663 -39.0071 107.663 -6166.19 GPRESSURE: 784 -6450.41 256.193 -34.3493 229.414 -5777.07 110.914 -6.75002 107.383 -6113.87 ENERGY: 784 1305.2956 885.4666 325.5297 0.0000 -42726.0326 4606.6632 0.0000 0.0000 0.0000 -35603.0776 0.0000 -35603.0776 -35603.0776 0.0000 -6154.2242 -6113.7823 104270.9078 -6154.2242 -6113.7823 LINE MINIMIZER BRACKET: DX 0.000278877 0.00137887 DU -0.367315 8.83602 DUDX -2590.3 -2.69319 12855.1 LINE MINIMIZER REDUCING GRADIENT FROM 24153.4 TO 24.1534 PRESSURE: 785 -6445.36 245.919 -50.6702 245.919 -5802.2 124.713 -50.6702 124.713 -6154.92 GPRESSURE: 785 -6420.52 249.463 -44.4172 231.85 -5747.78 119.387 -17.1145 122.665 -6099.47 ENERGY: 785 1302.4430 885.6744 325.2832 0.0000 -42742.5222 4613.7197 0.0000 0.0000 0.0000 -35615.4020 0.0000 -35615.4020 -35615.4020 0.0000 -6134.1614 -6089.2590 104270.9078 -6134.1614 -6089.2590 PRESSURE: 786 -6430.35 240.87 -62.8702 240.87 -5810.96 141.433 -62.8702 141.433 -6164.93 GPRESSURE: 786 -6388.96 242.91 -54.5907 234.394 -5716.63 127.499 -27.7704 137.333 -6084.18 ENERGY: 786 1305.8126 888.0621 325.0748 0.0000 -42759.3850 4621.9027 0.0000 0.0000 0.0000 -35618.5328 0.0000 -35618.5328 -35618.5328 0.0000 -6135.4128 -6063.2590 104270.9078 -6135.4128 -6063.2590 PRESSURE: 787 -6461.6 232.083 -89.0194 232.083 -5894.28 173.557 -89.0194 173.557 -6248.07 GPRESSURE: 787 -6319.72 230.088 -75.3035 239.603 -5648.33 142.565 -50.007 164.716 -6050.3 ENERGY: 787 1331.6090 899.3312 324.7730 0.0000 -42794.2421 4641.8705 0.0000 0.0000 0.0000 -35596.6584 0.0000 -35596.6584 -35596.6584 0.0000 -6201.3174 -6006.1167 104270.9078 -6201.3174 -6006.1167 LINE MINIMIZER BRACKET: DX 0.000698453 0.00139691 DU -3.13082 21.8744 DUDX -11080.8 2159.2 29308.9 PRESSURE: 788 -6431.38 241.661 -60.8505 241.661 -5808.01 138.744 -60.8505 138.744 -6161.85 GPRESSURE: 788 -6394.21 243.969 -52.9307 233.979 -5721.79 126.209 -26.0179 134.994 -6086.71 ENERGY: 788 1304.8378 887.5261 325.1060 0.0000 -42756.6145 4620.4937 0.0000 0.0000 0.0000 -35618.6508 0.0000 -35618.6508 -35618.6508 0.0000 -6133.7450 -6067.5737 104270.9078 -6133.7450 -6067.5737 LINE MINIMIZER BRACKET: DX 0.000584921 0.000113533 DU -3.24885 0.11803 DUDX -11080.8 -6.11835 2159.2 LINE MINIMIZER REDUCING GRADIENT FROM 19240.7 TO 19.2407 PRESSURE: 789 -6387.71 231.876 -56.7188 231.876 -5777.85 126.385 -56.7188 126.385 -6095.39 GPRESSURE: 789 -6378.78 235.276 -63.15 237.792 -5741.53 117.168 -32.2751 129.656 -6089.4 ENERGY: 789 1300.4230 884.9767 325.0830 0.0000 -42766.2446 4626.3973 0.0000 0.0000 0.0000 -35629.3645 0.0000 -35629.3645 -35629.3645 0.0000 -6086.9813 -6069.9029 104270.9078 -6086.9813 -6069.9029 PRESSURE: 790 -6360.8 222.249 -52.3151 222.249 -5765.71 114.33 -52.3151 114.33 -6047.2 GPRESSURE: 790 -6361.51 226.617 -73.1811 241.588 -5760.49 108.618 -38.3116 124.666 -6091.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 1301.8681 884.3685 325.0846 0.0000 -42776.1608 4633.2161 0.0000 0.0000 0.0000 -35631.6235 0.0000 -35631.6235 -35631.6235 0.0000 -6057.9004 -6071.1325 104270.9078 -6057.9004 -6071.1325 PRESSURE: 791 -6356.89 203.261 -42.8798 203.261 -5795.01 91.1977 -42.8798 91.1977 -6005.38 GPRESSURE: 791 -6320.87 209.225 -92.7573 248.929 -5795.59 93.0827 -49.8313 115.841 -6093.15 ENERGY: 791 1322.3348 888.9544 325.1617 0.0000 -42796.8709 4649.7477 0.0000 0.0000 0.0000 -35610.6722 0.0000 -35610.6722 -35610.6722 0.0000 -6052.4266 -6069.8703 104270.9078 -6052.4266 -6069.8703 LINE MINIMIZER BRACKET: DX 0.000776276 0.00155255 DU -2.25895 20.9513 DUDX -8363.43 2533.43 24482.3 PRESSURE: 792 -6365.56 224.48 -53.3639 224.48 -5766.92 117.12 -53.3639 117.12 -6056.8 GPRESSURE: 792 -6365.69 228.633 -70.8652 240.711 -5756.14 110.575 -36.9287 125.808 -6091.01 ENERGY: 792 1301.0091 884.3370 325.0820 0.0000 -42773.8276 4631.5458 0.0000 0.0000 0.0000 -35631.8536 0.0000 -35631.8536 -35631.8536 0.0000 -6063.0943 -6070.9506 104270.9078 -6063.0943 -6070.9506 LINE MINIMIZER BRACKET: DX 0.000595632 0.000180644 DU -2.48905 0.230095 DUDX -8363.43 -5.41383 2533.43 LINE MINIMIZER REDUCING GRADIENT FROM 19606.2 TO 19.6062 PRESSURE: 793 -6387.21 228.945 -53.6951 228.945 -5781.94 129.383 -53.6951 129.383 -6099.48 GPRESSURE: 793 -6376.83 230.575 -67.4911 241.593 -5756.81 119.254 -39.6131 125.37 -6106.23 ENERGY: 793 1303.6710 881.9528 325.1896 0.0000 -42791.7126 4638.0032 0.0000 0.0000 0.0000 -35642.8960 0.0000 -35642.8960 -35642.8960 0.0000 -6089.5456 -6079.9581 104270.9078 -6089.5456 -6079.9581 PRESSURE: 794 -6426.15 233.731 -53.9554 233.731 -5814.11 141.958 -53.9554 141.958 -6160.17 GPRESSURE: 794 -6386.19 232.52 -63.8842 242.49 -5756.13 127.989 -42.0698 124.832 -6120.53 ENERGY: 794 1311.4045 881.2503 325.3189 0.0000 -42809.9168 4645.3475 0.0000 0.0000 0.0000 -35646.5954 0.0000 -35646.5954 -35646.5954 0.0000 -6133.4774 -6087.6174 104270.9078 -6133.4774 -6087.6174 PRESSURE: 795 -6555.24 244.489 -54.3452 244.489 -5929.49 167.751 -54.3452 167.751 -6335.22 GPRESSURE: 795 -6398.66 236.624 -55.9176 244.497 -5750.26 145.493 -46.2365 123.303 -6146.08 ENERGY: 795 1342.2634 884.8751 325.6422 0.0000 -42847.2593 4662.8286 0.0000 0.0000 0.0000 -35631.6500 0.0000 -35631.6500 -35631.6500 0.0000 -6273.3170 -6098.3358 104270.9078 -6273.3170 -6098.3358 LINE MINIMIZER BRACKET: DX 0.000750521 0.00150104 DU -3.69942 14.9454 DUDX -9843.02 -4.46786 20007.7 PRESSURE: 796 -6435.96 234.754 -54.006 234.754 -5822.56 144.494 -54.006 144.494 -6174.44 GPRESSURE: 796 -6387.79 232.938 -63.1371 242.698 -5755.8 129.729 -42.5383 124.698 -6123.25 ENERGY: 796 1313.5631 881.3113 325.3474 0.0000 -42813.5891 4646.9256 0.0000 0.0000 0.0000 -35646.4417 0.0000 -35646.4417 -35646.4417 0.0000 -6144.3218 -6088.9457 104270.9078 -6144.3218 -6088.9457 LINE MINIMIZER BRACKET: DX 0.000750521 0.000150104 DU -3.69942 0.153752 DUDX -9843.02 -4.46786 1974.74 PRESSURE: 797 -6427.09 233.833 -53.9617 233.833 -5814.92 142.211 -53.9617 142.211 -6161.56 GPRESSURE: 797 -6386.35 232.563 -63.8111 242.512 -5756.1 128.163 -42.1182 124.818 -6120.8 ENERGY: 797 1311.6112 881.2534 325.3217 0.0000 -42810.2823 4645.5037 0.0000 0.0000 0.0000 -35646.5923 0.0000 -35646.5923 -35646.5923 0.0000 -6134.5254 -6087.7475 104270.9078 -6134.5254 -6087.7475 LINE MINIMIZER BRACKET: DX 0.000750521 1.50104e-05 DU -3.69942 0.0031576 DUDX -9843.02 -4.46786 193.254 PRESSURE: 798 -6426.24 233.741 -53.9567 233.741 -5814.19 141.984 -53.9567 141.984 -6160.31 GPRESSURE: 798 -6386.21 232.524 -63.8777 242.492 -5756.13 128.007 -42.0753 124.831 -6120.55 ENERGY: 798 1311.4251 881.2506 325.3192 0.0000 -42809.9534 4645.3631 0.0000 0.0000 0.0000 -35646.5953 0.0000 -35646.5953 -35646.5953 0.0000 -6133.5822 -6087.6307 104270.9078 -6133.5822 -6087.6307 LINE MINIMIZER BRACKET: DX 0.000750521 1.50104e-06 DU -3.69942 0.000138454 DUDX -9843.02 -4.46786 15.3057 LINE MINIMIZER REDUCING GRADIENT FROM 22480.4 TO 22.4804 PRESSURE: 799 -6464.39 236.261 -54.0074 236.261 -5842.34 145.504 -54.0074 145.504 -6192.11 GPRESSURE: 799 -6391.35 236.602 -58.2883 242.093 -5762.77 137.517 -52.3097 133.077 -6107.53 ENERGY: 799 1313.1347 881.0402 325.4963 0.0000 -42831.7776 4653.4260 0.0000 0.0000 0.0000 -35658.6806 0.0000 -35658.6806 -35658.6806 0.0000 -6166.2784 -6087.2181 104270.9078 -6166.2784 -6087.2181 PRESSURE: 800 -6520.75 238.698 -54.3661 238.698 -5889.62 149.05 -54.3661 149.05 -6244.69 GPRESSURE: 800 -6393.73 240.327 -52.6999 241.387 -5767.74 147.184 -62.5336 141.199 -6093.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 1319.5013 882.4316 325.7023 0.0000 -42853.9703 4662.5205 0.0000 0.0000 0.0000 -35663.8146 0.0000 -35663.8146 -35663.8146 0.0000 -6218.3503 -6084.8639 104270.9078 -6218.3503 -6084.8639 PRESSURE: 801 -6687.35 243.138 -56.2526 243.138 -6041.28 156.008 -56.2526 156.008 -6411.86 GPRESSURE: 801 -6389.08 246.515 -41.5284 238.836 -5772.33 167.046 -82.9589 157.136 -6059.82 ENERGY: 801 1346.5249 889.9965 326.1993 0.0000 -42899.4547 4683.9696 0.0000 0.0000 0.0000 -35652.7645 0.0000 -35652.7645 -35652.7645 0.0000 -6380.1640 -6073.7442 104270.9078 -6380.1640 -6073.7442 LINE MINIMIZER BRACKET: DX 0.000690951 0.0013819 DU -5.134 11.0501 DUDX -12484.1 -2355.35 18470 PRESSURE: 802 -6536.07 239.223 -54.5012 239.223 -5903.05 149.853 -54.5012 149.853 -6259.57 GPRESSURE: 802 -6393.83 241.107 -51.4318 241.167 -5768.64 149.404 -64.8629 143.029 -6089.67 ENERGY: 802 1321.6075 882.9712 325.7532 0.0000 -42859.0723 4664.7379 0.0000 0.0000 0.0000 -35664.0024 0.0000 -35664.0024 -35664.0024 0.0000 -6232.8976 -6084.0477 104270.9078 -6232.8976 -6084.0477 LINE MINIMIZER BRACKET: DX 0.000157214 0.00122469 DU -0.187829 11.238 DUDX -2355.35 -27.8158 18470 PRESSURE: 803 -6548.67 239.624 -54.6341 239.624 -5914.21 150.482 -54.6341 150.482 -6271.9 GPRESSURE: 803 -6393.82 241.698 -50.4576 240.977 -5769.29 151.145 -66.6911 144.456 -6086.92 ENERGY: 803 1323.4185 883.4488 325.7939 0.0000 -42863.0612 4666.5040 0.0000 0.0000 0.0000 -35663.8959 0.0000 -35663.8959 -35663.8959 0.0000 -6244.9256 -6083.3421 104270.9078 -6244.9256 -6083.3421 LINE MINIMIZER BRACKET: DX 0.000157214 0.000122469 DU -0.187829 0.106527 DUDX -2355.35 -27.8158 1791.9 PRESSURE: 804 -6537.3 239.269 -54.5131 239.269 -5904.14 149.92 -54.5131 149.92 -6260.77 GPRESSURE: 804 -6393.83 241.172 -51.3336 241.154 -5768.7 149.583 -65.0445 143.177 -6089.4 ENERGY: 804 1321.7819 883.0168 325.7573 0.0000 -42859.4700 4664.9130 0.0000 0.0000 0.0000 -35664.0011 0.0000 -35664.0011 -35664.0011 0.0000 -6234.0698 -6083.9769 104270.9078 -6234.0698 -6083.9769 LINE MINIMIZER BRACKET: DX 0.000157214 1.22469e-05 DU -0.187829 0.00133903 DUDX -2355.35 -27.8158 153.878 PRESSURE: 805 -6536.19 239.228 -54.5026 239.228 -5903.17 149.86 -54.5026 149.86 -6259.69 GPRESSURE: 805 -6393.83 241.114 -51.4221 241.166 -5768.65 149.423 -64.8813 143.044 -6089.65 ENERGY: 805 1321.6251 882.9758 325.7536 0.0000 -42859.1129 4664.7557 0.0000 0.0000 0.0000 -35664.0027 0.0000 -35664.0027 -35664.0027 0.0000 -6233.0175 -6084.0420 104270.9078 -6233.0175 -6084.0420 LINE MINIMIZER BRACKET: DX 1.24189e-06 1.1005e-05 DU -0.000286045 0.00162508 DUDX -27.8158 -9.40318 153.878 LINE MINIMIZER REDUCING GRADIENT FROM 19529.8 TO 19.5298 PRESSURE: 806 -6466.7 220.668 -48.5708 220.668 -5830.02 124.665 -48.5708 124.665 -6182.98 GPRESSURE: 806 -6378.3 230.918 -52.7592 231.699 -5762.69 129.629 -69.6499 125.27 -6083.98 ENERGY: 806 1314.6254 882.1266 325.9498 0.0000 -42868.3332 4671.6725 0.0000 0.0000 0.0000 -35673.9589 0.0000 -35673.9589 -35673.9589 0.0000 -6159.8998 -6074.9896 104270.9078 -6159.8998 -6074.9896 PRESSURE: 807 -6415.25 202.109 -42.7083 202.109 -5775.26 99.414 -42.7083 99.414 -6124.15 GPRESSURE: 807 -6361.83 220.478 -53.8947 221.972 -5755.78 109.84 -74.2673 107.434 -6077.37 ENERGY: 807 1314.0123 883.0066 326.1676 0.0000 -42877.8562 4679.4481 0.0000 0.0000 0.0000 -35675.2216 0.0000 -35675.2216 -35675.2216 0.0000 -6104.8845 -6064.9940 104270.9078 -6104.8845 -6064.9940 PRESSURE: 808 -6366.74 165.159 -31.3202 165.159 -5720.29 48.7165 -31.3202 48.7165 -6059.7 GPRESSURE: 808 -6326.15 198.96 -55.5979 201.728 -5738.59 70.2586 -83.0504 71.5744 -6060.93 ENERGY: 808 1331.8908 889.9527 326.6686 0.0000 -42897.8465 4697.7131 0.0000 0.0000 0.0000 -35651.6213 0.0000 -35651.6213 -35651.6213 0.0000 -6048.9146 -6041.8865 104270.9078 -6048.9146 -6041.8865 LINE MINIMIZER BRACKET: DX 0.000732864 0.00146573 DU -1.26269 23.6003 DUDX -7668.32 4199.28 28064 PRESSURE: 809 -6431.41 208.682 -44.7698 208.682 -5792.57 108.362 -44.7698 108.362 -6142.95 GPRESSURE: 809 -6367.76 224.201 -53.5059 225.446 -5758.34 116.845 -72.6396 113.754 -6079.81 ENERGY: 809 1313.5004 882.4968 326.0879 0.0000 -42874.4422 4676.5911 0.0000 0.0000 0.0000 -35675.7660 0.0000 -35675.7660 -35675.7660 0.0000 -6122.3094 -6068.6379 104270.9078 -6122.3094 -6068.6379 LINE MINIMIZER BRACKET: DX 0.000473038 0.000259826 DU -1.8071 0.544409 DUDX -7668.32 -10.5184 4199.28 LINE MINIMIZER REDUCING GRADIENT FROM 17669.6 TO 17.6696 PRESSURE: 810 -6365.33 214.056 -52.9453 214.056 -5716.44 121.374 -52.9453 121.374 -6078.6 GPRESSURE: 810 -6346.49 222.581 -55.5351 218.85 -5722.83 118.878 -81.6157 114.941 -6058.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 1308.8063 882.2437 326.1852 0.0000 -42886.4216 4682.7468 0.0000 0.0000 0.0000 -35686.4396 0.0000 -35686.4396 -35686.4396 0.0000 -6053.4539 -6042.4704 104270.9078 -6053.4539 -6042.4704 PRESSURE: 811 -6314.51 219.146 -61.1044 219.146 -5655.24 134.649 -61.1044 134.649 -6029.6 GPRESSURE: 811 -6323.88 220.81 -57.3407 212.02 -5686.09 120.894 -90.3593 116.013 -6035.1 ENERGY: 811 1307.6146 883.2677 326.2955 0.0000 -42898.6363 4689.6694 0.0000 0.0000 0.0000 -35691.7891 0.0000 -35691.7891 -35691.7891 0.0000 -5999.7852 -6015.0227 104270.9078 -5999.7852 -6015.0227 PRESSURE: 812 -6258.51 228.145 -77.6166 228.145 -5577.13 161.914 -77.6166 161.914 -5977.19 GPRESSURE: 812 -6274.3 216.483 -60.3885 197.33 -5608.42 124.998 -107.245 117.902 -5984.77 ENERGY: 812 1315.8110 889.1469 326.5570 0.0000 -42923.7512 4705.9242 0.0000 0.0000 0.0000 -35686.3121 0.0000 -35686.3121 -35686.3121 0.0000 -5937.6115 -5955.8290 104270.9078 -5937.6115 -5955.8290 LINE MINIMIZER BRACKET: DX 0.000754148 0.0015083 DU -5.34948 5.47703 DUDX -10624.4 -3536.53 10861.3 PRESSURE: 813 -6295.1 221.508 -65.1332 221.508 -5630.51 141.285 -65.1332 141.285 -6011.03 GPRESSURE: 813 -6312.26 219.837 -58.1453 208.521 -5667.47 121.888 -94.5858 116.503 -6023.22 ENERGY: 813 1308.3209 884.2433 326.3548 0.0000 -42904.7495 4693.3755 0.0000 0.0000 0.0000 -35692.4550 0.0000 -35692.4550 -35692.4550 0.0000 -5978.8787 -6000.9829 104270.9078 -5978.8787 -6000.9829 LINE MINIMIZER BRACKET: DX 0.00037209 0.00113621 DU -0.665899 6.14293 DUDX -3536.53 -16.5786 10861.3 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 26682.6 TO 26.6826 PRESSURE: 814 -6662.59 110.543 57.8233 110.543 -6188.08 -8.40216 57.8233 -8.40216 -6421.78 GPRESSURE: 814 -6362.74 163.244 50.3815 150.135 -5870.6 52.9044 21.0311 73.054 -6034.37 ENERGY: 814 1524.7997 926.6630 326.2569 0.0000 -42978.5432 4697.5920 0.0000 0.0000 0.0000 -35503.2317 0.0000 -35503.2317 -35503.2317 0.0000 -6424.1467 -6089.2346 104270.9078 -6424.1467 -6089.2346 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 189.223 DUDX -26682.6 -26682.6 118608 PRESSURE: 815 -6337.72 203.221 -39.2406 203.221 -5712.32 111.616 -39.2406 111.616 -6063.37 GPRESSURE: 815 -6310.73 210.655 -38.4503 199.314 -5697.6 107.455 -73.2337 106.46 -6019.65 ENERGY: 815 1310.9915 885.2030 326.2586 0.0000 -42918.2961 4693.4343 0.0000 0.0000 0.0000 -35702.4086 0.0000 -35702.4086 -35702.4086 0.0000 -6037.8053 -6009.3231 104270.9078 -6037.8053 -6009.3231 LINE MINIMIZER BRACKET: DX 0.00074981 0.00334619 DU -9.95363 199.177 DUDX -26682.6 112.342 118608 PRESSURE: 816 -6332.95 205.093 -41.7599 205.093 -5703.73 114.539 -41.7599 114.539 -6057.67 GPRESSURE: 816 -6310.66 211.598 -40.4215 200.266 -5694.44 108.863 -75.3643 107.423 -6019.89 ENERGY: 816 1309.9738 884.9702 326.2667 0.0000 -42916.9420 4693.4144 0.0000 0.0000 0.0000 -35702.3168 0.0000 -35702.3168 -35702.3168 0.0000 -6031.4542 -6008.3298 104270.9078 -6031.4542 -6008.3298 LINE MINIMIZER BRACKET: DX 7.4981e-05 0.00334619 DU -0.0918275 199.177 DUDX -2563.66 112.342 118608 PRESSURE: 817 -6337.24 203.41 -39.4931 203.41 -5711.46 111.907 -39.4931 111.907 -6062.79 GPRESSURE: 817 -6310.72 210.751 -38.6489 199.41 -5697.28 107.594 -73.448 106.555 -6019.67 ENERGY: 817 1310.8822 885.1784 326.2594 0.0000 -42918.1605 4693.4322 0.0000 0.0000 0.0000 -35702.4083 0.0000 -35702.4083 -35702.4083 0.0000 -6037.1647 -6009.2213 104270.9078 -6037.1647 -6009.2213 LINE MINIMIZER BRACKET: DX 7.4981e-06 0.00334619 DU -0.000355126 199.177 DUDX -155.221 112.342 118608 PRESSURE: 818 -6337.55 203.288 -39.3282 203.288 -5712.02 111.719 -39.3282 111.719 -6063.17 GPRESSURE: 818 -6310.72 210.689 -38.519 199.348 -5697.49 107.504 -73.3077 106.494 -6019.65 ENERGY: 818 1310.9528 885.1943 326.2589 0.0000 -42918.2483 4693.4336 0.0000 0.0000 0.0000 -35702.4087 0.0000 -35702.4087 -35702.4087 0.0000 -6037.5796 -6009.2870 104270.9078 -6037.5796 -6009.2870 LINE MINIMIZER BRACKET: DX 4.86088e-06 2.63722e-06 DU -0.000429946 7.482e-05 DUDX -155.221 18.2348 112.342 LINE MINIMIZER REDUCING GRADIENT FROM 13355.7 TO 13.3557 PRESSURE: 819 -6364.14 208.477 -49.134 208.477 -5726.93 128.257 -49.134 128.257 -6087.87 GPRESSURE: 819 -6316.88 213.566 -40.2665 201.168 -5688.11 121.996 -70.8298 114.671 -6026.77 ENERGY: 819 1312.5162 884.8621 326.1338 0.0000 -42925.2405 4692.1301 0.0000 0.0000 0.0000 -35709.5983 0.0000 -35709.5983 -35709.5983 0.0000 -6059.6485 -6010.5858 104270.9078 -6059.6485 -6010.5858 PRESSURE: 820 -6393.17 213.529 -59.2063 213.529 -5744.06 144.574 -59.2063 144.574 -6114.76 GPRESSURE: 820 -6323.36 216.458 -42.1015 202.929 -5678.9 136.537 -68.4253 122.833 -6033.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 1315.8874 885.4598 326.0205 0.0000 -42932.2288 4690.9872 0.0000 0.0000 0.0000 -35713.8738 0.0000 -35713.8738 -35713.8738 0.0000 -6083.9962 -6012.0460 104270.9078 -6083.9962 -6012.0460 PRESSURE: 821 -6458.6 223.224 -80.1359 223.224 -5784.83 176.574 -80.1359 176.574 -6175.08 GPRESSURE: 821 -6337.35 222.285 -46.0217 206.286 -5660.79 165.814 -63.8186 139.146 -6048.14 ENERGY: 821 1328.0518 889.4522 325.8299 0.0000 -42946.1870 4689.1806 0.0000 0.0000 0.0000 -35713.6726 0.0000 -35713.6726 -35713.6726 0.0000 -6139.5043 -6015.4277 104270.9078 -6139.5043 -6015.4277 LINE MINIMIZER BRACKET: DX 0.00064738 0.00129476 DU -4.27559 0.201282 DUDX -8853.85 -4350.56 4660.76 PRESSURE: 822 -6423.53 218.27 -69.1871 218.27 -5762.64 160.133 -69.1871 160.133 -6142.8 GPRESSURE: 822 -6329.94 219.256 -43.9595 204.568 -5670.08 150.643 -66.1758 130.715 -6040.77 ENERGY: 822 1320.8574 886.9209 325.9225 0.0000 -42938.9694 4690.0354 0.0000 0.0000 0.0000 -35715.2333 0.0000 -35715.2333 -35715.2333 0.0000 -6109.6555 -6013.5983 104270.9078 -6109.6555 -6013.5983 LINE MINIMIZER BRACKET: DX 0.000625046 0.000669715 DU -1.35943 1.56071 DUDX -4350.56 -1.15436 4660.76 LINE MINIMIZER REDUCING GRADIENT FROM 21902.5 TO 21.9025 PRESSURE: 823 -6378.13 214.62 -62.8025 214.62 -5741.96 145.575 -62.8025 145.575 -6107.36 GPRESSURE: 823 -6333.75 218.324 -44.7626 206.047 -5686.4 139.647 -59.4763 121.672 -6053.47 ENERGY: 823 1315.3301 886.2493 325.8500 0.0000 -42939.3494 4688.6661 0.0000 0.0000 0.0000 -35723.2539 0.0000 -35723.2539 -35723.2539 0.0000 -6075.8150 -6024.5384 104270.9078 -6075.8150 -6024.5384 PRESSURE: 824 -6334.81 210.937 -56.6059 210.937 -5723.46 130.596 -56.6059 130.596 -6074.32 GPRESSURE: 824 -6337.13 217.398 -45.5967 207.538 -5702.43 128.556 -52.7689 112.49 -6066.02 ENERGY: 824 1311.1987 886.1446 325.7855 0.0000 -42939.7324 4687.5080 0.0000 0.0000 0.0000 -35729.0956 0.0000 -35729.0956 -35729.0956 0.0000 -6044.2010 -6035.1933 104270.9078 -6044.2010 -6035.1933 PRESSURE: 825 -6254.32 203.528 -44.7794 203.528 -5693.07 99.3523 -44.7794 99.3523 -6015.53 GPRESSURE: 825 -6342.55 215.603 -47.3519 210.605 -5733.68 106.063 -39.3319 93.684 -6090.69 ENERGY: 825 1307.1237 887.6355 325.6807 0.0000 -42940.5035 4685.8235 0.0000 0.0000 0.0000 -35734.2401 0.0000 -35734.2401 -35734.2401 0.0000 -5987.6417 -6055.6410 104270.9078 -5987.6417 -6055.6410 PRESSURE: 826 -6118.11 188.492 -23.3133 188.492 -5658.71 32.0065 -23.3133 32.0065 -5927.21 GPRESSURE: 826 -6348.26 212.142 -51.1059 216.967 -5792.94 60.0787 -12.2557 54.5527 -6138.54 ENERGY: 826 1315.7376 897.4149 325.5681 0.0000 -42942.0866 4684.9695 0.0000 0.0000 0.0000 -35718.3965 0.0000 -35718.3965 -35718.3965 0.0000 -5901.3416 -6093.2445 104270.9078 -5901.3416 -6093.2445 LINE MINIMIZER BRACKET: DX 0.000832002 0.001664 DU -5.14454 15.8436 DUDX -11426.3 -953.717 19998.9 PRESSURE: 827 -6239.23 202.043 -42.5088 202.043 -5688.06 92.9048 -42.5088 92.9048 -6004.96 GPRESSURE: 827 -6343.45 215.256 -47.7195 211.233 -5739.82 101.521 -36.6449 89.858 -6095.59 ENERGY: 827 1306.9789 888.2057 325.6636 0.0000 -42940.6631 4685.5873 0.0000 0.0000 0.0000 -35734.2277 0.0000 -35734.2277 -35734.2277 0.0000 -5977.4197 -6059.6156 104270.9078 -5977.4197 -6059.6156 LINE MINIMIZER BRACKET: DX 0.000832002 0.0001664 DU -5.14454 0.012472 DUDX -11426.3 -953.717 1140.75 PRESSURE: 828 -6247.28 202.837 -43.7252 202.837 -5690.7 96.3717 -43.7252 96.3717 -6010.58 GPRESSURE: 828 -6342.97 215.439 -47.5237 210.893 -5736.53 103.959 -38.0886 91.9126 -6092.96 ENERGY: 828 1307.0288 887.8885 325.6726 0.0000 -42940.5768 4685.7098 0.0000 0.0000 0.0000 -35734.2770 0.0000 -35734.2770 -35734.2770 0.0000 -5982.8558 -6057.4859 104270.9078 -5982.8558 -6057.4859 LINE MINIMIZER BRACKET: DX 7.71379e-05 8.92624e-05 DU -0.0369102 0.0493822 DUDX -953.717 17.2047 1140.75 LINE MINIMIZER REDUCING GRADIENT FROM 23304.5 TO 23.3045 PRESSURE: 829 -6268.68 204.993 -50.818 204.993 -5693.07 108.773 -50.818 108.773 -6051.28 GPRESSURE: 829 -6331.88 214.731 -55.4874 205.146 -5706.62 118.198 -44.5391 113 -6078.9 ENERGY: 829 1305.2551 889.8955 325.5019 0.0000 -42953.8389 4685.2926 0.0000 0.0000 0.0000 -35747.8938 0.0000 -35747.8938 -35747.8938 0.0000 -6004.3458 -6039.1299 104270.9078 -6004.3458 -6039.1299 PRESSURE: 830 -6302.25 205.829 -59.2391 205.829 -5705.91 119.807 -59.2391 119.807 -6104.28 GPRESSURE: 830 -6319.8 213.767 -63.3656 198.948 -5675.4 132.105 -50.8672 133.664 -6064.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 1310.5732 894.3707 325.3538 0.0000 -42967.1205 4685.8777 0.0000 0.0000 0.0000 -35750.9452 0.0000 -35750.9452 -35750.9452 0.0000 -6037.4775 -6019.8231 104270.9078 -6037.4775 -6019.8231 PRESSURE: 831 -6405.99 203.498 -80.0668 203.498 -5763.03 137.686 -80.0668 137.686 -6247.16 GPRESSURE: 831 -6292.84 210.974 -78.8517 185.151 -5609.01 158.85 -63.1262 173.629 -6033.37 ENERGY: 831 1342.6483 910.7344 325.1262 0.0000 -42993.7282 4690.0254 0.0000 0.0000 0.0000 -35725.1939 0.0000 -35725.1939 -35725.1939 0.0000 -6138.7306 -5978.4063 104270.9078 -6138.7306 -5978.4063 LINE MINIMIZER BRACKET: DX 0.000810438 0.00162088 DU -3.05135 25.7513 DUDX -10287.5 2771.77 29033.2 PRESSURE: 832 -6294.1 205.763 -57.347 205.763 -5702.3 117.588 -57.347 117.588 -6091.99 GPRESSURE: 832 -6322.42 213.994 -61.7065 200.301 -5682.11 129.19 -49.5408 129.324 -6067.4 ENERGY: 832 1308.8513 893.2156 325.3833 0.0000 -42964.2991 4685.6703 0.0000 0.0000 0.0000 -35751.1785 0.0000 -35751.1785 -35751.1785 0.0000 -6029.4608 -6023.9758 104270.9078 -6029.4608 -6023.9758 LINE MINIMIZER BRACKET: DX 0.000638615 0.000171822 DU -3.28472 0.233377 DUDX -10287.5 -0.69488 2771.77 LINE MINIMIZER REDUCING GRADIENT FROM 19572.1 TO 19.5721 PRESSURE: 833 -6364.42 209.659 -41.3042 209.659 -5755.46 116.707 -41.3042 116.707 -6114.6 GPRESSURE: 833 -6353.32 222.091 -41.1471 200.935 -5706.3 118.766 -30.0621 114.494 -6070.78 ENERGY: 833 1311.8682 891.7098 325.4836 0.0000 -42977.6249 4685.7443 0.0000 0.0000 0.0000 -35762.8190 0.0000 -35762.8190 -35762.8190 0.0000 -6078.1608 -6043.4685 104270.9078 -6078.1608 -6043.4685 PRESSURE: 834 -6443.35 213.53 -25.8753 213.53 -5818.32 114.514 -25.8753 114.514 -6147.99 GPRESSURE: 834 -6382.9 230.042 -20.887 201.45 -5730.13 108.006 -10.7647 99.1822 -6074.55 ENERGY: 834 1320.9287 892.2339 325.6071 0.0000 -42991.0017 4686.5645 0.0000 0.0000 0.0000 -35765.6675 0.0000 -35765.6675 -35765.6675 0.0000 -6136.5555 -6062.5282 104270.9078 -6136.5555 -6062.5282 PRESSURE: 835 -6627.37 221.377 3.05238 221.377 -5972.95 106.17 3.05238 106.17 -6247.35 GPRESSURE: 835 -6438.31 245.609 18.7254 202.241 -5776.7 85.4062 27.2767 67.0485 -6083.47 ENERGY: 835 1357.1246 899.3943 325.9257 0.0000 -43017.9208 4690.4207 0.0000 0.0000 0.0000 -35745.0555 0.0000 -35745.0555 -35745.0555 0.0000 -6282.5562 -6099.4944 104270.9078 -6282.5562 -6099.4944 LINE MINIMIZER BRACKET: DX 0.000819204 0.00163841 DU -2.84851 20.6121 DUDX -8837.47 1878.52 23270.3 PRESSURE: 836 -6428.87 212.851 -28.5347 212.851 -5806.58 115.004 -28.5347 115.004 -6141.34 GPRESSURE: 836 -6377.8 228.657 -24.4169 201.367 -5725.96 109.929 -14.1349 101.913 -6073.85 ENERGY: 836 1318.9033 891.9949 325.5837 0.0000 -42988.6489 4686.3670 0.0000 0.0000 0.0000 -35765.7999 0.0000 -35765.7999 -35765.7999 0.0000 -6125.5980 -6059.2016 104270.9078 -6125.5980 -6059.2016 LINE MINIMIZER BRACKET: DX 0.000675535 0.000143669 DU -2.9809 0.132385 DUDX -8837.47 0.372425 1878.52 LINE MINIMIZER REDUCING GRADIENT FROM 20174.6 TO 20.1746 PRESSURE: 837 -6390.46 218.804 -49.7627 218.804 -5737.24 117.446 -49.7627 117.446 -6117.52 GPRESSURE: 837 -6367.14 237.074 -36.241 204.051 -5710.86 122.726 -31.3614 110.521 -6074.32 ENERGY: 837 1313.2657 887.4412 325.8339 0.0000 -42989.9245 4686.2454 0.0000 0.0000 0.0000 -35777.1383 0.0000 -35777.1383 -35777.1383 0.0000 -6081.7405 -6050.7736 104270.9078 -6081.7405 -6050.7736 PRESSURE: 838 -6360.4 224.661 -72.0128 224.661 -5675.93 118.782 -72.0128 118.782 -6103.12 GPRESSURE: 838 -6355.53 245.93 -48.211 206.925 -5695.13 134.99 -48.757 118.534 -6074.81 ENERGY: 838 1311.8858 884.9515 326.1078 0.0000 -42991.2416 4686.7925 0.0000 0.0000 0.0000 -35781.5040 0.0000 -35781.5040 -35781.5040 0.0000 -6046.4853 -6041.8218 104270.9078 -6046.4853 -6041.8218 PRESSURE: 839 -6325.54 236.044 -119.508 236.044 -5577.6 118.099 -119.508 118.099 -6102.82 GPRESSURE: 839 -6329.54 264.896 -72.541 213.193 -5662.09 157.835 -83.9762 132.688 -6075.98 ENERGY: 839 1321.9216 886.1648 326.7256 0.0000 -42994.0312 4689.8727 0.0000 0.0000 0.0000 -35769.3465 0.0000 -35769.3465 -35769.3465 0.0000 -6001.9856 -6022.5379 104270.9078 -6001.9856 -6022.5379 LINE MINIMIZER BRACKET: DX 0.000734518 0.00146904 DU -4.36572 12.1575 DUDX -10691.6 -1210.96 17762.1 PRESSURE: 840 -6355.4 225.82 -76.5902 225.82 -5664.64 118.914 -76.5902 118.914 -6101.36 GPRESSURE: 840 -6353.1 247.754 -50.6275 207.521 -5691.92 137.375 -52.2614 120.061 -6074.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 1312.1211 884.7013 326.1655 0.0000 -42991.5097 4686.9817 0.0000 0.0000 0.0000 -35781.5402 0.0000 -35781.5402 -35781.5402 0.0000 -6040.4660 -6039.9678 104270.9078 -6040.4660 -6039.9678 LINE MINIMIZER BRACKET: DX 0.000146904 0.00132213 DU -0.0361686 12.1937 DUDX -1210.96 685.308 17762.1 PRESSURE: 841 -6357.2 225.389 -74.9043 225.389 -5668.76 118.875 -74.9043 118.875 -6101.96 GPRESSURE: 841 -6354 247.075 -49.7405 207.295 -5693.1 136.505 -50.974 119.506 -6074.85 ENERGY: 841 1312.0147 884.7837 326.1442 0.0000 -42991.4107 4686.9090 0.0000 0.0000 0.0000 -35781.5591 0.0000 -35781.5591 -35781.5591 0.0000 -6042.6393 -6040.6515 104270.9078 -6042.6393 -6040.6515 LINE MINIMIZER BRACKET: DX 9.28656e-05 5.40379e-05 DU -0.0551103 0.0189418 DUDX -1210.96 -12.2491 685.308 LINE MINIMIZER REDUCING GRADIENT FROM 19287.6 TO 19.2876 PRESSURE: 842 -6348.42 221.638 -49.3031 221.638 -5675.77 114.764 -49.3031 114.764 -6081.28 GPRESSURE: 842 -6359.58 241.403 -49.2516 208.192 -5696.58 129.04 -49.5599 104.35 -6088.21 ENERGY: 842 1307.8165 882.6387 326.3713 0.0000 -42995.9235 4687.8913 0.0000 0.0000 0.0000 -35791.2057 0.0000 -35791.2057 -35791.2057 0.0000 -6035.1582 -6048.1243 104270.9078 -6035.1582 -6048.1243 PRESSURE: 843 -6348 217.758 -24.4328 217.758 -5690.28 109.714 -24.4328 109.714 -6070.92 GPRESSURE: 843 -6364.59 235.677 -48.6935 208.89 -5699.7 121.094 -47.9744 88.8417 -6102.04 ENERGY: 843 1309.3565 882.2048 326.6259 0.0000 -43000.4713 4689.4552 0.0000 0.0000 0.0000 -35792.8289 0.0000 -35792.8289 -35792.8289 0.0000 -6036.3981 -6055.4407 104270.9078 -6036.3981 -6055.4407 PRESSURE: 844 -6372.4 209.525 23.1255 209.525 -5741.67 96.9646 23.1255 96.9646 -6081.23 GPRESSURE: 844 -6373.03 224.001 -47.3204 209.603 -5704.86 103.85 -44.2441 56.8994 -6131.08 ENERGY: 844 1329.7669 886.4414 327.2148 0.0000 -43009.6738 4694.3229 0.0000 0.0000 0.0000 -35771.9278 0.0000 -35771.9278 -35771.9278 0.0000 -6065.1003 -6069.6572 104270.9078 -6065.1003 -6069.6572 LINE MINIMIZER BRACKET: DX 0.000707892 0.00141578 DU -1.62324 20.9011 DUDX -7968.29 3377.98 26162.1 PRESSURE: 845 -6347.25 218.94 -31.7658 218.94 -5685.17 111.312 -31.7658 111.312 -6072.94 GPRESSURE: 845 -6363.16 237.401 -48.8698 208.717 -5698.79 123.508 -48.4683 93.4935 -6097.89 ENERGY: 845 1308.2962 882.1555 326.5472 0.0000 -42999.1137 4688.9288 0.0000 0.0000 0.0000 -35793.1861 0.0000 -35793.1861 -35793.1861 0.0000 -6035.1189 -6053.2800 104270.9078 -6035.1189 -6053.2800 LINE MINIMIZER BRACKET: DX 0.000497062 0.00021083 DU -1.98041 0.357172 DUDX -7968.29 -4.23935 3377.98 LINE MINIMIZER REDUCING GRADIENT FROM 13216.4 TO 13.2164 PRESSURE: 846 -6421.22 219.41 -46.305 219.41 -5738.89 123.044 -46.305 123.044 -6133.64 GPRESSURE: 846 -6380.9 231.509 -48.9532 207.874 -5707.51 128.761 -56.0284 106.23 -6111.33 ENERGY: 846 1313.2953 881.8788 326.6526 0.0000 -43012.5109 4689.6522 0.0000 0.0000 0.0000 -35801.0319 0.0000 -35801.0319 -35801.0319 0.0000 -6097.9154 -6066.5828 104270.9078 -6097.9154 -6066.5828 PRESSURE: 847 -6500.51 220.101 -61.5644 220.101 -5798.13 134.163 -61.5644 134.163 -6200.64 GPRESSURE: 847 -6398.17 225.695 -49.2468 207.082 -5716.24 133.593 -63.7154 118.629 -6124.8 ENERGY: 847 1321.7826 882.8053 326.7728 0.0000 -43025.9254 4690.7556 0.0000 0.0000 0.0000 -35803.8091 0.0000 -35803.8091 -35803.8091 0.0000 -6166.4254 -6079.7364 104270.9078 -6166.4254 -6079.7364 PRESSURE: 848 -6675.16 222.267 -94.3508 222.267 -5933.09 154.624 -94.3508 154.624 -6353.54 GPRESSURE: 848 -6431.39 214.44 -50.5478 205.752 -5733.64 142.039 -79.5424 142.448 -6151.76 ENERGY: 848 1349.2246 888.2649 327.0566 0.0000 -43052.8042 4694.0952 0.0000 0.0000 0.0000 -35794.1629 0.0000 -35794.1629 -35794.1629 0.0000 -6320.5940 -6105.5977 104270.9078 -6320.5940 -6105.5977 LINE MINIMIZER BRACKET: DX 0.00078543 0.00157086 DU -2.77715 9.64618 DUDX -6763.18 -313.376 12580 PRESSURE: 849 -6516.98 220.274 -64.7143 220.274 -5810.63 136.309 -64.7143 136.309 -6214.77 GPRESSURE: 849 -6401.55 224.55 -49.342 206.936 -5717.97 134.504 -65.2798 121.062 -6127.47 ENERGY: 849 1323.8987 883.1349 326.7986 0.0000 -43028.6062 4691.0217 0.0000 0.0000 0.0000 -35803.7523 0.0000 -35803.7523 -35803.7523 0.0000 -6180.7939 -6082.3298 104270.9078 -6180.7939 -6082.3298 LINE MINIMIZER BRACKET: DX 0.00078543 0.000157086 DU -2.77715 0.056785 DUDX -6763.18 -313.376 976.261 PRESSURE: 850 -6504.31 220.142 -62.2934 220.142 -5801.01 134.665 -62.2934 134.665 -6203.9 GPRESSURE: 850 -6398.95 225.43 -49.2686 207.049 -5716.64 133.808 -64.0782 119.197 -6125.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 1322.2615 882.8775 326.7788 0.0000 -43026.5475 4690.8160 0.0000 0.0000 0.0000 -35803.8137 0.0000 -35803.8137 -35803.8137 0.0000 -6169.7399 -6080.3379 104270.9078 -6169.7399 -6080.3379 LINE MINIMIZER BRACKET: DX 3.64717e-05 0.000120614 DU -0.00460743 0.0613924 DUDX -313.376 -13.943 976.261 PRESSURE: 851 -6505.58 220.159 -62.5335 220.159 -5801.97 134.83 -62.5335 134.83 -6204.98 GPRESSURE: 851 -6399.22 225.347 -49.2742 207.043 -5716.77 133.877 -64.1971 119.384 -6125.63 ENERGY: 851 1322.4215 882.9020 326.7807 0.0000 -43026.7537 4690.8362 0.0000 0.0000 0.0000 -35803.8133 0.0000 -35803.8133 -35803.8133 0.0000 -6170.8408 -6080.5387 104270.9078 -6170.8408 -6080.5387 LINE MINIMIZER BRACKET: DX 3.64717e-05 1.20614e-05 DU -0.00460743 0.000421047 DUDX -313.376 -13.943 85.0809 PRESSURE: 852 -6504.49 220.145 -62.3275 220.145 -5801.15 134.689 -62.3275 134.689 -6204.05 GPRESSURE: 852 -6398.99 225.419 -49.2693 207.049 -5716.66 133.818 -64.0949 119.224 -6125.45 ENERGY: 852 1322.2843 882.8810 326.7791 0.0000 -43026.5767 4690.8189 0.0000 0.0000 0.0000 -35803.8135 0.0000 -35803.8135 -35803.8135 0.0000 -6169.8958 -6080.3653 104270.9078 -6169.8958 -6080.3653 LINE MINIMIZER BRACKET: DX 3.64717e-05 1.72126e-06 DU -0.00460743 0.000199608 DUDX -313.376 -13.943 0.188379 LINE MINIMIZER REDUCING GRADIENT FROM 15932.9 TO 15.9329 PRESSURE: 853 -6479.84 215.495 -59.1678 215.495 -5795 132.86 -59.1678 132.86 -6189.05 GPRESSURE: 853 -6400.94 220.289 -42.3241 207.745 -5727.54 130.72 -63.1545 128.642 -6129.31 ENERGY: 853 1319.3273 882.3560 326.8318 0.0000 -43032.0651 4691.4321 0.0000 0.0000 0.0000 -35812.1178 0.0000 -35812.1178 -35812.1178 0.0000 -6154.6291 -6085.9268 104270.9078 -6154.6291 -6085.9268 PRESSURE: 854 -6460.61 210.886 -56.437 210.886 -5794.24 130.412 -56.437 130.412 -6180.71 GPRESSURE: 854 -6402.42 215.206 -35.4576 208.46 -5737.91 127.385 -62.3243 137.856 -6132.91 ENERGY: 854 1319.0508 882.8349 326.8985 0.0000 -43037.5807 4692.4307 0.0000 0.0000 0.0000 -35816.3658 0.0000 -35816.3658 -35816.3658 0.0000 -6145.1869 -6091.0809 104270.9078 -6145.1869 -6091.0809 PRESSURE: 855 -6438.24 201.816 -52.3062 201.816 -5808.98 123.708 -52.3062 123.708 -6183.95 GPRESSURE: 855 -6403.82 205.237 -21.9746 210.003 -5757.25 120.026 -61.0278 155.696 -6139.26 ENERGY: 855 1326.5406 886.8015 327.0731 0.0000 -43048.6807 4695.5794 0.0000 0.0000 0.0000 -35812.6861 0.0000 -35812.6861 -35812.6861 0.0000 -6143.7231 -6100.1113 104270.9078 -6143.7231 -6100.1113 LINE MINIMIZER BRACKET: DX 0.000649031 0.00129806 DU -4.24793 3.67964 DUDX -9673.12 -3417.9 9087.95 PRESSURE: 856 -6452.36 208.389 -55.1381 208.389 -5796.13 128.806 -55.1381 128.806 -6178.95 GPRESSURE: 856 -6403 212.455 -31.7478 208.866 -5743.4 125.453 -61.9295 142.798 -6134.75 ENERGY: 856 1320.0327 883.5208 326.9408 0.0000 -43040.6057 4693.1391 0.0000 0.0000 0.0000 -35816.9723 0.0000 -35816.9723 -35816.9723 0.0000 -6142.4810 -6093.7187 104270.9078 -6142.4810 -6093.7187 LINE MINIMIZER BRACKET: DX 0.000354783 0.000943279 DU -0.606551 4.28619 DUDX -3417.9 0.331856 9087.95 LINE MINIMIZER REDUCING GRADIENT FROM 13392.2 TO 13.3922 PRESSURE: 857 -6406.73 199.263 -54.8347 199.263 -5752.5 130.011 -54.8347 130.011 -6144.42 GPRESSURE: 857 -6405.33 198.282 -32.875 198.285 -5735.5 121.157 -63.2629 147.878 -6136.78 ENERGY: 857 1314.0123 883.2219 326.9400 0.0000 -43041.6581 4693.7641 0.0000 0.0000 0.0000 -35823.7198 0.0000 -35823.7198 -35823.7198 0.0000 -6101.2152 -6092.5371 104270.9078 -6101.2152 -6092.5371 PRESSURE: 858 -6366.64 190.068 -54.8622 190.068 -5714.04 130.585 -54.8622 130.585 -6116.21 GPRESSURE: 858 -6407.56 184.061 -34.1472 187.623 -5727.52 116.66 -64.6595 152.764 -6139.07 ENERGY: 858 1311.5487 883.8400 326.9480 0.0000 -43042.7612 4694.7079 0.0000 0.0000 0.0000 -35825.7167 0.0000 -35825.7167 -35825.7167 0.0000 -6065.6301 -6091.3846 104270.9078 -6065.6301 -6091.3846 PRESSURE: 859 -6303.04 171.617 -55.9269 171.617 -5652.55 129.716 -55.9269 129.716 -6078.64 GPRESSURE: 859 -6411.69 155.582 -37.1551 166.181 -5711.22 106.902 -67.6626 161.787 -6144.31 ENERGY: 859 1317.2569 887.8344 326.9898 0.0000 -43045.0978 4697.5474 0.0000 0.0000 0.0000 -35815.4692 0.0000 -35815.4692 -35815.4692 0.0000 -6011.4074 -6089.0772 104270.9078 -6011.4074 -6089.0772 LINE MINIMIZER BRACKET: DX 0.000681786 0.00136357 DU -1.99695 10.2475 DUDX -6408.32 562.903 14472.6 PRESSURE: 860 -6370.4 190.988 -54.8442 190.988 -5717.65 130.563 -54.8442 130.563 -6118.74 GPRESSURE: 860 -6407.34 185.484 -34.0129 188.69 -5728.32 117.127 -64.5163 152.291 -6138.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 1311.6353 883.7368 326.9468 0.0000 -43042.6482 4694.5992 0.0000 0.0000 0.0000 -35825.7301 0.0000 -35825.7301 -35825.7301 0.0000 -6068.9307 -6091.4960 104270.9078 -6068.9307 -6091.4960 LINE MINIMIZER BRACKET: DX 0.000613607 6.81786e-05 DU -2.01033 0.013376 DUDX -6408.32 -133.681 562.903 PRESSURE: 861 -6369.63 190.804 -54.8478 190.804 -5716.92 130.569 -54.8478 130.569 -6118.23 GPRESSURE: 861 -6407.38 185.198 -34.0401 188.476 -5728.16 117.034 -64.5454 152.388 -6138.88 ENERGY: 861 1311.6149 883.7570 326.9470 0.0000 -43042.6712 4694.6210 0.0000 0.0000 0.0000 -35825.7314 0.0000 -35825.7314 -35825.7314 0.0000 -6068.2582 -6091.4743 104270.9078 -6068.2582 -6091.4743 LINE MINIMIZER BRACKET: DX 1.38147e-05 5.43638e-05 DU -0.00129948 0.0146755 DUDX -133.681 7.46874 562.903 LINE MINIMIZER REDUCING GRADIENT FROM 12042.8 TO 12.0428 PRESSURE: 862 -6388.3 196.263 -53.6638 196.263 -5737.77 137.766 -53.6638 137.766 -6130.85 GPRESSURE: 862 -6412.85 194.476 -36.9242 199.284 -5738.98 117.951 -63.2163 155.686 -6140.37 ENERGY: 862 1312.2126 884.5219 326.7777 0.0000 -43051.1744 4695.4409 0.0000 0.0000 0.0000 -35832.2214 0.0000 -35832.2214 -35832.2214 0.0000 -6085.6378 -6097.3992 104270.9078 -6085.6378 -6097.3992 PRESSURE: 863 -6411.46 201.601 -52.7127 201.601 -5762.59 144.682 -52.7127 144.682 -6148.3 GPRESSURE: 863 -6418.34 203.751 -40.0058 210.061 -5749.51 118.784 -62.0036 158.917 -6141.83 ENERGY: 863 1314.8169 886.1810 326.6178 0.0000 -43059.7283 4696.5172 0.0000 0.0000 0.0000 -35835.5954 0.0000 -35835.5954 -35835.5954 0.0000 -6107.4495 -6103.2269 104270.9078 -6107.4495 -6103.2269 PRESSURE: 864 -6471.32 211.767 -51.4262 211.767 -5824.22 157.614 -51.4262 157.614 -6197.82 GPRESSURE: 864 -6429.38 222.135 -46.6885 231.393 -5769.8 120.145 -59.8747 165.136 -6144.82 ENERGY: 864 1326.0730 892.1738 326.3268 0.0000 -43077.0032 4699.4350 0.0000 0.0000 0.0000 -35832.9946 0.0000 -35832.9946 -35832.9946 0.0000 -6164.4545 -6114.6700 104270.9078 -6164.4545 -6114.6700 LINE MINIMIZER BRACKET: DX 0.000667828 0.00133566 DU -3.37407 2.60079 DUDX -7383.27 -2718.28 6631.88 PRESSURE: 865 -6427.03 204.626 -52.2516 204.626 -5778.91 148.562 -52.2516 148.562 -6160.71 GPRESSURE: 865 -6421.55 209.124 -41.8784 216.301 -5755.54 119.212 -61.3399 160.752 -6142.7 ENERGY: 865 1317.2621 887.5591 326.5290 0.0000 -43064.7391 4697.2621 0.0000 0.0000 0.0000 -35836.1268 0.0000 -35836.1268 -35836.1268 0.0000 -6122.2195 -6106.5946 104270.9078 -6122.2195 -6106.5946 LINE MINIMIZER BRACKET: DX 0.000389101 0.000946555 DU -0.531354 3.13214 DUDX -2718.28 2.63853 6631.88 LINE MINIMIZER REDUCING GRADIENT FROM 13295.7 TO 13.2957 PRESSURE: 866 -6421.26 191.806 -45.4654 191.806 -5774.86 148.118 -45.4654 148.118 -6183.22 GPRESSURE: 866 -6409.68 200.387 -33.0575 205.699 -5746.09 122.95 -52.3952 162.786 -6148.99 ENERGY: 866 1316.8296 888.8175 326.2500 0.0000 -43072.7337 4698.5799 0.0000 0.0000 0.0000 -35842.2567 0.0000 -35842.2567 -35842.2567 0.0000 -6126.4488 -6101.5881 104270.9078 -6126.4488 -6101.5881 PRESSURE: 867 -6420.56 178.961 -39.5184 178.961 -5775.05 147.19 -39.5184 147.19 -6210.63 GPRESSURE: 867 -6397.95 191.763 -24.4468 195.175 -5736.4 126.421 -43.6049 164.551 -6155.35 ENERGY: 867 1319.1574 890.8539 325.9814 0.0000 -43080.8027 4700.1615 0.0000 0.0000 0.0000 -35844.6484 0.0000 -35844.6484 -35844.6484 0.0000 -6135.4134 -6096.5663 104270.9078 -6135.4134 -6096.5663 PRESSURE: 868 -6434.35 153.224 -29.9535 153.224 -5788.14 144.02 -29.9535 144.02 -6280.35 GPRESSURE: 868 -6374.9 174.877 -7.68033 174.375 -5716.3 132.685 -26.3123 167.378 -6168.46 ENERGY: 868 1332.0727 897.2719 325.4757 0.0000 -43097.1788 4704.1146 0.0000 0.0000 0.0000 -35838.2439 0.0000 -35838.2439 -35838.2439 0.0000 -6167.6150 -6086.5519 104270.9078 -6167.6150 -6086.5519 LINE MINIMIZER BRACKET: DX 0.000601314 0.00120263 DU -2.39178 6.40457 DUDX -7081.98 -873.821 11529.9 PRESSURE: 869 -6421.03 176.389 -38.422 176.389 -5775.61 146.952 -38.422 146.952 -6216.71 GPRESSURE: 869 -6395.63 190.052 -22.7421 193.079 -5734.44 127.089 -41.8583 164.876 -6156.64 ENERGY: 869 1319.9538 891.3548 325.9290 0.0000 -43082.4277 4700.5094 0.0000 0.0000 0.0000 -35844.6807 0.0000 -35844.6807 -35844.6807 0.0000 -6137.7850 -6095.5710 104270.9078 -6137.7850 -6095.5710 LINE MINIMIZER BRACKET: DX 0.000120263 0.00108236 DU -0.0323075 6.43688 DUDX -873.821 367.222 11529.9 PRESSURE: 870 -6420.88 177.13 -38.7356 177.13 -5775.44 147.025 -38.7356 147.025 -6214.94 GPRESSURE: 870 -6396.3 190.544 -23.2341 193.683 -5735.01 126.9 -42.3628 164.785 -6156.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 1319.7125 891.2070 325.9441 0.0000 -43081.9587 4700.4079 0.0000 0.0000 0.0000 -35844.6873 0.0000 -35844.6873 -35844.6873 0.0000 -6137.0832 -6095.8608 104270.9078 -6137.0832 -6095.8608 LINE MINIMIZER BRACKET: DX 8.55358e-05 3.47269e-05 DU -0.0388592 0.00655167 DUDX -873.821 8.87771 367.222 LINE MINIMIZER REDUCING GRADIENT FROM 10910.9 TO 10.9109 PRESSURE: 871 -6395.77 178.775 -38.4562 178.775 -5751.12 142.585 -38.4562 142.585 -6165.05 GPRESSURE: 871 -6387.01 189.874 -27.9113 195.046 -5739.51 126.809 -37.7805 160.295 -6144.55 ENERGY: 871 1315.7990 889.8240 325.7371 0.0000 -43083.3487 4701.5871 0.0000 0.0000 0.0000 -35850.4015 0.0000 -35850.4015 -35850.4015 0.0000 -6103.9790 -6090.3540 104270.9078 -6103.9790 -6090.3540 PRESSURE: 872 -6374.45 180.313 -38.3462 180.313 -5730.18 137.962 -38.3462 137.962 -6118.83 GPRESSURE: 872 -6377.71 189.182 -32.6209 196.394 -5743.85 126.724 -33.1661 155.765 -6132.82 ENERGY: 872 1313.4993 889.1255 325.5405 0.0000 -43084.8056 4702.9824 0.0000 0.0000 0.0000 -35853.6579 0.0000 -35853.6579 -35853.6579 0.0000 -6074.4852 -6084.7939 104270.9078 -6074.4852 -6084.7939 PRESSURE: 873 -6343.16 183.023 -38.6222 183.023 -5698.29 128.189 -38.6222 128.189 -6037.43 GPRESSURE: 873 -6359.1 187.693 -42.1285 198.99 -5751.99 126.599 -23.8313 146.605 -6109.37 ENERGY: 873 1313.7449 889.7828 325.1786 0.0000 -43087.9133 4706.4207 0.0000 0.0000 0.0000 -35852.7863 0.0000 -35852.7863 -35852.7863 0.0000 -6026.2937 -6073.4835 104270.9078 -6026.2937 -6073.4835 LINE MINIMIZER BRACKET: DX 0.000636519 0.00127304 DU -3.25643 0.87161 DUDX -7047.35 -3183.01 4551.3 PRESSURE: 874 -6359.71 181.485 -38.381 181.485 -5715.43 134.023 -38.381 134.023 -6083.55 GPRESSURE: 874 -6370.03 188.586 -36.5189 197.479 -5747.28 126.665 -29.3438 152.009 -6123.16 ENERGY: 874 1312.8178 889.0643 325.3865 0.0000 -43086.0503 4704.2926 0.0000 0.0000 0.0000 -35854.4891 0.0000 -35854.4891 -35854.4891 0.0000 -6052.8994 -6080.1579 104270.9078 -6052.8994 -6080.1579 LINE MINIMIZER BRACKET: DX 0.00052384 0.000749197 DU -0.831172 1.70278 DUDX -3183.01 -1.65541 4551.3 LINE MINIMIZER REDUCING GRADIENT FROM 12230.9 TO 12.2309 PRESSURE: 875 -6346.4 178.489 -26.5199 178.489 -5720.65 142.007 -26.5199 142.007 -6108.23 GPRESSURE: 875 -6367.79 179.296 -34.7274 190.729 -5745.51 132.817 -21.546 151.026 -6131.9 ENERGY: 875 1313.2994 888.1991 325.4156 0.0000 -43092.9889 4706.0185 0.0000 0.0000 0.0000 -35860.0562 0.0000 -35860.0562 -35860.0562 0.0000 -6058.4253 -6081.7341 104270.9078 -6058.4253 -6081.7341 PRESSURE: 876 -6336.71 175.741 -14.8806 175.741 -5729.41 149.872 -14.8806 149.872 -6137.05 GPRESSURE: 876 -6365.3 170.086 -33.1455 184.054 -5743.66 138.913 -13.8795 149.982 -6140.68 ENERGY: 876 1315.7029 888.0172 325.4502 0.0000 -43099.9842 4707.9693 0.0000 0.0000 0.0000 -35862.8446 0.0000 -35862.8446 -35862.8446 0.0000 -6067.7245 -6083.2125 104270.9078 -6067.7245 -6083.2125 PRESSURE: 877 -6328.4 170.884 7.76212 170.884 -5757.64 165.151 7.76212 165.151 -6207.32 GPRESSURE: 877 -6359.81 151.788 -30.5863 170.815 -5739.77 150.857 1.09673 147.618 -6158.51 ENERGY: 877 1326.2767 889.7054 325.5358 0.0000 -43114.1802 4712.5498 0.0000 0.0000 0.0000 -35860.1124 0.0000 -35860.1124 -35860.1124 0.0000 -6097.7906 -6086.0276 104270.9078 -6097.7906 -6086.0276 LINE MINIMIZER BRACKET: DX 0.000568094 0.00113619 DU -2.78835 2.73219 DUDX -7355.24 -2477.6 7288.42 PRESSURE: 878 -6333.2 174.425 -9.05773 174.425 -5735.24 153.795 -9.05773 153.795 -6153.3 GPRESSURE: 878 -6363.97 165.425 -32.4224 180.679 -5742.71 141.965 -10.0379 149.407 -6145.18 ENERGY: 878 1317.6578 888.1864 325.4699 0.0000 -43103.5614 4709.0456 0.0000 0.0000 0.0000 -35863.2018 0.0000 -35863.2018 -35863.2018 0.0000 -6073.9116 -6083.9508 104270.9078 -6073.9116 -6083.9508 LINE MINIMIZER BRACKET: DX 0.000288289 0.000847899 DU -0.357205 3.08939 DUDX -2477.6 -1.21003 7288.42 LINE MINIMIZER REDUCING GRADIENT FROM 10257.6 TO 10.2576 PRESSURE: 879 -6357.95 176.449 -13.3312 176.449 -5755.82 146.889 -13.3312 146.889 -6163.18 GPRESSURE: 879 -6363.54 169.604 -39.3946 183.788 -5745.17 138.635 -15.7532 147.44 -6141.71 ENERGY: 879 1318.9271 887.5265 325.4574 0.0000 -43111.4039 4711.1753 0.0000 0.0000 0.0000 -35868.3174 0.0000 -35868.3174 -35868.3174 0.0000 -6092.3198 -6083.4746 104270.9078 -6092.3198 -6083.4746 PRESSURE: 880 -6385.76 178.511 -17.4899 178.511 -5779.27 139.997 -17.4899 139.997 -6176.36 GPRESSURE: 880 -6362.99 173.817 -46.373 186.938 -5747.54 135.373 -21.4545 145.51 -6138.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 1321.6307 887.3503 325.4518 0.0000 -43119.2954 4713.4747 0.0000 0.0000 0.0000 -35871.3880 0.0000 -35871.3880 -35871.3880 0.0000 -6113.7942 -6082.9614 104270.9078 -6113.7942 -6082.9614 PRESSURE: 881 -6450.35 182.879 -25.3877 182.879 -5834.52 126.349 -25.3877 126.349 -6212.57 GPRESSURE: 881 -6361.34 182.479 -60.2669 193.487 -5751.82 129.133 -32.7334 141.859 -6131.93 ENERGY: 881 1331.3415 888.4485 325.4602 0.0000 -43135.2022 4718.5857 0.0000 0.0000 0.0000 -35871.3664 0.0000 -35871.3664 -35871.3664 0.0000 -6165.8127 -6081.6968 104270.9078 -6165.8127 -6081.6968 LINE MINIMIZER BRACKET: DX 0.000598767 0.00119753 DU -3.07058 0.0216063 DUDX -6833.47 -3408.52 3446.79 PRESSURE: 882 -6416.39 180.65 -21.488 180.65 -5805.35 133.192 -21.488 133.192 -6192.74 GPRESSURE: 882 -6362.27 178.095 -53.2913 190.162 -5749.75 132.229 -27.0849 143.666 -6135.13 ENERGY: 882 1325.7431 887.6548 325.4527 0.0000 -43127.1880 4715.9310 0.0000 0.0000 0.0000 -35872.4064 0.0000 -35872.4064 -35872.4064 0.0000 -6138.1635 -6082.3802 104270.9078 -6138.1635 -6082.3802 LINE MINIMIZER BRACKET: DX 0.000595614 0.00060192 DU -1.01841 1.04001 DUDX -3408.52 -0.037352 3446.79 LINE MINIMIZER REDUCING GRADIENT FROM 12712.6 TO 12.7126 PRESSURE: 883 -6410.5 177.367 -16.4632 177.367 -5786.19 136.861 -16.4632 136.861 -6172.96 GPRESSURE: 883 -6367.57 174.304 -43.392 181.925 -5740.22 133.134 -22.4513 142.661 -6134.19 ENERGY: 883 1322.4989 886.2788 325.5456 0.0000 -43130.3201 4718.2776 0.0000 0.0000 0.0000 -35877.7193 0.0000 -35877.7193 -35877.7193 0.0000 -6123.2169 -6080.6630 104270.9078 -6123.2169 -6080.6630 PRESSURE: 884 -6408.18 174.241 -11.3659 174.241 -5770.5 140.213 -11.3659 140.213 -6157.11 GPRESSURE: 884 -6372.86 170.532 -33.4149 173.678 -5730.54 133.94 -17.7118 141.585 -6133.43 ENERGY: 884 1320.9734 885.4787 325.6465 0.0000 -43133.5050 4720.8033 0.0000 0.0000 0.0000 -35880.6031 0.0000 -35880.6031 -35880.6031 0.0000 -6111.9306 -6078.9415 104270.9078 -6111.9306 -6078.9415 PRESSURE: 885 -6414.27 168.495 -0.857934 168.495 -5749.64 146.069 -0.857934 146.069 -6137.04 GPRESSURE: 885 -6383.38 163.087 -13.1214 157.195 -5710.74 135.357 -7.79799 139.323 -6132.27 ENERGY: 885 1323.0793 885.6063 325.8724 0.0000 -43140.0320 4726.3972 0.0000 0.0000 0.0000 -35879.0768 0.0000 -35879.0768 -35879.0768 0.0000 -6100.3164 -6075.4654 104270.9078 -6100.3164 -6075.4654 LINE MINIMIZER BRACKET: DX 0.000513607 0.00102721 DU -2.88385 1.52629 DUDX -7984 -3253.74 6215.82 PRESSURE: 886 -6408.68 172.193 -7.80618 172.193 -5761.76 142.356 -7.80618 142.356 -6148.46 GPRESSURE: 886 -6376.51 167.964 -26.5004 168.019 -5723.81 134.461 -14.3757 140.83 -6132.96 ENERGY: 886 1320.9211 885.2628 325.7204 0.0000 -43135.7219 4722.6415 0.0000 0.0000 0.0000 -35881.1761 0.0000 -35881.1761 -35881.1761 0.0000 -6106.3000 -6077.7560 104270.9078 -6106.3000 -6077.7560 LINE MINIMIZER BRACKET: DX 0.000352593 0.000674622 DU -0.572986 2.09927 DUDX -3253.74 -4.93549 6215.82 LINE MINIMIZER REDUCING GRADIENT FROM 10310.5 TO 10.3105 PRESSURE: 887 -6392.88 177.073 -20.0331 177.073 -5746.36 135.073 -20.0331 135.073 -6134.22 GPRESSURE: 887 -6369.91 173.549 -35.7826 171.501 -5726.33 129.182 -24.4724 140.526 -6129.25 ENERGY: 887 1318.3092 885.0263 325.8657 0.0000 -43139.5132 4724.3571 0.0000 0.0000 0.0000 -35885.9548 0.0000 -35885.9548 -35885.9548 0.0000 -6091.1526 -6075.1651 104270.9078 -6091.1526 -6075.1651 PRESSURE: 888 -6379.97 182.06 -32.167 182.06 -5733.81 127.743 -32.167 127.743 -6123.08 GPRESSURE: 888 -6363.22 179.185 -45.1131 175.016 -5728.95 123.93 -34.5611 140.241 -6125.62 ENERGY: 888 1317.1294 885.1857 326.0175 0.0000 -43143.3508 4726.2029 0.0000 0.0000 0.0000 -35888.8154 0.0000 -35888.8154 -35888.8154 0.0000 -6078.9522 -6072.5948 104270.9078 -6078.9522 -6072.5948 PRESSURE: 889 -6362.67 192.284 -56.1212 192.284 -5717.2 112.909 -56.1212 112.909 -6110.08 GPRESSURE: 889 -6349.35 190.53 -63.8785 182.058 -5734.4 113.484 -54.6948 139.694 -6118.55 ENERGY: 889 1319.0639 886.6897 326.3403 0.0000 -43151.1520 4730.2888 0.0000 0.0000 0.0000 -35888.7692 0.0000 -35888.7692 -35888.7692 0.0000 -6063.3150 -6067.4351 104270.9078 -6063.3150 -6067.4351 LINE MINIMIZER BRACKET: DX 0.000557332 0.00111466 DU -2.86059 0.046215 DUDX -6858.53 -3407.65 3493.74 PRESSURE: 890 -6369.99 187.061 -44.0449 187.061 -5724.16 120.441 -44.0449 120.441 -6115.1 GPRESSURE: 890 -6356.43 184.769 -54.3579 178.484 -5731.58 118.759 -44.5077 139.965 -6122.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 1317.3695 885.7313 326.1737 0.0000 -43147.1795 4728.1552 0.0000 0.0000 0.0000 -35889.7497 0.0000 -35889.7497 -35889.7497 0.0000 -6069.7495 -6070.0311 104270.9078 -6069.7495 -6070.0311 LINE MINIMIZER BRACKET: DX 0.000550632 0.000564031 DU -0.934292 0.980507 DUDX -3407.65 1.36361 3493.74 LINE MINIMIZER REDUCING GRADIENT FROM 13839.1 TO 13.8391 PRESSURE: 891 -6375.67 184.044 -42.5117 184.044 -5734.46 129.793 -42.5117 129.793 -6132.33 GPRESSURE: 891 -6355.71 184.584 -55.7468 175.238 -5726.8 121.49 -44.6354 140.167 -6128.15 ENERGY: 891 1318.1011 886.3686 326.3746 0.0000 -43156.4356 4730.3798 0.0000 0.0000 0.0000 -35895.2114 0.0000 -35895.2114 -35895.2114 0.0000 -6080.8179 -6070.2173 104270.9078 -6080.8179 -6070.2173 PRESSURE: 892 -6384.85 181.167 -40.7802 181.167 -5747.95 138.827 -40.7802 138.827 -6153.22 GPRESSURE: 892 -6354.82 184.457 -57.1113 172.026 -5721.89 124.082 -44.7078 140.199 -6134.25 ENERGY: 892 1320.1197 887.4902 326.5822 0.0000 -43165.7460 4732.7674 0.0000 0.0000 0.0000 -35898.7864 0.0000 -35898.7864 -35898.7864 0.0000 -6095.3401 -6070.3207 104270.9078 -6095.3401 -6070.3207 PRESSURE: 893 -6413.71 175.918 -36.819 175.918 -5784.8 155.892 -36.819 155.892 -6206 GPRESSURE: 893 -6352.49 184.456 -59.8736 165.779 -5712 128.807 -44.7795 139.705 -6146.61 ENERGY: 893 1328.0271 891.1844 327.0173 0.0000 -43184.5529 4738.0377 0.0000 0.0000 0.0000 -35900.2863 0.0000 -35900.2863 -35900.2863 0.0000 -6134.8364 -6070.3667 104270.9078 -6134.8364 -6070.3667 PRESSURE: 894 -6513.62 167.339 -26.6989 167.339 -5897.46 186.178 -26.6989 186.178 -6355.39 GPRESSURE: 894 -6345.88 185.319 -65.361 153.837 -5691.33 136.629 -44.4582 136.698 -6171.72 ENERGY: 894 1359.4276 904.3656 327.9663 0.0000 -43222.9207 4750.6097 0.0000 0.0000 0.0000 -35880.5515 0.0000 -35880.5515 -35880.5515 0.0000 -6255.4904 -6069.6430 104270.9078 -6255.4904 -6069.6430 LINE MINIMIZER BRACKET: DX 0.000924206 0.00184841 DU -1.49988 19.7349 DUDX -5702.2 2462.29 18930.1 PRESSURE: 895 -6403.51 177.443 -38.0846 177.443 -5772.31 150.882 -38.0846 150.882 -6188.54 GPRESSURE: 895 -6353.24 184.434 -59.0389 167.652 -5714.99 127.438 -44.7698 139.923 -6142.85 ENERGY: 895 1325.0999 889.8675 326.8834 0.0000 -43178.8563 4736.3794 0.0000 0.0000 0.0000 -35900.6261 0.0000 -35900.6261 -35900.6261 0.0000 -6121.4559 -6070.3643 104270.9078 -6121.4559 -6070.3643 LINE MINIMIZER BRACKET: DX 0.000645679 0.000278526 DU -1.8397 0.339818 DUDX -5702.2 -1.95321 2462.29 LINE MINIMIZER REDUCING GRADIENT FROM 11947.6 TO 11.9476 PRESSURE: 896 -6395.52 188.634 -61.9189 188.634 -5732.82 139.351 -61.9189 139.351 -6127.87 GPRESSURE: 896 -6356.4 187.491 -66.6728 165.968 -5706.71 124.129 -48.8561 136.405 -6113.62 ENERGY: 896 1322.4959 890.5092 326.9965 0.0000 -43188.7007 4740.3087 0.0000 0.0000 0.0000 -35908.3905 0.0000 -35908.3905 -35908.3905 0.0000 -6085.4033 -6058.9100 104270.9078 -6085.4033 -6058.9100 PRESSURE: 897 -6400.61 200.235 -85.4982 200.235 -5705.28 126.928 -85.4982 126.928 -6080.48 GPRESSURE: 897 -6359.33 190.591 -74.132 164.291 -5698.73 120.619 -52.6987 132.538 -6084.74 ENERGY: 897 1325.7626 892.9387 327.1321 0.0000 -43198.7743 4744.7674 0.0000 0.0000 0.0000 -35908.1735 0.0000 -35908.1735 -35908.1735 0.0000 -6062.1237 -6047.6034 104270.9078 -6062.1237 -6047.6034 LINE MINIMIZER BRACKET: DX 0.000983045 0.000983045 DU -7.76432 0.217017 DUDX -11947.6 -3836.44 4285.73 PRESSURE: 898 -6396.32 194.063 -73.0882 194.063 -5718.28 133.598 -73.0882 133.598 -6103.81 GPRESSURE: 898 -6357.85 188.945 -70.2116 165.168 -5702.87 122.503 -50.693 134.629 -6099.92 ENERGY: 898 1323.3087 891.4348 327.0578 0.0000 -43193.4339 4742.3500 0.0000 0.0000 0.0000 -35909.2826 0.0000 -35909.2826 -35909.2826 0.0000 -6072.8041 -6053.5455 104270.9078 -6072.8041 -6053.5455 LINE MINIMIZER BRACKET: DX 0.000464778 0.000518267 DU -0.892176 1.10919 DUDX -3836.44 1.70747 4285.73 LINE MINIMIZER REDUCING GRADIENT FROM 11515.4 TO 11.5154 PRESSURE: 899 -6352.12 196.5 -77.1353 196.5 -5693.8 133.806 -77.1353 133.806 -6081.76 GPRESSURE: 899 -6342.89 194.42 -70.5753 172.138 -5697.86 127.124 -50.6039 136.197 -6092.93 ENERGY: 899 1320.2507 890.9430 327.0901 0.0000 -43196.5160 4744.1057 0.0000 0.0000 0.0000 -35914.1265 0.0000 -35914.1265 -35914.1265 0.0000 -6042.5583 -6044.5612 104270.9078 -6042.5583 -6044.5612 PRESSURE: 900 -6310.74 199.082 -81.0948 199.082 -5672.01 133.909 -81.0948 133.909 -6062.62 GPRESSURE: 900 -6327.86 199.961 -70.9123 179.2 -5692.81 131.698 -50.4649 137.729 -6085.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 1318.1363 890.8605 327.1283 0.0000 -43199.6589 4745.9857 0.0000 0.0000 0.0000 -35917.5481 0.0000 -35917.5481 -35917.5481 0.0000 -6015.1226 -6035.5520 104270.9078 -6015.1226 -6035.5520 PRESSURE: 901 -6236.4 204.478 -88.7766 204.478 -5636.45 133.682 -88.7766 133.682 -6032.96 GPRESSURE: 901 -6297.51 211.043 -71.53 193.386 -5682.47 140.6 -50.0648 140.574 -6072.16 ENERGY: 901 1316.7391 891.9241 327.2223 0.0000 -43206.1186 4750.1266 0.0000 0.0000 0.0000 -35920.1066 0.0000 -35920.1066 -35920.1066 0.0000 -5968.6043 -6017.3796 104270.9078 -5968.6043 -6017.3796 PRESSURE: 902 -6121.16 216.541 -103.146 216.541 -5597.03 131.558 -103.146 131.558 -6008.06 GPRESSURE: 902 -6235.28 233.6 -72.4855 222.406 -5660.62 157.603 -48.728 145.587 -6044.58 ENERGY: 902 1325.3092 898.9632 327.4805 0.0000 -43219.7355 4759.9964 0.0000 0.0000 0.0000 -35907.9862 0.0000 -35907.9862 -35907.9862 0.0000 -5908.7475 -5980.1612 104270.9078 -5908.7475 -5980.1612 LINE MINIMIZER BRACKET: DX 0.000965397 0.00193079 DU -2.55847 12.1204 DUDX -5605.18 321.04 12265.8 PRESSURE: 903 -6243.34 203.922 -88.0185 203.922 -5639.53 133.73 -88.0185 133.73 -6035.42 GPRESSURE: 903 -6300.57 209.932 -71.4678 191.96 -5683.52 139.724 -50.1077 140.302 -6073.54 ENERGY: 903 1316.7088 891.7440 327.2119 0.0000 -43205.4630 4749.6893 0.0000 0.0000 0.0000 -35920.1091 0.0000 -35920.1091 -35920.1091 0.0000 -5972.7602 -6019.2110 104270.9078 -5972.7602 -6019.2110 LINE MINIMIZER BRACKET: DX 0.000868857 9.65397e-05 DU -2.56102 0.00255475 DUDX -5605.18 -272.64 321.04 PRESSURE: 904 -6240.17 204.176 -88.3666 204.176 -5638.11 133.709 -88.3666 133.709 -6034.28 GPRESSURE: 904 -6299.18 210.44 -71.4987 192.611 -5683.04 140.123 -50.0901 140.427 -6072.91 ENERGY: 904 1316.7179 891.8240 327.2166 0.0000 -43205.7609 4749.8879 0.0000 0.0000 0.0000 -35920.1145 0.0000 -35920.1145 -35920.1145 0.0000 -5970.8497 -6018.3739 104270.9078 -5970.8497 -6018.3739 LINE MINIMIZER BRACKET: DX 4.39992e-05 5.25405e-05 DU -0.00536367 0.00791842 DUDX -272.64 -2.08768 321.04 LINE MINIMIZER REDUCING GRADIENT FROM 14496.5 TO 14.4965 PRESSURE: 905 -6300.03 212.796 -75.7676 212.796 -5670.15 129.474 -75.7676 129.474 -6072.18 GPRESSURE: 905 -6304.7 207.957 -84.6958 205.146 -5665.01 132.79 -54.7707 131.044 -6090.27 ENERGY: 905 1319.7708 893.2563 327.2263 0.0000 -43223.6567 4755.0630 0.0000 0.0000 0.0000 -35928.3403 0.0000 -35928.3403 -35928.3403 0.0000 -6014.1173 -6019.9934 104270.9078 -6014.1173 -6019.9934 PRESSURE: 906 -6374.78 222.293 -63.2813 222.293 -5715.35 124.451 -63.2813 124.451 -6124.23 GPRESSURE: 906 -6309.99 205.791 -98.3731 218.078 -5646.68 125.123 -59.7808 121.316 -6107.86 ENERGY: 906 1328.7013 896.4288 327.2683 0.0000 -43241.8491 4760.8398 0.0000 0.0000 0.0000 -35928.6108 0.0000 -35928.6108 -35928.6108 0.0000 -6071.4547 -6021.5115 104270.9078 -6071.4547 -6021.5115 PRESSURE: 907 -6568.77 243.836 -38.5293 243.836 -5844.74 111.796 -38.5293 111.796 -6270.76 GPRESSURE: 907 -6319.61 202.453 -127.002 245.177 -5608.57 108.757 -70.6184 100.79 -6143.65 ENERGY: 907 1364.3130 908.0197 327.4489 0.0000 -43279.1534 4774.3087 0.0000 0.0000 0.0000 -35905.0631 0.0000 -35905.0631 -35905.0631 0.0000 -6228.0897 -6023.9420 104270.9078 -6228.0897 -6023.9420 LINE MINIMIZER BRACKET: DX 0.000840566 0.00168113 DU -0.270518 23.5477 DUDX -5061.21 4427.75 23646.1 PRESSURE: 908 -6338.12 217.763 -69.0854 217.763 -5692.65 126.901 -69.0854 126.901 -6098.21 GPRESSURE: 908 -6307.58 206.765 -91.9378 212.003 -5655.27 128.746 -57.4018 125.902 -6099.64 ENERGY: 908 1323.8059 894.7332 327.2447 0.0000 -43233.3343 4758.0706 0.0000 0.0000 0.0000 -35929.4798 0.0000 -35929.4798 -35929.4798 0.0000 -6042.9923 -6020.8312 104270.9078 -6042.9923 -6020.8312 LINE MINIMIZER BRACKET: DX 0.000448761 0.000391805 DU -1.13951 0.868992 DUDX -5061.21 -3.17919 4427.75 LINE MINIMIZER REDUCING GRADIENT FROM 11295.5 TO 11.2955 PRESSURE: 909 -6349.79 226.384 -83.8896 226.384 -5713.98 145.371 -83.8896 145.371 -6101.33 GPRESSURE: 909 -6306.04 224.299 -86.1508 232.755 -5668.02 140.336 -58.331 146.291 -6084.99 ENERGY: 909 1325.5410 894.1683 327.1529 0.0000 -43246.2636 4762.2435 0.0000 0.0000 0.0000 -35937.1579 0.0000 -35937.1579 -35937.1579 0.0000 -6055.0309 -6019.6801 104270.9078 -6055.0309 -6019.6801 PRESSURE: 910 -6372.8 235.492 -98.6845 235.492 -5745.51 163.86 -98.6845 163.86 -6115.67 GPRESSURE: 910 -6304.37 242.003 -80.3171 253.668 -5680.67 151.954 -59.0789 166.755 -6070.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 1331.6001 894.8452 327.0801 0.0000 -43259.4687 4766.9054 0.0000 0.0000 0.0000 -35939.0379 0.0000 -35939.0379 -35939.0379 0.0000 -6077.9909 -6018.5204 104270.9078 -6077.9909 -6018.5204 PRESSURE: 911 -6452.11 254.959 -128.32 254.959 -5838.88 200.697 -128.32 200.697 -6177.68 GPRESSURE: 911 -6299.89 277.841 -68.6007 295.886 -5705.44 175.296 -60.1348 207.88 -6041.71 ENERGY: 911 1356.7649 899.9397 326.9914 0.0000 -43286.6716 4777.7778 0.0000 0.0000 0.0000 -35925.1978 0.0000 -35925.1978 -35925.1978 0.0000 -6156.2234 -6015.6814 104270.9078 -6156.2234 -6015.6814 LINE MINIMIZER BRACKET: DX 0.000937254 0.00187451 DU -1.88004 13.8401 DUDX -5108.66 1110.54 13695.6 PRESSURE: 912 -6367.85 233.823 -96.0365 233.823 -5739.12 160.566 -96.0365 160.566 -6112.3 GPRESSURE: 912 -6304.66 238.825 -81.347 249.917 -5678.4 149.881 -58.946 163.103 -6073.09 ENERGY: 912 1330.2033 894.6335 327.0916 0.0000 -43257.0931 4766.0382 0.0000 0.0000 0.0000 -35939.1264 0.0000 -35939.1264 -35939.1264 0.0000 -6073.0905 -6018.7179 104270.9078 -6073.0905 -6018.7179 LINE MINIMIZER BRACKET: DX 0.000770259 0.000166994 DU -1.96851 0.0884764 DUDX -5108.66 -0.46239 1110.54 LINE MINIMIZER REDUCING GRADIENT FROM 15209.9 TO 15.2099 PRESSURE: 913 -6312.95 221.189 -79.2091 221.189 -5689.39 154.635 -79.2091 154.635 -6087.2 GPRESSURE: 913 -6290.65 227.256 -62.8503 239.323 -5656.37 149.813 -47.1075 164.781 -6066.89 ENERGY: 913 1325.2114 892.9180 326.7977 0.0000 -43263.4596 4770.4195 0.0000 0.0000 0.0000 -35948.1130 0.0000 -35948.1130 -35948.1130 0.0000 -6029.8443 -6004.6373 104270.9078 -6029.8443 -6004.6373 PRESSURE: 914 -6271.87 208.907 -62.0202 208.907 -5651.96 147.817 -62.0202 147.817 -6075.82 GPRESSURE: 914 -6276.08 215.955 -44.2812 228.914 -5633.2 149.23 -35.113 165.808 -6060.22 ENERGY: 914 1324.4752 892.5798 326.5222 0.0000 -43270.1960 4775.4458 0.0000 0.0000 0.0000 -35951.1728 0.0000 -35951.1728 -35951.1728 0.0000 -5999.8848 -5989.8326 104270.9078 -5999.8848 -5989.8326 PRESSURE: 915 -6231.55 185.598 -26.719 185.598 -5613.73 131.452 -26.719 131.452 -6093.7 GPRESSURE: 915 -6245.48 194.465 -7.06822 208.991 -5583.09 146.796 -10.7662 166.132 -6044.85 ENERGY: 915 1335.8562 896.0415 326.0272 0.0000 -43284.8566 4787.5894 0.0000 0.0000 0.0000 -35939.3423 0.0000 -35939.3423 -35939.3423 0.0000 -5979.6611 -5957.8064 104270.9078 -5979.6611 -5957.8064 LINE MINIMIZER BRACKET: DX 0.000783688 0.00156738 DU -3.05988 11.8305 DUDX -7690.21 -120.485 15287.7 PRESSURE: 916 -6265.36 206.502 -58.5408 206.502 -5645.95 146.363 -58.5408 146.363 -6075.15 GPRESSURE: 916 -6273.14 213.737 -40.5593 226.865 -5628.42 149.075 -32.6953 165.956 -6058.79 ENERGY: 916 1324.8399 892.6776 326.4694 0.0000 -43271.5903 4776.5317 0.0000 0.0000 0.0000 -35951.0717 0.0000 -35951.0717 -35951.0717 0.0000 -5995.4881 -5986.7839 104270.9078 -5995.4881 -5986.7839 LINE MINIMIZER BRACKET: DX 0.000783688 0.000156738 DU -3.05988 0.101114 DUDX -7690.21 -120.485 1402.08 PRESSURE: 917 -6271.19 208.666 -61.6699 208.666 -5651.34 147.677 -61.6699 147.677 -6075.73 GPRESSURE: 917 -6275.78 215.732 -43.906 228.708 -5632.72 149.219 -34.8683 165.827 -6060.08 ENERGY: 917 1324.5040 892.5871 326.5169 0.0000 -43270.3341 4775.5532 0.0000 0.0000 0.0000 -35951.1729 0.0000 -35951.1729 -35951.1729 0.0000 -5999.4186 -5989.5265 104270.9078 -5999.4186 -5989.5265 LINE MINIMIZER BRACKET: DX 1.56738e-05 0.000141064 DU -5.33725e-05 0.101168 DUDX -120.485 31.6196 1402.08 LINE MINIMIZER REDUCING GRADIENT FROM 13453.9 TO 13.4539 PRESSURE: 918 -6281.1 217.126 -61.8332 217.126 -5651.07 165.076 -61.8332 165.076 -6078.47 GPRESSURE: 918 -6271.78 215.827 -55.3171 226.197 -5632.84 159.507 -49.7033 178.273 -6065.04 ENERGY: 918 1324.4998 891.9587 326.5805 0.0000 -43282.8600 4780.8393 0.0000 0.0000 0.0000 -35958.9817 0.0000 -35958.9817 -35958.9817 0.0000 -6003.5486 -5989.8879 104270.9078 -6003.5486 -5989.8879 PRESSURE: 919 -6304.54 226.612 -61.561 226.612 -5662.34 182.447 -61.561 182.447 -6093.97 GPRESSURE: 919 -6267.85 216.478 -66.6964 224.16 -5632.54 169.916 -64.4644 190.738 -6069.71 ENERGY: 919 1329.2319 892.9350 326.6619 0.0000 -43295.7427 4786.7330 0.0000 0.0000 0.0000 -35960.1808 0.0000 -35960.1808 -35960.1808 0.0000 -6020.2838 -5990.0302 104270.9078 -6020.2838 -5990.0302 PRESSURE: 920 -6391.39 248.42 -59.5998 248.42 -5718.63 216.678 -59.5998 216.678 -6162.58 GPRESSURE: 920 -6259.49 219.363 -89.2253 221.438 -5629.74 191.044 -93.6127 215.613 -6077.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 1353.0090 899.6997 326.8774 0.0000 -43322.5322 4800.4983 0.0000 0.0000 0.0000 -35942.4479 0.0000 -35942.4479 -35942.4479 0.0000 -6090.8672 -5988.8722 104270.9078 -6090.8672 -5988.8722 LINE MINIMIZER BRACKET: DX 0.000825899 0.0016518 DU -1.19914 17.733 DUDX -5460.25 2587.55 18947.7 PRESSURE: 921 -6295.55 223.474 -61.7003 223.474 -5657.5 176.893 -61.7003 176.893 -6087.62 GPRESSURE: 921 -6269.09 216.219 -63.0613 224.77 -5632.71 166.572 -59.751 186.746 -6068.25 ENERGY: 921 1327.1997 892.4477 326.6339 0.0000 -43291.5777 4784.7770 0.0000 0.0000 0.0000 -35960.5193 0.0000 -35960.5193 -35960.5193 0.0000 -6013.5589 -5990.0170 104270.9078 -6013.5589 -5990.0170 LINE MINIMIZER BRACKET: DX 0.000561377 0.000264522 DU -1.53764 0.338504 DUDX -5460.25 2.5409 2587.55 LINE MINIMIZER REDUCING GRADIENT FROM 10024.2 TO 10.0242 PRESSURE: 922 -6314.16 210.111 -54.4872 210.111 -5677.45 183.33 -54.4872 183.33 -6091.93 GPRESSURE: 922 -6269.52 207.099 -56.0695 214.303 -5635.93 161.811 -57.2845 182.337 -6073.23 ENERGY: 922 1328.8245 894.1688 326.6557 0.0000 -43305.9969 4789.3415 0.0000 0.0000 0.0000 -35967.0065 0.0000 -35967.0065 -35967.0065 0.0000 -6027.8473 -5992.8910 104270.9078 -6027.8473 -5992.8910 PRESSURE: 923 -6342.69 196.669 -47.2324 196.669 -5706.58 188.794 -47.2324 188.794 -6106.02 GPRESSURE: 923 -6270.03 198.064 -49.1356 203.935 -5639.18 156.615 -54.7173 177.513 -6078.24 ENERGY: 923 1334.7787 897.0243 326.6955 0.0000 -43320.6407 4794.3174 0.0000 0.0000 0.0000 -35967.8247 0.0000 -35967.8247 -35967.8247 0.0000 -6051.7622 -5995.8163 104270.9078 -6051.7622 -5995.8163 PRESSURE: 924 -6429.36 169.753 -32.6203 169.753 -5792.2 196.664 -32.6203 196.664 -6163.64 GPRESSURE: 924 -6271.15 180.563 -35.4303 183.825 -5645.61 145.011 -49.2769 166.651 -6088.37 ENERGY: 924 1359.6787 906.1386 326.8297 0.0000 -43350.6504 4805.5968 0.0000 0.0000 0.0000 -35952.4065 0.0000 -35952.4065 -35952.4065 0.0000 -6128.3997 -6001.7071 104270.9078 -6128.3997 -6001.7071 LINE MINIMIZER BRACKET: DX 0.000928523 0.00185705 DU -0.818282 15.4182 DUDX -3936.64 2166.08 14466.3 PRESSURE: 925 -6331.4 201.457 -49.8192 201.457 -5695.17 186.963 -49.8192 186.963 -6099.86 GPRESSURE: 925 -6269.82 201.266 -51.5983 207.608 -5638.01 158.508 -55.6461 179.271 -6076.43 ENERGY: 925 1332.1669 895.8795 326.6793 0.0000 -43315.4061 4792.5005 0.0000 0.0000 0.0000 -35968.1799 0.0000 -35968.1799 -35968.1799 0.0000 -6042.1435 -5994.7545 104270.9078 -6042.1435 -5994.7545 LINE MINIMIZER BRACKET: DX 0.000598522 0.000330001 DU -1.17342 0.355138 DUDX -3936.64 -5.3513 2166.08 LINE MINIMIZER REDUCING GRADIENT FROM 11782.9 TO 11.7829 PRESSURE: 926 -6304.86 207.001 -63.8164 207.001 -5661.73 174.974 -63.8164 174.974 -6063.92 GPRESSURE: 926 -6264.48 203.411 -56.0548 211.878 -5626.42 154.016 -60.9839 172.796 -6052.38 ENERGY: 926 1329.3837 896.8957 326.6406 0.0000 -43326.1638 4797.3061 0.0000 0.0000 0.0000 -35975.9375 0.0000 -35975.9375 -35975.9375 0.0000 -6010.1710 -5981.0934 104270.9078 -6010.1710 -5981.0934 PRESSURE: 927 -6288.76 212.886 -77.7116 212.886 -5637.85 162.875 -77.7116 162.875 -6038.2 GPRESSURE: 927 -6258.62 205.771 -60.6581 216.318 -5614.25 149.508 -66.3238 166.253 -6027.87 ENERGY: 927 1329.4469 898.8897 326.6137 0.0000 -43337.1715 4802.5785 0.0000 0.0000 0.0000 -35979.6428 0.0000 -35979.6428 -35979.6428 0.0000 -5988.2719 -5966.9111 104270.9078 -5988.2719 -5966.9111 PRESSURE: 928 -6287.99 225.462 -105.109 225.462 -5618.73 137.966 -105.109 137.966 -6017.19 GPRESSURE: 928 -6245.35 211.158 -70.1226 225.778 -5588.17 140.378 -76.8166 152.861 -5977 ENERGY: 928 1338.2524 905.7996 326.5941 0.0000 -43359.9946 4814.6420 0.0000 0.0000 0.0000 -35974.7065 0.0000 -35974.7065 -35974.7065 0.0000 -5974.6354 -5936.8406 104270.9078 -5974.6354 -5936.8406 LINE MINIMIZER BRACKET: DX 0.000828185 0.00165637 DU -3.70522 4.9363 DUDX -6929.08 -2017.78 8057.12 PRESSURE: 929 -6285.26 215.355 -83.252 215.355 -5630.93 157.908 -83.252 157.908 -6030.7 GPRESSURE: 929 -6256.14 206.795 -62.5115 218.173 -5609.19 147.651 -68.4342 163.557 -6017.8 ENERGY: 929 1330.2858 899.9711 326.6060 0.0000 -43341.6920 4804.8457 0.0000 0.0000 0.0000 -35979.9835 0.0000 -35979.9835 -35979.9835 0.0000 -5982.2951 -5961.0433 104270.9078 -5982.2951 -5961.0433 LINE MINIMIZER BRACKET: DX 0.000334354 0.00132202 DU -0.340716 5.27702 DUDX -2017.78 -14.1352 8057.12 PRESSURE: 930 -6284.34 216.339 -85.4572 216.339 -5628.62 155.944 -85.4572 155.944 -6028.18 GPRESSURE: 930 -6255.12 207.205 -63.2678 218.91 -5607.17 146.925 -69.2859 162.498 -6013.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 1330.7474 900.4425 326.6035 0.0000 -43343.4913 4805.7649 0.0000 0.0000 0.0000 -35979.9331 0.0000 -35979.9331 -35979.9331 0.0000 -5980.3826 -5958.6964 104270.9078 -5980.3826 -5958.6964 LINE MINIMIZER BRACKET: DX 0.000334354 0.000132202 DU -0.340716 0.0503896 DUDX -2017.78 -14.1352 781.841 PRESSURE: 931 -6285.16 215.453 -83.472 215.453 -5630.68 157.709 -83.472 157.709 -6030.43 GPRESSURE: 931 -6256.03 206.836 -62.5863 218.246 -5608.99 147.575 -68.5191 163.448 -6017.4 ENERGY: 931 1330.3286 900.0171 326.6058 0.0000 -43341.8716 4804.9370 0.0000 0.0000 0.0000 -35979.9831 0.0000 -35979.9831 -35979.9831 0.0000 -5982.0919 -5960.8089 104270.9078 -5982.0919 -5960.8089 LINE MINIMIZER BRACKET: DX 0.000334354 1.32202e-05 DU -0.340716 0.000392073 DUDX -2017.78 -14.1352 65.3679 PRESSURE: 932 -6285.25 215.371 -83.2864 215.371 -5630.88 157.876 -83.2864 157.876 -6030.65 GPRESSURE: 932 -6256.12 206.802 -62.5225 218.185 -5609.16 147.639 -68.4467 163.539 -6017.73 ENERGY: 932 1330.2926 899.9785 326.6060 0.0000 -43341.7206 4804.8604 0.0000 0.0000 0.0000 -35979.9831 0.0000 -35979.9831 -35979.9831 0.0000 -5982.2602 -5961.0036 104270.9078 -5982.2602 -5961.0036 LINE MINIMIZER BRACKET: DX 0.000334354 2.13358e-06 DU -0.340716 0.000356392 DUDX -2017.78 -14.1352 -1.30803 PRESSURE: 933 -6285.26 215.355 -83.252 215.355 -5630.93 157.908 -83.252 157.908 -6030.7 GPRESSURE: 933 -6256.14 206.795 -62.5115 218.173 -5609.19 147.651 -68.4342 163.557 -6017.8 ENERGY: 933 1330.2858 899.9711 326.6060 0.0000 -43341.6920 4804.8457 0.0000 0.0000 0.0000 -35979.9835 0.0000 -35979.9835 -35979.9835 0.0000 -5982.2951 -5961.0433 104270.9078 -5982.2951 -5961.0433 LINE MINIMIZER REDUCING GRADIENT FROM 15446.3 TO 15.4463 PRESSURE: 934 -6247.3 218.968 -52.5955 218.968 -5607.63 157.035 -52.5955 157.035 -6002.6 GPRESSURE: 934 -6241.9 208.728 -50.2636 218.853 -5608.31 145.15 -55.8589 154.892 -6005.54 ENERGY: 934 1327.4230 900.6378 326.6926 0.0000 -43353.3231 4811.0492 0.0000 0.0000 0.0000 -35987.5204 0.0000 -35987.5204 -35987.5204 0.0000 -5952.5070 -5951.9172 104270.9078 -5952.5070 -5951.9172 PRESSURE: 935 -6224.09 222.623 -21.6205 222.623 -5597.67 155.539 -21.6205 155.539 -5988.55 GPRESSURE: 935 -6227.28 210.815 -37.68 219.654 -5606.86 142.458 -42.7265 146.009 -5993.18 ENERGY: 935 1329.9272 902.7255 326.7942 0.0000 -43365.2892 4817.9258 0.0000 0.0000 0.0000 -35987.9165 0.0000 -35987.9165 -35987.9165 0.0000 -5936.7711 -5942.4390 104270.9078 -5936.7711 -5942.4390 PRESSURE: 936 -6221.29 229.946 40.9784 229.946 -5617.35 150.251 40.9784 150.251 -6001.59 GPRESSURE: 936 -6196.15 215.84 -11.6271 222.034 -5601.77 136.513 -14.9097 127.568 -5966.85 ENERGY: 936 1351.1532 911.1816 327.0431 0.0000 -43390.1981 4833.9053 0.0000 0.0000 0.0000 -35966.9150 0.0000 -35966.9150 -35966.9150 0.0000 -5946.7468 -5921.5887 104270.9078 -5946.7468 -5921.5887 LINE MINIMIZER BRACKET: DX 0.000717499 0.001435 DU -0.39608 21.0014 DUDX -5529.67 4473.72 24910.7 PRESSURE: 937 -6232.63 220.991 -35.4514 220.991 -5600.45 156.28 -35.4514 156.28 -5993.09 GPRESSURE: 937 -6233.87 209.859 -43.3298 219.274 -5607.57 143.672 -48.6484 149.98 -5998.72 ENERGY: 937 1328.1488 901.6206 326.7471 0.0000 -43359.9238 4814.7790 0.0000 0.0000 0.0000 -35988.6283 0.0000 -35988.6283 -35988.6283 0.0000 -5942.0572 -5946.7205 104270.9078 -5942.0572 -5946.7205 LINE MINIMIZER BRACKET: DX 0.000398155 0.000319344 DU -1.10786 0.711784 DUDX -5529.67 8.10188 4473.72 LINE MINIMIZER REDUCING GRADIENT FROM 9466.66 TO 9.46666 PRESSURE: 938 -6233.98 221.798 -47.9464 221.798 -5596.79 152.057 -47.9464 152.057 -5985.09 GPRESSURE: 938 -6234.68 211.047 -59.9309 222.002 -5597.91 138.03 -60.1096 147.359 -5980.32 ENERGY: 938 1328.3041 901.2009 326.8407 0.0000 -43370.6258 4819.1974 0.0000 0.0000 0.0000 -35995.0827 0.0000 -35995.0827 -35995.0827 0.0000 -5938.6181 -5937.6370 104270.9078 -5938.6181 -5937.6370 PRESSURE: 939 -6244.86 222.779 -60.2945 222.779 -5601.4 148.024 -60.2945 148.024 -5985.29 GPRESSURE: 939 -6235.42 212.269 -76.6102 224.77 -5587.94 132.601 -71.511 144.817 -5961.38 ENERGY: 939 1331.3667 901.8382 326.9489 0.0000 -43381.5227 4824.0031 0.0000 0.0000 0.0000 -35997.3658 0.0000 -35997.3658 -35997.3658 0.0000 -5943.8487 -5928.2476 104270.9078 -5943.8487 -5928.2476 PRESSURE: 940 -6294.87 224.914 -84.7045 224.914 -5635.53 140.267 -84.7045 140.267 -6009.82 GPRESSURE: 940 -6236.33 214.811 -110.292 230.447 -5567.17 122.345 -94.2197 139.928 -5921.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 1346.1596 906.2740 327.2093 0.0000 -43403.9083 4834.8726 0.0000 0.0000 0.0000 -35989.3928 0.0000 -35989.3928 -35989.3928 0.0000 -5980.0751 -5908.2612 104270.9078 -5980.0751 -5908.2612 LINE MINIMIZER BRACKET: DX 0.000901888 0.00180378 DU -2.28311 7.97302 DUDX -4843.26 -220.843 9077.02 PRESSURE: 941 -6248.16 222.992 -62.7631 222.992 -5603.35 147.232 -62.7631 147.232 -5986.34 GPRESSURE: 941 -6235.55 212.521 -79.9699 225.332 -5585.94 131.537 -73.7974 144.314 -5957.54 ENERGY: 941 1332.3266 902.0922 326.9723 0.0000 -43383.7294 4825.0128 0.0000 0.0000 0.0000 -35997.3256 0.0000 -35997.3256 -35997.3256 0.0000 -5945.9475 -5926.3445 104270.9078 -5945.9475 -5926.3445 LINE MINIMIZER BRACKET: DX 0.000901888 0.000180378 DU -2.28311 0.0402394 DUDX -4843.26 -220.843 704.765 PRESSURE: 942 -6245.63 222.832 -60.9058 222.832 -5601.86 147.825 -60.9058 147.825 -5985.52 GPRESSURE: 942 -6235.45 212.332 -77.4425 224.911 -5587.45 132.335 -72.0769 144.689 -5960.43 ENERGY: 942 1331.5947 901.8974 326.9546 0.0000 -43382.0707 4824.2527 0.0000 0.0000 0.0000 -35997.3713 0.0000 -35997.3713 -35997.3713 0.0000 -5944.3378 -5927.7750 104270.9078 -5944.3378 -5927.7750 LINE MINIMIZER BRACKET: DX 4.48667e-05 0.000135511 DU -0.00543815 0.0456775 DUDX -220.843 9.33492 704.765 LINE MINIMIZER REDUCING GRADIENT FROM 12403.9 TO 12.4039 PRESSURE: 943 -6242.07 240.016 -54.575 240.016 -5600.53 132.121 -54.575 132.121 -5984.82 GPRESSURE: 943 -6219.46 228.874 -70.0247 242.389 -5590.97 129.325 -58.8948 139.685 -5959.56 ENERGY: 943 1330.9753 901.2528 326.8927 0.0000 -43392.4913 4828.9403 0.0000 0.0000 0.0000 -36004.4301 0.0000 -36004.4301 -36004.4301 0.0000 -5942.4746 -5923.3283 104270.9078 -5942.4746 -5923.3283 PRESSURE: 944 -6249.53 257.219 -48.4391 257.219 -5609.66 115.935 -48.4391 115.935 -5994.1 GPRESSURE: 944 -6202.9 245.438 -62.8538 259.863 -5594.07 126.253 -45.8906 134.587 -5957.68 ENERGY: 944 1333.8011 901.6852 326.8443 0.0000 -43403.1763 4834.1434 0.0000 0.0000 0.0000 -36006.7023 0.0000 -36006.7023 -36006.7023 0.0000 -5951.0960 -5918.2197 104270.9078 -5951.0960 -5918.2197 PRESSURE: 945 -6297.64 290.988 -36.8095 290.988 -5658.88 81.8989 -36.8095 81.8989 -6042.2 GPRESSURE: 945 -6167.91 278.546 -49.1678 294.72 -5598.65 120.024 -20.3336 124.215 -5950.39 ENERGY: 945 1350.0483 905.7807 326.7879 0.0000 -43425.3617 4846.2330 0.0000 0.0000 0.0000 -35996.5118 0.0000 -35996.5118 -35996.5118 0.0000 -5999.5747 -5905.6511 104270.9078 -5999.5747 -5905.6511 LINE MINIMIZER BRACKET: DX 0.00075999 0.00151998 DU -2.27219 10.1905 DUDX -6163.32 189.442 13335.3 PRESSURE: 946 -6248.28 255.503 -49.0393 255.503 -5608.28 117.579 -49.0393 117.579 -5992.71 GPRESSURE: 946 -6204.58 243.781 -63.5561 258.117 -5593.79 126.565 -47.179 135.102 -5957.9 ENERGY: 946 1333.3619 901.5935 326.8485 0.0000 -43402.0943 4833.5990 0.0000 0.0000 0.0000 -36006.6914 0.0000 -36006.6914 -36006.6914 0.0000 -5949.7566 -5918.7561 104270.9078 -5949.7566 -5918.7561 LINE MINIMIZER BRACKET: DX 7.5999e-05 0.00151998 DU -0.0109221 10.1905 DUDX -451.612 189.442 13335.3 PRESSURE: 947 -6249.16 256.73 -48.6049 256.73 -5609.26 116.401 -48.6049 116.401 -5993.68 GPRESSURE: 947 -6203.37 244.966 -63.0485 259.366 -5593.99 126.34 -46.2518 134.731 -5957.74 ENERGY: 947 1333.6727 901.6580 326.8455 0.0000 -43402.8672 4833.9881 0.0000 0.0000 0.0000 -36006.7029 0.0000 -36006.7029 -36006.7029 0.0000 -5950.6989 -5918.3674 104270.9078 -5950.6989 -5918.3674 LINE MINIMIZER BRACKET: DX 5.43914e-05 2.16076e-05 DU -0.0115564 0.000634283 DUDX -451.612 7.05471 189.442 LINE MINIMIZER REDUCING GRADIENT FROM 11235.6 TO 11.2356 PRESSURE: 948 -6229.72 259.386 -54.1289 259.386 -5574.64 129.56 -54.1289 129.56 -5970.86 GPRESSURE: 948 -6193.93 256.13 -64.6983 268.601 -5569.17 132.832 -45.6014 140.019 -5949.37 ENERGY: 948 1331.4917 900.1293 326.8372 0.0000 -43410.0752 4838.3733 0.0000 0.0000 0.0000 -36013.2437 0.0000 -36013.2437 -36013.2437 0.0000 -5925.0758 -5904.1543 104270.9078 -5925.0758 -5904.1543 PRESSURE: 949 -6221.17 262.036 -59.3362 262.036 -5549.24 142.601 -59.3362 142.601 -5957.44 GPRESSURE: 949 -6184.57 267.348 -66.0728 277.912 -5544.03 139.596 -44.748 145.496 -5940.25 ENERGY: 949 1332.7303 899.6610 326.8407 0.0000 -43417.5030 4843.2332 0.0000 0.0000 0.0000 -36015.0378 0.0000 -36015.0378 -36015.0378 0.0000 -5909.2844 -5889.6181 104270.9078 -5909.2844 -5889.6181 PRESSURE: 950 -6236.47 266.974 -68.8564 266.974 -5525.94 167.914 -68.8564 167.914 -5958.41 GPRESSURE: 950 -6165.67 290.149 -67.9643 296.925 -5492.7 153.824 -42.3841 156.887 -5919.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 1345.4930 901.9107 326.8847 0.0000 -43433.0200 4854.4847 0.0000 0.0000 0.0000 -36004.2469 0.0000 -36004.2469 -36004.2469 0.0000 -5906.9396 -5859.2410 104270.9078 -5906.9396 -5859.2410 LINE MINIMIZER BRACKET: DX 0.000792146 0.00158429 DU -1.7941 10.7909 DUDX -5261.84 742.316 12928.9 PRESSURE: 951 -6221.67 261.711 -58.7139 261.711 -5551.88 140.994 -58.7139 140.994 -5958.58 GPRESSURE: 951 -6185.75 265.958 -65.9217 276.756 -5547.15 138.74 -44.8687 144.803 -5941.41 ENERGY: 951 1332.3925 899.6614 326.8396 0.0000 -43416.5755 4842.6069 0.0000 0.0000 0.0000 -36015.0753 0.0000 -36015.0753 -36015.0753 0.0000 -5910.7094 -5891.4385 104270.9078 -5910.7094 -5891.4385 LINE MINIMIZER BRACKET: DX 0.000694376 9.77699e-05 DU -1.83155 0.0374449 DUDX -5261.84 -1.11267 742.316 LINE MINIMIZER REDUCING GRADIENT FROM 10666 TO 10.666 PRESSURE: 952 -6191.58 267.438 -71.0033 267.438 -5550.68 146.431 -71.0033 146.431 -5941.75 GPRESSURE: 952 -6167.64 268.433 -77.641 280.426 -5540.45 140.25 -51.4149 150.143 -5923.23 ENERGY: 952 1331.4653 898.7987 326.8410 0.0000 -43425.0680 4846.6262 0.0000 0.0000 0.0000 -36021.3368 0.0000 -36021.3368 -36021.3368 0.0000 -5894.6713 -5877.1058 104270.9078 -5894.6713 -5877.1058 PRESSURE: 953 -6171.29 273.752 -82.8979 273.752 -5558.86 151.519 -82.8979 151.519 -5933.51 GPRESSURE: 953 -6149.04 271.222 -89.1826 284.428 -5533.64 141.881 -57.6789 155.606 -5904.28 ENERGY: 953 1333.7520 898.8513 326.8545 0.0000 -43433.7344 4851.0952 0.0000 0.0000 0.0000 -36023.1815 0.0000 -36023.1815 -36023.1815 0.0000 -5887.8881 -5862.3240 104270.9078 -5887.8881 -5862.3240 PRESSURE: 954 -6159.78 287.691 -105.297 287.691 -5602.92 160.563 -105.297 160.563 -5942.45 GPRESSURE: 954 -6109.94 277.765 -111.423 293.435 -5519.35 145.654 -69.0658 167.042 -5863.74 ENERGY: 954 1347.8979 901.7087 326.9176 0.0000 -43451.5552 4861.4675 0.0000 0.0000 0.0000 -36013.5635 0.0000 -36013.5635 -36013.5635 0.0000 -5901.7158 -5831.0096 104270.9078 -5901.7158 -5831.0096 LINE MINIMIZER BRACKET: DX 0.000795017 0.00159003 DU -1.84468 9.618 DUDX -5098.26 466.265 11656.1 PRESSURE: 955 -6172.87 273.093 -81.7268 273.093 -5557.63 151.039 -81.7268 151.039 -5933.94 GPRESSURE: 955 -6150.92 270.925 -88.0386 284.007 -5534.33 141.724 -57.0655 155.066 -5906.2 ENERGY: 955 1333.3793 898.8048 326.8526 0.0000 -43432.8592 4850.6275 0.0000 0.0000 0.0000 -36023.1950 0.0000 -36023.1950 -36023.1950 0.0000 -5888.1479 -5863.8207 104270.9078 -5888.1479 -5863.8207 LINE MINIMIZER BRACKET: DX 0.000715515 7.95017e-05 DU -1.8582 0.0135206 DUDX -5098.26 -90.529 466.265 PRESSURE: 956 -6172.59 273.205 -81.9315 273.205 -5557.83 151.121 -81.9315 151.121 -5933.86 GPRESSURE: 956 -6150.6 270.973 -88.2384 284.078 -5534.21 141.75 -57.1727 155.158 -5905.87 ENERGY: 956 1333.4418 898.8122 326.8529 0.0000 -43433.0108 4850.7084 0.0000 0.0000 0.0000 -36023.1955 0.0000 -36023.1955 -36023.1955 0.0000 -5888.0949 -5863.5600 104270.9078 -5888.0949 -5863.5600 LINE MINIMIZER BRACKET: DX 1.38091e-05 6.56926e-05 DU -0.000549255 0.0140699 DUDX -90.529 6.17372 466.265 LINE MINIMIZER REDUCING GRADIENT FROM 11979.2 TO 11.9792 PRESSURE: 957 -6176.77 268.803 -78.3783 268.803 -5546.88 149.082 -78.3783 149.082 -5934.63 GPRESSURE: 957 -6142.08 264.505 -90.2257 277.638 -5514.3 143.412 -58.3516 163.039 -5899.98 ENERGY: 957 1333.1262 899.0926 326.9395 0.0000 -43444.2465 4855.0869 0.0000 0.0000 0.0000 -36030.0012 0.0000 -36030.0012 -36030.0012 0.0000 -5886.0937 -5852.1184 104270.9078 -5886.0937 -5852.1184 PRESSURE: 958 -6191.72 264.658 -74.582 264.658 -5545.4 147.088 -74.582 147.088 -5945.18 GPRESSURE: 958 -6133.2 258.353 -91.9115 271.464 -5493.6 145.225 -59.2634 171.129 -5893.41 ENERGY: 958 1335.5389 900.3995 327.0417 0.0000 -43455.6659 4859.9358 0.0000 0.0000 0.0000 -36032.7501 0.0000 -36032.7501 -36032.7501 0.0000 -5894.1007 -5840.0722 104270.9078 -5894.1007 -5840.0722 PRESSURE: 959 -6253.92 256.684 -66.0566 256.684 -5570.41 143 -66.0566 143 -5994.88 GPRESSURE: 959 -6114.09 247.011 -94.0432 259.92 -5449.43 149.311 -59.9493 187.971 -5877.51 ENERGY: 959 1348.7159 906.0974 327.2917 0.0000 -43479.0091 4871.1382 0.0000 0.0000 0.0000 -36025.7660 0.0000 -36025.7660 -36025.7660 0.0000 -5939.7355 -5813.6756 104270.9078 -5939.7355 -5813.6756 LINE MINIMIZER BRACKET: DX 0.000736301 0.0014726 DU -2.74883 6.98406 DUDX -6498.17 -941.349 10489.9 PRESSURE: 960 -6196 263.844 -73.7939 263.844 -5546.23 146.686 -73.7939 146.686 -5948.44 GPRESSURE: 960 -6131.38 257.154 -92.2089 270.254 -5489.36 145.603 -59.4105 172.771 -5892 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 1336.3520 900.7842 327.0639 0.0000 -43457.9705 4860.9639 0.0000 0.0000 0.0000 -36032.8065 0.0000 -36032.8065 -36032.8065 0.0000 -5896.8926 -5837.5784 104270.9078 -5896.8926 -5837.5784 LINE MINIMIZER BRACKET: DX 0.00014726 0.00132534 DU -0.0564638 7.04052 DUDX -941.349 181.198 10489.9 PRESSURE: 961 -6195.29 263.973 -73.9219 263.973 -5546.08 146.751 -73.9219 146.751 -5947.89 GPRESSURE: 961 -6131.68 257.344 -92.1634 270.447 -5490.04 145.542 -59.3888 172.507 -5892.23 ENERGY: 961 1336.2140 900.7197 327.0603 0.0000 -43457.6007 4860.7976 0.0000 0.0000 0.0000 -36032.8090 0.0000 -36032.8090 -36032.8090 0.0000 -5896.4199 -5837.9823 104270.9078 -5896.4199 -5837.9823 LINE MINIMIZER BRACKET: DX 0.000123631 2.36291e-05 DU -0.0589392 0.00247536 DUDX -941.349 0.812118 181.198 LINE MINIMIZER REDUCING GRADIENT FROM 10883.2 TO 10.8832 PRESSURE: 962 -6152.49 270.558 -77.6394 270.558 -5523.34 159.149 -77.6394 159.149 -5916.74 GPRESSURE: 962 -6115.81 269.31 -85.0584 275.315 -5494.35 147.753 -59.1949 172.892 -5893.04 ENERGY: 962 1333.6830 901.2703 327.1745 0.0000 -43465.5661 4864.8310 0.0000 0.0000 0.0000 -36038.6073 0.0000 -36038.6073 -36038.6073 0.0000 -5864.1883 -5834.3987 104270.9078 -5864.1883 -5834.3987 PRESSURE: 963 -6120.35 277.667 -80.7135 277.667 -5509.72 170.984 -80.7135 170.984 -5895 GPRESSURE: 963 -6100.04 281.671 -77.5912 280.523 -5498.29 149.926 -58.6972 173.237 -5893.58 ENERGY: 963 1334.8200 902.8721 327.3037 0.0000 -43473.6920 4869.2758 0.0000 0.0000 0.0000 -36039.4204 0.0000 -36039.4204 -36039.4204 0.0000 -5841.6905 -5830.6383 104270.9078 -5841.6905 -5830.6383 PRESSURE: 964 -6088.1 293.207 -84.8601 293.207 -5509.35 192.807 -84.8601 192.807 -5879.51 GPRESSURE: 964 -6068.64 307.668 -61.4076 292.074 -5504.58 154.264 -56.6653 173.916 -5893.69 ENERGY: 964 1348.1246 909.2345 327.6060 0.0000 -43490.4182 4879.4797 0.0000 0.0000 0.0000 -36025.9733 0.0000 -36025.9733 -36025.9733 0.0000 -5825.6522 -5822.3036 104270.9078 -5825.6522 -5822.3036 LINE MINIMIZER BRACKET: DX 0.000762242 0.00152448 DU -0.813104 13.4471 DUDX -4347.94 2212.22 15475 PRESSURE: 965 -6130 275.196 -79.7597 275.196 -5513.29 167.047 -79.7597 167.047 -5901.29 GPRESSURE: 965 -6105.35 277.439 -80.1644 278.708 -5496.99 149.184 -58.9105 173.113 -5893.44 ENERGY: 965 1334.0265 902.2142 327.2584 0.0000 -43470.9321 4867.7292 0.0000 0.0000 0.0000 -36039.7038 0.0000 -36039.7038 -36039.7038 0.0000 -5848.1913 -5831.9266 104270.9078 -5848.1913 -5831.9266 LINE MINIMIZER BRACKET: DX 0.000505109 0.000257132 DU -1.09651 0.283407 DUDX -4347.94 -4.55365 2212.22 LINE MINIMIZER REDUCING GRADIENT FROM 9578.02 TO 9.57802 PRESSURE: 966 -6118.29 276.987 -71.0176 276.987 -5480.31 167.802 -71.0176 167.802 -5874.38 GPRESSURE: 966 -6111.97 272.606 -70.6101 272.486 -5487.98 155.282 -54.232 168.535 -5891.08 ENERGY: 966 1331.8830 902.8987 327.2025 0.0000 -43478.8361 4871.0118 0.0000 0.0000 0.0000 -36045.8400 0.0000 -36045.8400 -36045.8400 0.0000 -5824.3312 -5830.3437 104270.9078 -5824.3312 -5830.3437 PRESSURE: 967 -6114.92 278.779 -62.1432 278.779 -5454.66 168.504 -62.1432 168.504 -5855.64 GPRESSURE: 967 -6118.23 267.774 -60.9565 266.212 -5478.31 161.498 -49.4424 164.143 -5888.4 ENERGY: 967 1331.7301 904.3191 327.1551 0.0000 -43486.8616 4874.6301 0.0000 0.0000 0.0000 -36049.0272 0.0000 -36049.0272 -36049.0272 0.0000 -5808.4071 -5828.3131 104270.9078 -5808.4071 -5828.3131 PRESSURE: 968 -6133.01 282.063 -43.8654 282.063 -5425.08 169.701 -43.8654 169.701 -5842.15 GPRESSURE: 968 -6129.39 258.022 -41.1567 253.432 -5456.79 174.416 -39.362 156.053 -5881.62 ENERGY: 968 1337.3660 909.3658 327.0856 0.0000 -43503.2576 4882.9360 0.0000 0.0000 0.0000 -36046.5040 0.0000 -36046.5040 -36046.5040 0.0000 -5800.0792 -5822.6029 104270.9078 -5800.0792 -5822.6029 LINE MINIMIZER BRACKET: DX 0.000794735 0.00158947 DU -3.18724 2.52318 DUDX -5861.14 -2143.69 5339.43 PRESSURE: 969 -6116.69 279.784 -56.9694 279.784 -5443.2 168.909 -56.9694 168.909 -5848.47 GPRESSURE: 969 -6121.59 264.994 -55.342 262.583 -5472.43 165.164 -46.6218 161.744 -5886.63 ENERGY: 969 1332.5387 905.4678 327.1317 0.0000 -43491.5188 4876.8666 0.0000 0.0000 0.0000 -36049.5141 0.0000 -36049.5141 -36049.5141 0.0000 -5802.7876 -5826.8835 104270.9078 -5802.7876 -5826.8835 LINE MINIMIZER BRACKET: DX 0.000456609 0.00113286 DU -0.486841 3.01002 DUDX -2143.69 -3.10713 5339.43 LINE MINIMIZER REDUCING GRADIENT FROM 12210.4 TO 12.2104 PRESSURE: 970 -6150.43 278.233 -52.4722 278.233 -5465.42 152.521 -52.4722 152.521 -5865.7 GPRESSURE: 970 -6131.3 273.642 -49.8034 272.908 -5468.22 167.7 -41.4514 154.245 -5877.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 1333.8132 906.9368 327.2158 0.0000 -43505.0813 4881.3433 0.0000 0.0000 0.0000 -36055.7722 0.0000 -36055.7722 -36055.7722 0.0000 -5827.1803 -5825.5720 104270.9078 -5827.1803 -5825.5720 PRESSURE: 971 -6194.82 276.672 -47.7151 276.672 -5497.29 135.785 -47.7151 135.785 -5892.99 GPRESSURE: 971 -6140.61 282.343 -43.9933 283.283 -5463.2 170.168 -36.0024 146.756 -5867.27 ENERGY: 971 1338.2195 909.3622 327.3095 0.0000 -43518.7981 4886.2772 0.0000 0.0000 0.0000 -36057.6297 0.0000 -36057.6297 -36057.6297 0.0000 -5861.7005 -5823.6936 104270.9078 -5861.7005 -5823.6936 PRESSURE: 972 -6315.61 273.172 -37.391 273.172 -5589.71 100.924 -37.391 100.924 -5977.53 GPRESSURE: 972 -6157.83 299.732 -31.4689 304.056 -5450.44 174.828 -24.1827 131.736 -5845.69 ENERGY: 972 1356.6095 917.0744 327.5250 0.0000 -43546.7125 4897.6122 0.0000 0.0000 0.0000 -36047.8913 0.0000 -36047.8913 -36047.8913 0.0000 -5960.9505 -5817.9841 104270.9078 -5960.9505 -5817.9841 LINE MINIMIZER BRACKET: DX 0.000690631 0.00138126 DU -1.85754 9.73848 DUDX -5886.56 518.413 13652.5 PRESSURE: 973 -6189.9 276.826 -48.1991 276.826 -5493.66 137.478 -48.1991 137.478 -5889.81 GPRESSURE: 973 -6139.7 281.467 -44.5833 282.239 -5463.73 169.927 -36.5562 147.506 -5868.29 ENERGY: 973 1337.6368 909.0767 327.2997 0.0000 -43517.4186 4885.7626 0.0000 0.0000 0.0000 -36057.6429 0.0000 -36057.6429 -36057.6429 0.0000 -5857.7907 -5823.9055 104270.9078 -5857.7907 -5823.9055 LINE MINIMIZER BRACKET: DX 0.000621568 6.90631e-05 DU -1.87068 0.0131486 DUDX -5886.56 -126.333 518.413 PRESSURE: 974 -6190.87 276.795 -48.1018 276.795 -5494.38 137.143 -48.1018 137.143 -5890.44 GPRESSURE: 974 -6139.88 281.641 -44.4647 282.446 -5463.62 169.977 -36.4445 147.359 -5868.09 ENERGY: 974 1337.7505 909.1329 327.3016 0.0000 -43517.6937 4885.8648 0.0000 0.0000 0.0000 -36057.6439 0.0000 -36057.6439 -36057.6439 0.0000 -5858.5628 -5823.8642 104270.9078 -5858.5628 -5823.8642 LINE MINIMIZER BRACKET: DX 1.3774e-05 5.52892e-05 DU -0.00100084 0.0141495 DUDX -126.333 2.18274 518.413 LINE MINIMIZER REDUCING GRADIENT FROM 9471.2 TO 9.4712 PRESSURE: 975 -6159.38 273.955 -40.2581 273.955 -5476.89 144.748 -40.2581 144.748 -5883.55 GPRESSURE: 975 -6132.19 278.946 -30.331 277.16 -5458.92 175.61 -31.7098 147.661 -5873.58 ENERGY: 975 1336.1253 909.1172 327.3448 0.0000 -43524.8749 4889.1582 0.0000 0.0000 0.0000 -36063.1294 0.0000 -36063.1294 -36063.1294 0.0000 -5839.9386 -5821.5635 104270.9078 -5839.9386 -5821.5635 PRESSURE: 976 -6136.16 270.912 -32.4364 270.912 -5467.06 152.197 -32.4364 152.197 -5885.14 GPRESSURE: 976 -6124.22 276.062 -16.1682 271.653 -5454.01 181.25 -26.8883 148.035 -5878.75 ENERGY: 976 1337.2449 909.8876 327.3974 0.0000 -43532.2041 4892.7874 0.0000 0.0000 0.0000 -36064.8869 0.0000 -36064.8869 -36064.8869 0.0000 -5829.4563 -5818.9942 104270.9078 -5829.4563 -5818.9942 PRESSURE: 977 -6114.51 263.849 -16.7653 263.849 -5469.89 166.339 -16.7653 166.339 -5913.64 GPRESSURE: 977 -6107.27 269.474 12.3511 259.76 -5443.06 192.502 -16.8667 148.953 -5888.02 ENERGY: 977 1347.7288 913.7868 327.5309 0.0000 -43547.2953 4901.1191 0.0000 0.0000 0.0000 -36057.1296 0.0000 -36057.1296 -36057.1296 0.0000 -5832.6831 -5812.7829 104270.9078 -5832.6831 -5812.7829 LINE MINIMIZER BRACKET: DX 0.000775872 0.00155174 DU -1.75743 7.75723 DUDX -4672.25 142.281 9864.19 PRESSURE: 978 -6138.1 271.231 -33.2133 271.231 -5467.7 151.458 -33.2133 151.458 -5884.59 GPRESSURE: 978 -6125.02 276.364 -17.5816 272.218 -5454.5 180.682 -27.3701 147.991 -5878.24 ENERGY: 978 1337.0094 909.7752 327.3917 0.0000 -43531.4627 4892.4089 0.0000 0.0000 0.0000 -36064.8775 0.0000 -36064.8775 -36064.8775 0.0000 -5830.1308 -5819.2561 104270.9078 -5830.1308 -5819.2561 LINE MINIMIZER BRACKET: DX 7.75872e-05 0.00155174 DU -0.00939592 7.75723 DUDX -340.182 142.281 9864.19 PRESSURE: 979 -6136.68 270.999 -32.6475 270.999 -5467.23 151.997 -32.6475 151.997 -5884.99 GPRESSURE: 979 -6124.44 276.144 -16.5516 271.806 -5454.14 181.096 -27.0197 148.023 -5878.62 ENERGY: 979 1337.1786 909.8564 327.3959 0.0000 -43532.0039 4892.6848 0.0000 0.0000 0.0000 -36064.8882 0.0000 -36064.8882 -36064.8882 0.0000 -5829.6312 -5819.0658 104270.9078 -5829.6312 -5819.0658 LINE MINIMIZER BRACKET: DX 5.66306e-05 2.09566e-05 DU -0.010698 0.00130206 DUDX -340.182 11.9412 142.281 PRESSURE: 980 -6136.81 271.022 -32.7047 271.022 -5467.27 151.943 -32.7047 151.943 -5884.94 GPRESSURE: 980 -6124.49 276.166 -16.6552 271.847 -5454.18 181.054 -27.0551 148.019 -5878.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 1337.1610 909.8481 327.3955 0.0000 -43531.9490 4892.6572 0.0000 0.0000 0.0000 -36064.8873 0.0000 -36064.8873 -36064.8873 0.0000 -5829.6760 -5819.0817 104270.9078 -5829.6760 -5819.0817 LINE MINIMIZER BRACKET: DX 5.66306e-06 2.09566e-05 DU -0.000879483 0.00130206 DUDX -23.2758 11.9412 142.281 PRESSURE: 981 -6136.69 271.001 -32.6527 271.001 -5467.23 151.991 -32.6527 151.991 -5884.98 GPRESSURE: 981 -6124.45 276.146 -16.5614 271.81 -5454.15 181.091 -27.0226 148.021 -5878.61 ENERGY: 981 1337.1768 909.8556 327.3958 0.0000 -43531.9984 4892.6821 0.0000 0.0000 0.0000 -36064.8881 0.0000 -36064.8881 -36064.8881 0.0000 -5829.6358 -5819.0675 104270.9078 -5829.6358 -5819.0675 LINE MINIMIZER BRACKET: DX 5.66306e-07 2.09566e-05 DU -5.0155e-05 0.00130206 DUDX 8.41998 11.9412 142.281 PRESSURE: 982 -6136.68 270.999 -32.6475 270.999 -5467.23 151.997 -32.6475 151.997 -5884.99 GPRESSURE: 982 -6124.44 276.144 -16.5516 271.806 -5454.14 181.096 -27.0197 148.023 -5878.62 ENERGY: 982 1337.1786 909.8564 327.3959 0.0000 -43532.0039 4892.6848 0.0000 0.0000 0.0000 -36064.8882 0.0000 -36064.8882 -36064.8882 0.0000 -5829.6312 -5819.0658 104270.9078 -5829.6312 -5819.0658 LINE MINIMIZER REDUCING GRADIENT FROM 11319.2 TO 11.3192 PRESSURE: 983 -6115.91 265.379 -33.1925 265.379 -5431.98 149.856 -33.1925 149.856 -5850.11 GPRESSURE: 983 -6121.1 264.148 -22.836 264.702 -5434.65 173.507 -36.0035 144.688 -5863.36 ENERGY: 983 1334.6312 908.3133 327.3935 0.0000 -43537.9952 4896.5604 0.0000 0.0000 0.0000 -36071.0970 0.0000 -36071.0970 -36071.0970 0.0000 -5799.3340 -5806.3693 104270.9078 -5799.3340 -5806.3693 PRESSURE: 984 -6104.61 259.717 -33.4501 259.717 -5405.58 147.551 -33.4501 147.551 -5824.44 GPRESSURE: 984 -6117.15 252.111 -28.9623 257.554 -5414.64 166.001 -44.853 141.498 -5847.63 ENERGY: 984 1334.3490 907.5557 327.4022 0.0000 -43544.1745 4900.8245 0.0000 0.0000 0.0000 -36074.0431 0.0000 -36074.0431 -36074.0431 0.0000 -5778.2114 -5793.1409 104270.9078 -5778.2114 -5793.1409 PRESSURE: 985 -6110.06 248.142 -33.0775 248.142 -5378.56 142.07 -33.0775 142.07 -5800.69 GPRESSURE: 985 -6106.81 227.891 -40.7231 243.153 -5372.4 151.116 -62.1154 135.394 -5814.75 ENERGY: 985 1340.6176 908.3945 327.4532 0.0000 -43557.0685 4910.6096 0.0000 0.0000 0.0000 -36069.9936 0.0000 -36069.9936 -36069.9936 0.0000 -5763.1026 -5764.6534 104270.9078 -5763.1026 -5764.6534 LINE MINIMIZER BRACKET: DX 0.000693571 0.00138714 DU -2.94615 4.0495 DUDX -6615.5 -1880.45 7757.75 PRESSURE: 986 -6102.74 257.494 -33.4737 257.494 -5397.62 146.556 -33.4737 146.556 -5816.9 GPRESSURE: 986 -6115.39 247.396 -31.3222 254.759 -5406.63 163.05 -48.2849 140.248 -5841.35 ENERGY: 986 1334.8572 907.4729 327.4087 0.0000 -43546.6455 4902.6058 0.0000 0.0000 0.0000 -36074.3009 0.0000 -36074.3009 -36074.3009 0.0000 -5772.4183 -5787.7919 104270.9078 -5772.4183 -5787.7919 LINE MINIMIZER BRACKET: DX 0.000271728 0.00111541 DU -0.257829 4.30733 DUDX -1880.45 -12.8794 7757.75 PRESSURE: 987 -6102.4 256.572 -33.4708 256.572 -5394.74 146.15 -33.4708 146.15 -5814.21 GPRESSURE: 987 -6114.65 245.452 -32.2845 253.604 -5403.33 161.856 -49.687 139.757 -5838.74 ENERGY: 987 1335.1669 907.4738 327.4118 0.0000 -43547.6693 4903.3556 0.0000 0.0000 0.0000 -36074.2612 0.0000 -36074.2612 -36074.2612 0.0000 -5770.4495 -5785.5731 104270.9078 -5770.4495 -5785.5731 LINE MINIMIZER BRACKET: DX 0.000271728 0.000111541 DU -0.257829 0.0397271 DUDX -1880.45 -12.8794 756.191 PRESSURE: 988 -6102.7 257.402 -33.473 257.402 -5397.32 146.514 -33.473 146.514 -5816.62 GPRESSURE: 988 -6115.32 247.202 -31.4178 254.643 -5406.3 162.929 -48.4244 140.198 -5841.09 ENERGY: 988 1334.8855 907.4721 327.4090 0.0000 -43546.7480 4902.6803 0.0000 0.0000 0.0000 -36074.3011 0.0000 -36074.3011 -36074.3011 0.0000 -5772.2122 -5787.5722 104270.9078 -5772.2122 -5787.5722 LINE MINIMIZER BRACKET: DX 1.11541e-05 0.000100387 DU -0.000151177 0.0398782 DUDX -12.8794 63.9617 756.191 PRESSURE: 989 -6102.72 257.442 -33.4736 257.442 -5397.44 146.531 -33.4736 146.531 -5816.74 GPRESSURE: 989 -6115.35 247.283 -31.3786 254.693 -5406.44 162.979 -48.3672 140.218 -5841.2 ENERGY: 989 1334.8737 907.4724 327.4089 0.0000 -43546.7059 4902.6495 0.0000 0.0000 0.0000 -36074.3013 0.0000 -36074.3013 -36074.3013 0.0000 -5772.2977 -5787.6637 104270.9078 -5772.2977 -5787.6637 LINE MINIMIZER BRACKET: DX 6.55222e-06 4.60193e-06 DU -0.00037232 0.000221144 DUDX -12.8794 32.2531 63.9617 PRESSURE: 990 -6102.72 257.451 -33.4732 257.451 -5397.47 146.536 -33.4732 146.536 -5816.77 GPRESSURE: 990 -6115.36 247.304 -31.3678 254.705 -5406.47 162.992 -48.3519 140.224 -5841.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 1334.8707 907.4725 327.4088 0.0000 -43546.6947 4902.6416 0.0000 0.0000 0.0000 -36074.3010 0.0000 -36074.3010 -36074.3010 0.0000 -5772.3187 -5787.6861 104270.9078 -5772.3187 -5787.6861 LINE MINIMIZER BRACKET: DX 1.18622e-06 4.60193e-06 DU -0.000257178 0.000221144 DUDX 24.0829 32.2531 63.9617 PRESSURE: 991 -6102.72 257.442 -33.4736 257.442 -5397.44 146.531 -33.4736 146.531 -5816.74 GPRESSURE: 991 -6115.35 247.283 -31.3786 254.693 -5406.44 162.979 -48.3672 140.218 -5841.2 ENERGY: 991 1334.8737 907.4724 327.4089 0.0000 -43546.7059 4902.6495 0.0000 0.0000 0.0000 -36074.3013 0.0000 -36074.3013 -36074.3013 0.0000 -5772.2977 -5787.6637 104270.9078 -5772.2977 -5787.6637 LINE MINIMIZER REDUCING GRADIENT FROM 12248 TO 12.248 PRESSURE: 992 -6090.57 254.595 -25.6327 254.595 -5415.39 145.761 -25.6327 145.761 -5838.88 GPRESSURE: 992 -6077.62 239.751 -21.2782 246.924 -5404.86 163.002 -44.1771 147.179 -5834.11 ENERGY: 992 1335.8961 906.9557 327.4121 0.0000 -43557.6076 4907.0396 0.0000 0.0000 0.0000 -36080.3041 0.0000 -36080.3041 -36080.3041 0.0000 -5781.6141 -5772.1944 104270.9078 -5781.6141 -5772.1944 PRESSURE: 993 -6088.79 251.516 -17.9251 251.516 -5442.79 144.727 -17.9251 144.727 -5871.75 GPRESSURE: 993 -6039.2 232.124 -10.9539 239.089 -5402.42 163.047 -39.8017 154.274 -5826.73 ENERGY: 993 1339.9645 907.3350 327.4258 0.0000 -43568.7015 4911.8787 0.0000 0.0000 0.0000 -36082.0975 0.0000 -36082.0975 -36082.0975 0.0000 -5801.1079 -5756.1160 104270.9078 -5801.1079 -5756.1160 PRESSURE: 994 -6116.17 244.493 -2.97891 244.493 -5525.49 141.799 -2.97891 141.799 -5969.46 GPRESSURE: 994 -5959.91 216.466 10.3355 223.086 -5394.59 163.383 -30.495 169.041 -5810.87 ENERGY: 994 1357.3458 910.7716 327.4855 0.0000 -43591.4727 4923.0146 0.0000 0.0000 0.0000 -36072.8552 0.0000 -36072.8552 -36072.8552 0.0000 -5870.3724 -5721.7894 104270.9078 -5870.3724 -5721.7894 LINE MINIMIZER BRACKET: DX 0.000661269 0.00132254 DU -1.79338 9.24234 DUDX -5909.47 491.301 13571.1 PRESSURE: 995 -6088.5 251.836 -18.6861 251.836 -5439.63 144.845 -18.6861 144.845 -5867.99 GPRESSURE: 995 -6043.08 232.893 -11.9934 239.878 -5402.7 163.043 -40.2448 153.559 -5827.49 ENERGY: 995 1339.4200 907.2568 327.4240 0.0000 -43567.5842 4911.3738 0.0000 0.0000 0.0000 -36082.1095 0.0000 -36082.1095 -36082.1095 0.0000 -5798.7056 -5757.7568 104270.9078 -5798.7056 -5757.7568 LINE MINIMIZER BRACKET: DX 0.000595142 6.61269e-05 DU -1.8054 0.0120187 DUDX -5909.47 -152.245 491.301 PRESSURE: 996 -6088.56 251.765 -18.5155 251.765 -5440.34 144.819 -18.5155 144.819 -5868.84 GPRESSURE: 996 -6042.2 232.719 -11.7593 239.699 -5402.64 163.044 -40.1469 153.722 -5827.31 ENERGY: 996 1339.5414 907.2739 327.4244 0.0000 -43567.8386 4911.4884 0.0000 0.0000 0.0000 -36082.1105 0.0000 -36082.1105 -36082.1105 0.0000 -5799.2441 -5757.3834 104270.9078 -5799.2441 -5757.3834 LINE MINIMIZER BRACKET: DX 1.50712e-05 5.10557e-05 DU -0.000945008 0.0129638 DUDX -152.245 -5.65367 491.301 LINE MINIMIZER REDUCING GRADIENT FROM 9399.64 TO 9.39964 PRESSURE: 997 -6085.63 240.695 -26.7989 240.695 -5430.09 156.602 -26.7989 156.602 -5868.57 GPRESSURE: 997 -6040.27 221.923 -20.5724 231.457 -5390.91 162.029 -48.5868 156.759 -5830.12 ENERGY: 997 1339.5626 906.6457 327.3851 0.0000 -43576.5556 4915.2691 0.0000 0.0000 0.0000 -36087.6931 0.0000 -36087.6931 -36087.6931 0.0000 -5794.7630 -5753.7657 104270.9078 -5794.7630 -5753.7657 PRESSURE: 998 -6090.74 229.481 -34.893 229.481 -5427.12 167.964 -34.893 167.964 -5875.93 GPRESSURE: 998 -6037.86 210.956 -29.162 223.075 -5378.53 161.063 -56.7788 159.871 -5832.65 ENERGY: 998 1341.5225 906.7272 327.3548 0.0000 -43585.4096 4919.3799 0.0000 0.0000 0.0000 -36090.4252 0.0000 -36090.4252 -36090.4252 0.0000 -5797.9305 -5749.6836 104270.9078 -5797.9305 -5749.6836 PRESSURE: 999 -6125.1 206.392 -50.3907 206.392 -5442.64 189.426 -50.3907 189.426 -5913.62 GPRESSURE: 999 -6031.4 188.371 -45.5185 205.737 -5351.64 159.44 -72.2628 166.469 -5836.95 ENERGY: 999 1351.2562 909.0124 327.3209 0.0000 -43603.5475 4928.6582 0.0000 0.0000 0.0000 -36087.2998 0.0000 -36087.2998 -36087.2998 0.0000 -5827.1198 -5739.9965 104270.9078 -5827.1198 -5739.9965 LINE MINIMIZER BRACKET: DX 0.000745092 0.00149018 DU -2.7321 3.12535 DUDX -5582.63 -1754.94 5983.8 TIMING: 1000 CPU: 317.944, 0.317744/step Wall: 349.667, 0.349035/step, 0 hours remaining, 15.714584 MB of memory in use. PRESSURE: 1000 -6090.74 229.481 -34.893 229.481 -5427.12 167.964 -34.893 167.964 -5875.93 GPRESSURE: 1000 -6037.86 210.956 -29.162 223.075 -5378.53 161.063 -56.7788 159.871 -5832.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 1341.5225 906.7272 327.3548 0.0000 -43585.4096 4919.3799 0.0000 0.0000 0.0000 -36090.4252 0.0000 -36090.4252 -36090.4252 0.0000 -5797.9305 -5749.6836 104270.9078 -5797.9305 -5749.6836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES OPENING VELOCITY DCD FILE WRITING VELOCITIES TO DCD FILE AT STEP 1000 WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES REINITIALIZING VELOCITIES AT STEP 1000 TO 300 KELVIN. TCL: Running for 500000 steps PRESSURE: 1000 -2110.59 209.516 -53.3555 209.516 -1400.92 202.049 -53.3555 202.049 -1896.2 GPRESSURE: 1000 -2008.81 221.979 -4.20866 217.537 -1434.78 163.577 -49.9027 164.811 -1878 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 24.5154 53.3378 327.3978 0.0000 -39205.6133 4830.4608 0.0000 0.0000 5533.0747 -28436.8268 298.7201 -33969.9014 -28440.3389 298.7201 -1802.5709 -1773.8635 104270.9078 -1802.5709 -1773.8635 Info: Initial time: 2 CPUs 0.160311 s/step 0.927727 days/ns 22.8163 MB memory PRESSURE: 1100 -100.851 53.1454 -149.972 53.1454 636.579 18.8029 -149.972 18.8029 -391.681 GPRESSURE: 1100 50.5474 142.946 -75.2032 10.6311 608.74 18.7797 -256.504 42.0537 -395.467 PRESSAVG: 1100 -122.819 126.877 -10.5201 126.877 318.953 167.675 -10.5201 167.675 -131.376 GPRESSAVG: 1100 -123.903 121.269 -22.4309 138.552 315 157.814 -4.18804 168.544 -121.893 Info: Initial time: 2 CPUs 0.165019 s/step 0.954971 days/ns 23.1854 MB memory ENERGY: 1100 49.9511 113.6700 330.9681 0.0000 -35634.5957 4378.7130 0.0000 0.0000 3725.9677 -27035.3258 201.1578 -30761.2935 -27027.3885 184.7857 48.0157 87.9401 99099.2852 21.5858 23.0680 Info: Initial time: 2 CPUs 0.163184 s/step 0.944354 days/ns 23.2604 MB memory PRESSURE: 1200 -98.8571 -93.8322 -187.952 -93.8322 291.401 197.802 -187.952 197.802 58.588 GPRESSURE: 1200 -124.591 43.8626 -157.017 -226.169 271.4 66.0885 -233.683 315.827 151.842 PRESSAVG: 1200 3.61638 2.67889 -212.162 2.67889 184.087 118.197 -212.162 118.197 -106.727 GPRESSAVG: 1200 8.14251 6.77625 -203.49 -6.79789 181.298 112.107 -217.964 125.224 -107.242 Info: Benchmark time: 2 CPUs 0.166312 s/step 0.962455 days/ns 23.2703 MB memory ENERGY: 1200 56.6778 119.5138 327.8788 0.0000 -34928.9094 4106.3692 0.0000 0.0000 4107.9275 -26210.5422 221.7791 -30318.4697 -26203.1778 214.5476 83.7106 99.5503 96558.4111 26.9921 27.3995 Info: Benchmark time: 2 CPUs 0.165362 s/step 0.956954 days/ns 23.3725 MB memory WRITING COORDINATES TO DCD FILE AT STEP 1250 PRESSURE: 1300 666.279 205.695 -19.1722 205.695 545.024 258.58 -19.1722 258.58 226.91 GPRESSURE: 1300 628.497 317.283 -115.154 163.949 649.833 170.559 108.332 40.4738 256.533 PRESSAVG: 1300 5.41358 -115.328 -62.1204 -115.328 -56.8773 142.712 -62.1204 142.712 45.3657 GPRESSAVG: 1300 3.71471 -127.514 -68.2627 -99.3019 -56.4635 141.284 -53.0793 148.47 44.261 Info: Benchmark time: 2 CPUs 0.172342 s/step 0.997352 days/ns 23.3465 MB memory ENERGY: 1300 57.9718 127.3496 325.1944 0.0000 -34688.6014 4112.4001 0.0000 0.0000 4479.7755 -25585.9100 241.8545 -30065.6855 -25583.0060 231.4357 479.4042 511.6212 95175.7830 -2.0327 -2.8293 PRESSURE: 1400 215.956 168.08 144.269 168.08 -94.5735 12.4123 144.269 12.4123 162.354 GPRESSURE: 1400 227.236 89.6785 223.448 240.894 68.9808 55.5812 101.763 80.7677 134.779 PRESSAVG: 1400 5.34158 21.6611 -30.2911 21.6611 -84.6746 27.8999 -30.2911 27.8999 26.4599 GPRESSAVG: 1400 1.52217 24.1468 -35.4793 19.5489 -83.5341 39.6916 -34.6779 17.537 27.8134 ENERGY: 1400 46.4069 135.3945 331.1795 0.0000 -34015.2557 3768.5438 0.0000 0.0000 4583.3359 -25150.3952 247.4455 -29733.7312 -25141.5506 244.2401 94.5789 143.6653 94603.2832 -17.6244 -18.0661 PRESSURE: 1500 167.98 199.058 105.577 199.058 -188.65 25.8843 105.577 25.8843 341.093 GPRESSURE: 1500 198.339 354.018 75.4892 85.4546 -140.515 -58.7366 163.587 -145.471 380.79 PRESSAVG: 1500 -173.614 43.65 -121.259 43.65 -98.489 -48.3295 -121.259 -48.3295 245.224 GPRESSAVG: 1500 -168.187 52.0846 -114.469 39.3423 -99.7671 -50.5571 -120.76 -49.7417 242.926 ENERGY: 1500 50.7168 136.1976 325.5283 0.0000 -33875.2748 3734.4313 0.0000 0.0000 4834.9576 -24793.4431 261.0301 -29628.4008 -24786.0304 255.8515 106.8080 146.2048 93884.5310 -8.9597 -8.3426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1600 210.953 327.457 135.799 327.457 -159.007 165.573 135.799 165.573 -155.87 GPRESSURE: 1600 217.952 350.216 -67.9539 339.746 -137.59 77.3454 165.811 208.583 -82.8181 PRESSAVG: 1600 113.017 198.497 -1.11591 198.497 -148.817 28.9053 -1.11591 28.9053 118.453 GPRESSAVG: 1600 112.999 196.304 7.67491 197.522 -143.785 21.2181 -7.01423 35.8963 117.517 ENERGY: 1600 84.3771 126.2258 323.5991 0.0000 -33633.3922 3653.9946 0.0000 0.0000 4972.3268 -24472.8687 268.4464 -29445.1954 -24463.8203 264.2962 -34.6412 -0.8184 93181.0711 27.5511 28.9104 PRESSURE: 1700 -266.01 323.738 -12.4336 323.738 -321.729 -312.156 -12.4336 -312.156 -537.436 GPRESSURE: 1700 -329.317 85.2613 97.0865 436.115 -217.905 -54.136 25.4453 -495.994 -457.82 PRESSAVG: 1700 86.9109 80.2902 -120.201 80.2902 63.5338 -26.9077 -120.201 -26.9077 -140.875 GPRESSAVG: 1700 82.3818 76.4466 -123.006 81.9867 63.6624 -13.9023 -111.706 -43.4967 -138.288 ENERGY: 1700 48.3752 140.7136 318.6543 0.0000 -33124.8482 3389.8693 0.0000 0.0000 4976.6418 -24250.5940 268.6793 -29227.2358 -24237.8207 272.0135 -375.0584 -335.0141 93340.9811 3.1899 2.5852 WRITING COORDINATES TO DCD FILE AT STEP 1750 PRESSURE: 1800 165.287 -191.204 -186.593 -191.204 -261.825 -59.9981 -186.593 -59.9981 -1159.44 GPRESSURE: 1800 157.621 -146.66 101.843 -82.3851 -177.533 -105.736 -155.184 19.0735 -1127.45 PRESSAVG: 1800 194.812 -61.3907 -23.4654 -61.3907 78.1887 -117.979 -23.4654 -117.979 -250.072 GPRESSAVG: 1800 199.389 -63.1444 -23.0788 -44.8851 75.3814 -132.499 -30.3682 -108.488 -250.393 ENERGY: 1800 74.8101 129.6627 323.6375 0.0000 -33097.4032 3400.0931 0.0000 0.0000 5175.3044 -23993.8955 279.4047 -29169.1998 -23985.7440 274.6865 -418.6596 -382.4538 92873.7340 7.6427 8.1257 PRESSURE: 1900 158.44 -227.75 246.748 -227.75 -45.0497 -209.72 246.748 -209.72 -259.834 GPRESSURE: 1900 273.96 -80.8802 98.3302 -148.627 -153.53 -185.063 144.214 -240.487 -167.992 PRESSAVG: 1900 -32.6924 15.2792 73.0806 15.2792 40.5006 59.5253 73.0806 59.5253 -121.435 GPRESSAVG: 1900 -31.6833 21.0635 80.4998 1.05662 42.6901 58.6165 64.0932 64.39 -121.178 ENERGY: 1900 67.2256 152.7161 325.2463 0.0000 -32973.4866 3450.3533 0.0000 0.0000 5146.3416 -23831.6037 277.8411 -28977.9453 -23813.4209 279.2836 -48.8144 -15.8540 92409.2838 -37.8757 -36.7236 PRESSURE: 2000 -235.346 35.7956 -57.0526 35.7956 -241.543 -101.232 -57.0526 -101.232 -57.9362 GPRESSURE: 2000 -306.936 46.3613 -196.634 166.247 -160.868 20.7264 16.146 -327.72 57.8105 PRESSAVG: 2000 102.936 8.89637 67.6746 8.89637 -191.891 -71.9131 67.6746 -71.9131 -19.3707 GPRESSAVG: 2000 94.724 1.79491 67.69 15.4529 -187.022 -61.9447 81.3858 -72.1121 -13.1929 TIMING: 2000 CPU: 487.09, 0.168679/step Wall: 519.805, 0.169148/step, 23.4458 hours remaining, 23.930954 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: 2000 60.8915 135.6682 321.2919 0.0000 -32732.3444 3300.8923 0.0000 0.0000 5263.1051 -23650.4953 284.1449 -28913.6004 -23637.3261 281.4180 -178.2753 -136.6645 92247.2700 -36.1086 -35.1635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 2000 WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2100 -331.501 135.139 -67.1709 135.139 -199.914 134.337 -67.1709 134.337 -46.0718 GPRESSURE: 2100 -353.737 205.72 -139.069 212.716 -149.62 42.2908 -67.8745 281.785 1.44995 PRESSAVG: 2100 80.0434 -23.5554 12.4184 -23.5554 -14.3262 -71.6907 12.4184 -71.6907 31.5772 GPRESSAVG: 2100 82.4529 -11.4095 6.59016 -43.7009 -15.2168 -82.8999 12.8075 -67.873 23.7342 ENERGY: 2100 64.4847 140.6093 323.9903 0.0000 -32662.5142 3291.4266 0.0000 0.0000 5333.8600 -23508.1433 287.9649 -28842.0034 -23497.9661 287.7249 -192.4957 -167.3023 91902.2169 32.4315 30.3234 LDB: ============= START OF LOAD BALANCING ============== 546.796 LDB: ============== END OF LOAD BALANCING =============== 546.797 LDB: ============= START OF LOAD BALANCING ============== 555.784 LDB: TIME 555.785 LOAD: AVG 8.53336 MAX 8.81489 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.71207 LDB: TIME 555.785 LOAD: AVG 8.53336 MAX 8.81489 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.71207 LDB: ============== END OF LOAD BALANCING =============== 555.786 PRESSURE: 2200 237.615 -123.385 -144.276 -123.385 -162.132 -161.926 -144.276 -161.926 90.1451 GPRESSURE: 2200 318.079 -87.766 -25.8873 -184.436 -104.135 -11.7582 83.4843 -270.236 52.6513 PRESSAVG: 2200 -41.0951 116.608 28.781 116.608 7.84012 108.751 28.781 108.751 -5.11891 GPRESSAVG: 2200 -42.1806 106.244 23.3093 131.516 6.63479 119.077 33.0702 104.524 -3.11681 ENERGY: 2200 75.2370 137.3162 323.1739 0.0000 -32672.7656 3350.0952 0.0000 0.0000 5431.2564 -23355.6870 293.2231 -28786.9434 -23340.7359 289.3063 55.2095 88.8650 91519.7804 -12.7913 -12.8875 WRITING COORDINATES TO DCD FILE AT STEP 2250 PRESSURE: 2300 -87.2797 145.822 93.893 145.822 157.333 -285.136 93.893 -285.136 65.1714 GPRESSURE: 2300 -81.5119 16.7929 -74.3671 100.354 151.593 -369.953 369.245 -273.088 103.662 PRESSAVG: 2300 44.5017 154.691 -16.0352 154.691 -19.2497 131.379 -16.0352 131.379 7.44551 GPRESSAVG: 2300 47.4615 158.838 -15.2089 154.743 -19.7932 134.317 -23.7388 129.22 4.76109 ENERGY: 2300 60.7667 141.4666 327.6425 0.0000 -32309.7145 3212.4659 0.0000 0.0000 5325.3121 -23242.0608 287.5034 -28567.3728 -23227.0367 292.2525 45.0750 57.9143 91198.0690 10.8992 10.8098 PRESSURE: 2400 252.105 40.4958 -80.0876 40.4958 22.1046 276.115 -80.0876 276.115 -6.10665 GPRESSURE: 2400 371.319 66.4793 -154.401 34.3955 20.1489 381.877 -0.286464 263.635 -42.8555 PRESSAVG: 2400 -221.067 59.5742 -39.9743 59.5742 -87.9641 -61.5062 -39.9743 -61.5062 307.694 GPRESSAVG: 2400 -221.644 66.952 -29.9183 55.6931 -87.6469 -65.5602 -36.604 -63.5096 306.87 ENERGY: 2400 69.7029 138.4733 327.4553 0.0000 -32461.5093 3272.1961 0.0000 0.0000 5444.8802 -23208.8014 293.9586 -28653.6816 -23193.8385 293.0441 89.3676 116.2043 90880.8329 -0.4456 -0.8069 PRESSURE: 2500 -161.623 -279.232 -278.814 -279.232 -269.777 133.556 -278.814 133.556 -579.415 GPRESSURE: 2500 -64.8605 -215.281 -396.424 -313.266 -233.597 58.3703 -383.108 105.04 -592.77 PRESSAVG: 2500 4.16348 160.249 -132.649 160.249 52.4336 -176.83 -132.649 -176.83 -69.6344 GPRESSAVG: 2500 6.89951 158.5 -129.904 149.829 54.3645 -178.975 -150.083 -169.191 -68.8239 ENERGY: 2500 61.1372 144.1342 323.5579 0.0000 -32115.7983 3067.1981 0.0000 0.0000 5440.1254 -23079.6455 293.7019 -28519.7709 -23073.9476 295.6722 -336.9384 -297.0757 91428.2745 -4.3458 -2.5200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2600 373.585 88.6402 -288.773 88.6402 -755.934 -413.669 -288.773 -413.669 -345.364 GPRESSURE: 2600 427.703 95.8815 -196.99 -2.52853 -692.766 -446.618 -119.252 -506.018 -365.559 PRESSAVG: 2600 88.1828 37.2022 -27.2482 37.2022 -8.76658 -41.2105 -27.2482 -41.2105 -37.0479 GPRESSAVG: 2600 83.0578 29.6193 -33.264 44.5185 -6.34108 -47.8208 -20.0135 -44.8687 -35.2496 ENERGY: 2600 63.2355 142.0889 320.7107 0.0000 -32014.3715 3070.2564 0.0000 0.0000 5436.5270 -22981.5531 293.5077 -28418.0801 -22968.8852 294.5288 -242.5713 -210.2073 91494.5904 14.1228 13.8224 PRESSURE: 2700 -714.759 -288.827 213.538 -288.827 126.075 180.016 213.538 180.016 -299.951 GPRESSURE: 2700 -567.962 -205.569 178.682 -346.796 66.3198 -24.6159 376.737 334 -251.471 PRESSAVG: 2700 122.262 39.5061 78.1957 39.5061 -172.967 -123.617 78.1957 -123.617 -54.1639 GPRESSAVG: 2700 126.35 42.4301 76.5389 39.813 -169.753 -117.998 79.1786 -113.596 -60.6659 ENERGY: 2700 67.2328 140.9157 332.4215 0.0000 -32029.8911 3116.0649 0.0000 0.0000 5444.9473 -22928.3090 293.9622 -28373.2563 -22912.6678 298.0467 -296.2118 -251.0378 91687.7667 -34.9562 -34.6897 WRITING COORDINATES TO DCD FILE AT STEP 2750 PRESSURE: 2800 -518.456 52.9129 -257.084 52.9129 98.6957 -272.608 -257.084 -272.608 -344.737 GPRESSURE: 2800 -439.018 76.992 -245.643 93.0243 226.941 -93.6312 -270.287 -287.274 -407.176 PRESSAVG: 2800 -68.7714 31.8983 -95.8742 31.8983 62.5616 -64.635 -95.8742 -64.635 10.6594 GPRESSAVG: 2800 -65.8041 29.6245 -89.9513 33.7044 60.3569 -58.6284 -100.987 -80.6268 14.5025 ENERGY: 2800 68.0103 134.6180 323.2916 0.0000 -32008.3471 3073.9787 0.0000 0.0000 5495.8341 -22912.6143 296.7095 -28408.4484 -22903.7646 297.5352 -254.8325 -206.4176 91247.7605 1.4832 3.0184 PRESSURE: 2900 174.57 61.4498 -267.131 61.4498 -376.625 60.3988 -267.131 60.3988 209.68 GPRESSURE: 2900 251.698 131.505 -249.957 49.798 -286.484 166.068 -261.85 -10.1176 144.289 PRESSAVG: 2900 -50.5302 36.757 -131.771 36.757 -173.735 -14.2347 -131.771 -14.2347 211.56 GPRESSAVG: 2900 -52.2571 39.7394 -135.147 33.9057 -175.689 -13.6559 -133.33 -12.9664 217.011 ENERGY: 2900 48.3600 148.2968 324.6155 0.0000 -32063.1015 3100.7610 0.0000 0.0000 5481.9886 -22959.0796 295.9620 -28441.0682 -22946.2304 297.6032 2.5413 36.5011 91572.1093 -4.2349 -3.6450 PRESSURE: 3000 -4.89886 97.5912 210.993 97.5912 -53.3018 91.5329 210.993 91.5329 75.7689 GPRESSURE: 3000 22.6588 -5.65991 183.035 213.947 37.7885 106.572 30.1548 82.0277 4.34369 PRESSAVG: 3000 154.392 21.2739 61.8376 21.2739 -105.871 -40.354 61.8376 -40.354 -47.261 GPRESSAVG: 3000 156.466 31.1609 59.8985 27.8897 -106.276 -52.4133 69.2705 -33.4364 -47.7535 TIMING: 3000 CPU: 659.049, 0.171959/step Wall: 693.091, 0.173286/step, 23.9712 hours remaining, 24.065933 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: 3000 65.9566 117.1927 326.7079 0.0000 -32199.0601 3165.7515 0.0000 0.0000 5626.7794 -22896.6721 303.7790 -28523.4514 -22884.0467 298.9431 5.8561 21.5970 91328.9477 0.4201 0.8121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 3000 WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3100 -46.8035 -298.645 76.8611 -298.645 244.967 -82.9703 76.8611 -82.9703 275.95 GPRESSURE: 3100 -30.8555 -378.136 -0.788298 -203.251 290.587 -224.957 -22.9354 106.628 300.924 PRESSAVG: 3100 67.0785 12.6108 85.2796 12.6108 21.0548 -102.332 85.2796 -102.332 -63.4849 GPRESSAVG: 3100 69.1253 3.7214 95.2015 11.1632 18.3105 -89.9344 84.0771 -102.213 -67.0719 ENERGY: 3100 50.8560 130.1657 325.1048 0.0000 -32031.4589 3105.1464 0.0000 0.0000 5438.3390 -22981.8470 293.6055 -28420.1860 -22965.2325 298.5625 158.0378 186.8854 91319.6585 8.2161 6.7879 PRESSURE: 3200 -322.962 -89.9106 -32.2741 -89.9106 -654.02 -229.56 -32.2741 -229.56 19.9242 GPRESSURE: 3200 -299.735 -200.65 -28.1386 -52.7597 -587.378 -419.386 143.428 97.6753 48.7926 PRESSAVG: 3200 -60.4134 146.873 -54.0072 146.873 -71.1641 28.3639 -54.0072 28.3639 136.046 GPRESSAVG: 3200 -63.1967 146.023 -56.822 139.865 -66.2028 30.8822 -53.3204 31.6819 135.439 ENERGY: 3200 53.1373 130.1037 322.3796 0.0000 -31991.7036 2994.5189 0.0000 0.0000 5460.8805 -23030.6835 294.8225 -28491.5640 -23020.8981 298.7997 -319.0193 -279.4402 91266.8706 1.4895 2.0132 WRITING COORDINATES TO DCD FILE AT STEP 3250 PRESSURE: 3300 -429.282 -104.279 -35.236 -104.279 -95.7683 235.902 -35.236 235.902 59.1335 GPRESSURE: 3300 -394.808 -206.921 -148.759 -41.802 -58.0147 103.69 -128.323 178.827 113.344 PRESSAVG: 3300 80.1273 -137.245 17.2302 -137.245 59.2418 -78.9359 17.2302 -78.9359 -158.42 GPRESSAVG: 3300 80.2915 -140.963 15.3409 -137.323 61.106 -82.1374 17.1672 -81.7161 -158.35 ENERGY: 3300 56.3618 137.8336 327.3869 0.0000 -32064.6908 3101.7716 0.0000 0.0000 5567.4680 -22873.8688 300.5769 -28441.3368 -22856.1706 297.3315 -155.3057 -113.1598 91283.9782 -6.3503 -5.6507 PRESSURE: 3400 -434.99 -23.3244 201.705 -23.3244 -597.964 -330.461 201.705 -330.461 -775.368 GPRESSURE: 3400 -437.72 183.031 165.482 -10.615 -548.742 -177.404 51.7128 -387.84 -796.447 PRESSAVG: 3400 84.5202 -58.5711 -33.7411 -58.5711 99.9409 16.8013 -33.7411 16.8013 -60.7306 GPRESSAVG: 3400 76.7776 -63.4736 -32.2948 -60.4592 96.9655 18.082 -30.7833 16.9943 -53.3462 ENERGY: 3400 63.4630 120.1211 323.4019 0.0000 -31801.5617 2919.8893 0.0000 0.0000 5506.6977 -22867.9889 297.2960 -28374.6866 -22856.0796 301.9595 -602.7739 -594.3029 91837.8042 41.2435 40.1323 PRESSURE: 3500 -50.6795 286.371 110.762 286.371 133.551 185.057 110.762 185.057 1122.37 GPRESSURE: 3500 48.7052 410.543 173.161 413.476 179.799 196.373 11.7323 284.832 1042.13 PRESSAVG: 3500 -81.3823 -85.7726 98.6546 -85.7726 61.0647 -49.2456 98.6546 -49.2456 33.1762 GPRESSAVG: 3500 -73.0191 -82.6095 88.4305 -80.9483 58.7648 -47.1374 102.459 -46.8103 24.4091 ENERGY: 3500 65.6614 137.3551 320.5071 0.0000 -32290.2078 3252.4431 0.0000 0.0000 5652.4047 -22861.8364 305.1625 -28514.2411 -22849.6444 301.9381 401.7479 423.5462 90921.7949 4.2862 3.3849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3600 852.637 -17.4618 248.441 -17.4618 703.638 128.023 248.441 128.023 209.935 GPRESSURE: 3600 802.731 -72.5682 125.038 133.197 625.877 -20.4349 493.005 245.618 424.803 PRESSAVG: 3600 77.491 88.7145 69.9408 88.7145 -98.4401 98.3666 69.9408 98.3666 11.3423 GPRESSAVG: 3600 69.6161 91.8659 85.0797 98.976 -93.8807 90.7704 56.6455 91.2279 15.0243 ENERGY: 3600 50.5442 117.5936 327.4794 0.0000 -32225.6603 3277.4617 0.0000 0.0000 5590.5126 -22862.0688 301.8210 -28452.5814 -22849.2790 299.3583 588.7364 617.8039 91020.9430 -3.2023 -3.0801 PRESSURE: 3700 205.593 160.934 -228.115 160.934 -133.07 52.3404 -228.115 52.3404 -279.76 GPRESSURE: 3700 311.687 294.004 -234.326 167.977 -95.1842 -126.467 -194.11 -39.3871 -261.863 PRESSAVG: 3700 -61.0244 61.0744 13.5061 61.0744 199.923 3.78159 13.5061 3.78159 -27.1172 GPRESSAVG: 3700 -56.9817 64.4747 9.32607 60.4967 198.586 13.397 10.9862 5.642 -29.7653 ENERGY: 3700 47.9880 132.9713 320.7133 0.0000 -32203.6162 3122.4066 0.0000 0.0000 5597.3223 -22982.2146 302.1887 -28579.5370 -22970.9382 300.9292 -69.0789 -15.1200 91043.4841 37.2605 37.2798 WRITING COORDINATES TO DCD FILE AT STEP 3750 PRESSURE: 3800 354.333 148.542 466.459 148.542 731.209 -3.56892 466.459 -3.56892 -241.358 GPRESSURE: 3800 502.399 203.901 391.145 123.391 686.498 -133.518 335.652 26.0016 -221.845 PRESSAVG: 3800 -130.479 29.9826 55.9466 29.9826 89.759 73.4018 55.9466 73.4018 -27.2838 GPRESSAVG: 3800 -127.578 31.0784 56.6327 12.0624 90.5765 73.0072 71.9937 71.7264 -24.9124 ENERGY: 3800 55.5360 130.0821 321.5749 0.0000 -32200.9041 3189.5342 0.0000 0.0000 5506.6455 -22997.5313 297.2932 -28504.1768 -22982.3902 297.7972 281.3949 322.3507 90354.8405 -22.6680 -20.6381 PRESSURE: 3900 -243.355 15.3194 43.2519 15.3194 93.8745 115.996 43.2519 115.996 326.126 GPRESSURE: 3900 -133.952 -175.211 226.48 67.177 41.9637 229.693 237.249 30.7358 377.596 PRESSAVG: 3900 -82.2437 101.344 -65.0417 101.344 205.207 30.7035 -65.0417 30.7035 -68.7771 GPRESSAVG: 3900 -79.1566 105.47 -58.6394 95.6327 209.225 22.3306 -80.3259 31.3184 -75.6491 ENERGY: 3900 56.7261 131.0462 323.6825 0.0000 -32120.3439 3166.4502 0.0000 0.0000 5547.5932 -22894.8457 299.5039 -28442.4389 -22880.9834 299.2880 58.8821 95.2025 90697.7325 18.0620 18.1399 PRESSURE: 4000 75.948 45.272 289.999 45.272 -552.132 245.95 289.999 245.95 -260.354 GPRESSURE: 4000 5.92419 -10.3486 288.125 -8.09705 -421.283 376.339 127.596 147.87 -183.995 PRESSAVG: 4000 -30.4264 -148.948 6.37916 -148.948 14.1849 110.839 6.37916 110.839 -45.5793 GPRESSAVG: 4000 -35.3015 -159.601 1.80978 -132.814 14.9464 115.779 12.3005 115.481 -40.955 TIMING: 4000 CPU: 831.324, 0.172275/step Wall: 866.26, 0.173169/step, 23.9069 hours remaining, 23.986771 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: 4000 62.0844 137.8680 323.0472 0.0000 -31965.2768 3064.9466 0.0000 0.0000 5598.0319 -22779.2987 302.2270 -28377.3306 -22769.4219 300.6434 -245.5126 -199.7846 91110.1814 -20.6069 -20.4367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 4000 WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4100 -599.167 85.5831 -295.086 85.5831 -924.402 310.997 -295.086 310.997 -675.618 GPRESSURE: 4100 -662.548 -91.4576 -411.647 56.9224 -779.295 344.443 -318.536 282.53 -652.95 PRESSAVG: 4100 184.129 26.9061 -19.752 26.9061 -122.947 -45.8158 -19.752 -45.8158 -126.151 GPRESSAVG: 4100 186.405 33.7753 -24.1861 19.0967 -127.346 -51.5026 -13.6006 -51.5209 -120.284 ENERGY: 4100 59.5204 143.8087 325.4634 0.0000 -31847.8985 2916.5852 0.0000 0.0000 5634.2988 -22768.2220 304.1850 -28402.5208 -22750.9211 301.5999 -733.0623 -698.2643 91401.8753 -21.6562 -20.4084 LDB: ============= START OF LOAD BALANCING ============== 893.511 LDB: ============== END OF LOAD BALANCING =============== 893.511 LDB: ============= START OF LOAD BALANCING ============== 902.549 LDB: TIME 902.55 LOAD: AVG 8.56578 MAX 8.86451 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.65932 LDB: TIME 902.55 LOAD: AVG 8.56578 MAX 8.86451 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.65932 LDB: ============== END OF LOAD BALANCING =============== 902.552 PRESSURE: 4200 492.441 36.9381 9.84944 36.9381 -169.836 131.76 9.84944 131.76 -438.933 GPRESSURE: 4200 475.992 99.021 -161.508 87.5146 -81.1049 -185.693 212.319 124.215 -390.306 PRESSAVG: 4200 71.1335 -31.9874 -58.4294 -31.9874 -0.414724 51.9045 -58.4294 51.9045 -38.9494 GPRESSAVG: 4200 73.1326 -26.2694 -61.4288 -31.8789 4.12399 45.1123 -51.3414 59.8861 -41.4046 ENERGY: 4200 61.2361 149.6567 325.0504 0.0000 -32012.4874 3073.4739 0.0000 0.0000 5546.0019 -22857.0684 299.4180 -28403.0703 -22843.2643 302.6833 -38.7761 1.5270 90954.5718 10.5898 11.9507 WRITING COORDINATES TO DCD FILE AT STEP 4250 PRESSURE: 4300 204.662 243.702 153.286 243.702 -154.368 64.5176 153.286 64.5176 -163.328 GPRESSURE: 4300 216.809 285.525 170.518 310.331 -61.4522 278.705 406.116 -268.95 -179.225 PRESSAVG: 4300 -59.6245 196.521 -29.4375 196.521 14.6679 -31.1121 -29.4375 -31.1121 46.4874 GPRESSAVG: 4300 -61.0596 187.489 -13.1156 200.971 16.1789 -11.5226 -46.4456 -37.0287 45.9137 ENERGY: 4300 68.4965 140.8941 326.1434 0.0000 -32133.1385 3177.9009 0.0000 0.0000 5546.4828 -22873.2209 299.4440 -28419.7036 -22860.1574 299.0268 -37.6780 -7.9561 91139.6372 0.5103 0.3443 PRESSURE: 4400 -283.116 552.675 -82.1647 552.675 -521.887 83.3332 -82.1647 83.3332 -187.229 GPRESSURE: 4400 -274.104 602.739 83.8557 662.249 -445.08 -19.3253 -361.045 27.761 -157.279 PRESSAVG: 4400 -139.966 165.593 -71.652 165.593 13.8554 -77.3048 -71.652 -77.3048 95.9611 GPRESSAVG: 4400 -139.818 180.902 -72.8023 163.814 14.5829 -87.6132 -77.7592 -77.6604 95.2881 ENERGY: 4400 67.2010 141.7183 323.9438 0.0000 -31944.5715 3042.0815 0.0000 0.0000 5579.0499 -22790.5771 301.2022 -28369.6270 -22774.5195 300.0022 -330.7438 -292.1548 91464.2695 -10.0498 -9.9823 PRESSURE: 4500 -66.2654 1.2131 176.003 1.2131 379.292 132.798 176.003 132.798 -63.0463 GPRESSURE: 4500 -65.1931 94.3877 59.8985 -73.667 419.462 112.358 210.018 330.379 53.2685 PRESSAVG: 4500 -188.659 192.657 117.454 192.657 4.88057 12.0853 117.454 12.0853 132.912 GPRESSAVG: 4500 -186.112 172.857 107.41 202.296 0.948807 13.7784 125.439 9.33062 135.808 ENERGY: 4500 78.6793 139.4441 325.8255 0.0000 -32219.4223 3255.9352 0.0000 0.0000 5592.9456 -22826.5926 301.9524 -28419.5382 -22813.7511 299.6580 83.3269 135.8458 91408.7239 -16.9552 -16.4517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4600 263.864 54.8976 -566.624 54.8976 457.402 33.8391 -566.624 33.8391 666.802 GPRESSURE: 4600 285.575 -57.5192 -467.513 375.201 608.426 38.9834 -481.795 -115.429 609.158 PRESSAVG: 4600 -163.459 62.2122 -256.76 62.2122 35.7372 0.169751 -256.76 0.169751 150.693 GPRESSAVG: 4600 -164.4 73.8829 -258.914 51.5138 40.71 4.5217 -239.976 -0.202204 144.212 ENERGY: 4600 61.2668 132.6452 325.3835 0.0000 -32369.2141 3339.6620 0.0000 0.0000 5629.7319 -22880.5246 303.9384 -28510.2565 -22869.3734 300.3914 462.6895 501.0530 90946.8931 7.6570 6.8406 PRESSURE: 4700 -145.22 114.957 -170.342 114.957 -331.5 194.905 -170.342 194.905 108.358 GPRESSURE: 4700 -86.7742 257.511 -234.738 148.049 -221.155 384.767 -100.041 104.009 26.9546 PRESSAVG: 4700 -112.147 -59.0139 -115.605 -59.0139 39.1468 -16.5367 -115.605 -16.5367 165.349 GPRESSAVG: 4700 -111.378 -55.4276 -113.226 -56.7367 36.9489 -11.9758 -130.195 -19.3018 165.491 ENERGY: 4700 65.2343 135.2030 330.7781 0.0000 -32190.1570 3208.8094 0.0000 0.0000 5565.2238 -22884.9084 300.4557 -28450.1323 -22877.5234 298.7377 -122.7871 -93.6583 92138.9664 30.7827 30.3542 WRITING COORDINATES TO DCD FILE AT STEP 4750 PRESSURE: 4800 85.9208 -109.268 -129.961 -109.268 -565.83 -154.632 -129.961 -154.632 -578.324 GPRESSURE: 4800 114.363 -113.644 -126.116 40.381 -569.752 -15.0776 -116.552 -143.051 -545.509 PRESSAVG: 4800 -82.3568 -185.139 -132.741 -185.139 -191.534 -61.2618 -132.741 -61.2618 119.635 GPRESSAVG: 4800 -80.5452 -188.303 -141.651 -183.53 -193.234 -61.8455 -121.293 -56.7045 119.56 ENERGY: 4800 57.8076 145.3392 321.7169 0.0000 -31953.2258 3044.8303 0.0000 0.0000 5545.9154 -22837.6165 299.4133 -28383.5319 -22825.6644 299.0807 -352.7446 -333.6329 91980.9416 -51.4186 -51.4064 PRESSURE: 4900 -10.4693 185.966 73.145 185.966 -518.976 395.175 73.145 395.175 -2.31307 GPRESSURE: 4900 -83.3818 329.21 110.635 94.8565 -507.504 581.473 98.0953 246.935 93.2147 PRESSAVG: 4900 -92.9091 -25.5812 38.2928 -25.5812 99.8245 80.3587 38.2928 80.3587 11.2102 GPRESSAVG: 4900 -94.7385 -27.0232 37.8296 -15.1589 97.726 77.8271 33.6511 78.6032 17.5212 ENERGY: 4900 57.3769 147.1921 321.1290 0.0000 -32089.9550 3126.6422 0.0000 0.0000 5621.5887 -22816.0260 303.4988 -28437.6147 -22803.4061 300.5652 -177.2527 -165.8902 92202.9353 6.0419 6.8362 PRESSURE: 5000 150.395 -229.842 296.958 -229.842 95.896 391.067 296.958 391.067 -130.091 GPRESSURE: 5000 99.3501 -330.171 233.924 -160.1 186.686 467.25 367.007 312.077 -37.9365 PRESSAVG: 5000 24.7062 -37.7121 -50.7063 -37.7121 -47.9156 75.9414 -50.7063 75.9414 34.4023 GPRESSAVG: 5000 28.6362 -50.8285 -49.7391 -40.8354 -45.6939 84.3501 -45.084 65.5997 34.8252 TIMING: 5000 CPU: 1002.95, 0.171631/step Wall: 1047.84, 0.181578/step, 25.0174 hours remaining, 24.149277 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: 5000 80.5610 132.0434 324.7001 0.0000 -32064.9839 3183.9927 0.0000 0.0000 5462.0653 -22881.6214 294.8864 -28343.6867 -22869.8006 301.2042 38.7336 82.7000 91707.6068 3.7310 5.9225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 5000 WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5100 328.82 -75.5891 -305.596 -75.5891 386.066 -284.675 -305.596 -284.675 -273.525 GPRESSURE: 5100 267.783 -166.89 -156.62 -46.6402 451.5 -308.743 -281.053 -284.921 -171.263 PRESSAVG: 5100 -109.365 -110.729 64.7324 -110.729 117.468 -58.9258 64.7324 -58.9258 37.1751 GPRESSAVG: 5100 -113.663 -97.763 74.8902 -118.042 122.226 -66.2541 64.1175 -49.7878 34.8253 ENERGY: 5100 61.0101 145.2311 319.3452 0.0000 -32127.1328 3197.4186 0.0000 0.0000 5568.7775 -22835.3503 300.6476 -28404.1278 -22824.1192 300.2363 147.1204 182.6732 91481.3301 15.0928 14.4627 PRESSURE: 5200 -70.0136 -72.6983 228.647 -72.6983 22.6554 164.392 228.647 164.392 -78.6347 GPRESSURE: 5200 -151.437 78.752 15.163 -69.5521 200.185 126.581 337.134 73.1377 -62.8745 PRESSAVG: 5200 130.639 -106.983 27.5399 -106.983 -35.747 -3.73031 27.5399 -3.73031 -71.9003 GPRESSAVG: 5200 127.563 -103.236 12.75 -105.351 -35.9956 -2.7961 27.3739 -9.55083 -71.423 ENERGY: 5200 67.8542 146.1612 319.1270 0.0000 -32137.7584 3181.6074 0.0000 0.0000 5600.3562 -22822.6525 302.3525 -28423.0087 -22806.5788 302.0553 -41.9977 -4.7090 91661.2029 7.6640 6.7148 WRITING COORDINATES TO DCD FILE AT STEP 5250 PRESSURE: 5300 -615.419 325.64 -182.937 325.64 68.0388 120.455 -182.937 120.455 165.396 GPRESSURE: 5300 -411.929 349.286 -282.566 191.413 51.6897 165.224 -216.9 36.4088 51.2577 PRESSAVG: 5300 -152.409 -22.699 -118.151 -22.699 123.016 120.162 -118.151 120.162 27.3545 GPRESSAVG: 5300 -147.578 -24.4644 -115.055 -23.4716 121.87 120.207 -129.698 122.293 25.2715 ENERGY: 5300 65.0448 133.7026 321.8141 0.0000 -31964.6172 3107.6357 0.0000 0.0000 5539.3461 -22797.0738 299.0587 -28336.4199 -22779.4488 300.4325 -127.3278 -102.9938 92287.5614 -0.6797 -0.1454 PRESSURE: 5400 -310.747 -382.01 210.696 -382.01 -7.85108 406.912 210.696 406.912 287.147 GPRESSURE: 5400 -173.547 -452.54 243.396 -238.007 43.6471 450.036 376.13 51.8806 203.272 PRESSAVG: 5400 -139.471 86.4106 -69.3173 86.4106 -30.0836 -3.39914 -69.3173 -3.39914 11.5803 GPRESSAVG: 5400 -136.11 91.5437 -76.2183 90.4553 -31.1057 -13.0489 -58.5772 -7.06684 9.79866 ENERGY: 5400 68.6760 142.6027 322.1896 0.0000 -32075.8008 3168.6521 0.0000 0.0000 5485.5437 -22888.1366 296.1540 -28373.6803 -22866.9917 299.3314 -10.4835 24.4571 91482.9373 -52.6582 -52.4724 PRESSURE: 5500 -386.923 -46.307 192.566 -46.307 178.01 -278.658 192.566 -278.658 643.17 GPRESSURE: 5500 -302.06 78.8087 252.463 -7.76945 115.927 -290.549 163.428 -153.954 735.633 PRESSAVG: 5500 -174.204 -73.0171 100.622 -73.0171 138.827 -30.5813 100.622 -30.5813 162.407 GPRESSAVG: 5500 -180.037 -81.6617 106.516 -74.2054 132.972 -23.4586 86.5914 -31.6426 168.2 ENERGY: 5500 64.7982 117.0485 327.6668 0.0000 -32193.3046 3236.9714 0.0000 0.0000 5625.3891 -22821.4306 303.7040 -28446.8197 -22804.0947 299.6684 144.7523 183.1665 91895.7002 42.3435 40.3782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5600 238.066 108.759 79.2887 108.759 54.4053 155.235 79.2887 155.235 -202.911 GPRESSURE: 5600 242.418 -47.2691 -8.12395 127.037 93.1864 239.61 177.642 260.366 -103.926 PRESSAVG: 5600 118.613 -28.0186 56.9421 -28.0186 -133.919 37.3345 56.9421 37.3345 51.3682 GPRESSAVG: 5600 119.554 -18.7802 50.8573 -28.2173 -131.907 32.4495 61.9703 56.8575 53.7515 ENERGY: 5600 55.3684 126.1063 319.7700 0.0000 -32017.6360 3167.2041 0.0000 0.0000 5633.9526 -22715.2346 304.1663 -28349.1872 -22705.4787 301.6951 29.8536 77.2261 91791.3947 12.0207 13.7994 PRESSURE: 5700 16.4791 533.442 -52.3394 533.442 -174.237 350.182 -52.3394 350.182 3.12339 GPRESSURE: 5700 -121.408 480.52 179.337 476.952 -107.618 456.081 -259.782 360.345 168.66 PRESSAVG: 5700 -56.0386 -22.4227 97.7765 -22.4227 125.379 -28.2086 97.7765 -28.2086 126.524 GPRESSAVG: 5700 -52.8197 -27.7329 98.2896 -20.1468 120.752 -33.147 95.448 -32.4161 124.273 ENERGY: 5700 64.3007 141.2340 319.2135 0.0000 -31929.3091 3150.9127 0.0000 0.0000 5600.5554 -22653.0928 302.3632 -28253.6482 -22647.4210 302.2902 -51.5448 -20.1222 91969.2728 65.2880 64.0683 WRITING COORDINATES TO DCD FILE AT STEP 5750 PRESSURE: 5800 -689.198 -176.649 31.502 -176.649 207.982 238.911 31.502 238.911 53.0191 GPRESSURE: 5800 -585.511 292.887 19.8753 -390.923 242.329 269.616 231.55 168.147 20.01 PRESSAVG: 5800 157.083 -43.3418 35.5787 -43.3418 31.9532 -14.8358 35.5787 -14.8358 -84.1937 GPRESSAVG: 5800 154.896 -34.9632 24.3455 -48.1976 34.6269 2.12526 41.8953 -4.33357 -86.7981 ENERGY: 5800 56.7794 138.7605 323.5154 0.0000 -31969.6115 3076.2220 0.0000 0.0000 5543.6220 -22830.7123 299.2895 -28374.3343 -22819.0787 302.4589 -142.7323 -107.7240 91900.6151 34.9476 34.2417 PRESSURE: 5900 -120.79 -189.805 -37.6541 -189.805 28.6243 150.339 -37.6541 150.339 394.501 GPRESSURE: 5900 -128.442 -94.8781 -57.1016 -84.2758 53.8134 131.106 88.4198 236.525 459.224 PRESSAVG: 5900 -259.404 -45.1949 -30.8887 -45.1949 211.488 50.5672 -30.8887 50.5672 21.2406 GPRESSAVG: 5900 -265.574 -54.1007 -30.6272 -38.3866 216.905 52.9185 -28.9381 36.7173 20.64 ENERGY: 5900 66.5881 142.6653 319.2888 0.0000 -32214.2697 3218.2817 0.0000 0.0000 5626.8665 -22840.5793 303.7837 -28467.4458 -22833.1562 299.5543 100.7782 128.1987 91350.5156 -8.8917 -9.3431 PRESSURE: 6000 -341.332 -184.039 -425.376 -184.039 -188.995 52.9495 -425.376 52.9495 146.601 GPRESSURE: 6000 -424.197 -120.385 -357.608 -98.3208 -168.268 157.11 -368.262 16.2863 264.583 PRESSAVG: 6000 -238.863 -50.4362 -0.474396 -50.4362 72.3731 132.992 -0.474396 132.992 126.184 GPRESSAVG: 6000 -230.621 -49.6243 9.16753 -47.4077 74.5442 118.845 -12.2388 134.89 123.647 TIMING: 6000 CPU: 1186.99, 0.184036/step Wall: 1328.09, 0.280253/step, 38.5348 hours remaining, 24.173447 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: 6000 60.4061 131.5617 327.7432 0.0000 -32021.9538 3172.4067 0.0000 0.0000 5547.3577 -22782.4784 299.4912 -28329.8361 -22769.7700 299.5992 -127.9087 -109.2940 92345.6152 -13.4355 -10.8098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 6000 WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6100 140.576 -183.688 219.879 -183.688 589.623 286.968 219.879 286.968 229.26 GPRESSURE: 6100 193.336 -120.834 143.987 -292.828 634.561 272.327 136.645 217.168 222.807 PRESSAVG: 6100 -32.5084 83.7505 85.8819 83.7505 37.6686 83.877 85.8819 83.877 -73.4076 GPRESSAVG: 6100 -33.1587 83.1629 84.2258 76.678 36.7967 104.926 95.8274 79.8076 -67.339 ENERGY: 6100 52.7922 129.4452 322.6734 0.0000 -32003.7549 3231.3871 0.0000 0.0000 5433.8837 -22833.5732 293.3649 -28267.4569 -22810.4510 298.5174 319.8197 350.2346 91910.7945 -22.7491 -21.2337 LDB: ============= START OF LOAD BALANCING ============== 1354.64 LDB: ============== END OF LOAD BALANCING =============== 1354.64 LDB: ============= START OF LOAD BALANCING ============== 1364.48 LDB: TIME 1364.48 LOAD: AVG 9.1438 MAX 9.17734 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.00178 LDB: TIME 1364.48 LOAD: AVG 9.1438 MAX 9.17734 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.00178 LDB: ============== END OF LOAD BALANCING =============== 1364.48 PRESSURE: 6200 -636.759 -322.136 -99.3887 -322.136 -222.858 259.362 -99.3887 259.362 -481.718 GPRESSURE: 6200 -605.281 -624.579 -23.4588 -71.2961 -229.067 161.034 -71.6861 219.529 -403.387 PRESSAVG: 6200 -96.2641 -162.851 -7.53075 -162.851 137.235 78.5049 -7.53075 78.5049 18.7518 GPRESSAVG: 6200 -88.41 -160.346 7.91733 -154.827 134.214 69.701 -24.3223 87.613 18.6962 ENERGY: 6200 58.5939 153.0985 325.6970 0.0000 -32064.0554 3076.6894 0.0000 0.0000 5565.3471 -22884.6294 300.4624 -28449.9766 -22873.7732 299.5391 -447.1117 -412.5783 91599.7023 19.9077 21.5000 WRITING COORDINATES TO DCD FILE AT STEP 6250 PRESSURE: 6300 427.576 -113.977 -71.271 -113.977 -192.996 597.49 -71.271 597.49 -177.858 GPRESSURE: 6300 461.097 30.2998 -199.416 -251.56 -179.966 634.413 28.3751 337.125 -136.867 PRESSAVG: 6300 -111.308 -14.2298 29.4072 -14.2298 149.341 275.922 29.4072 275.922 -158.591 GPRESSAVG: 6300 -112.605 -12.458 5.95414 -15.5751 155.181 274.882 49.6007 274.31 -162.595 ENERGY: 6300 56.4692 137.7670 324.1959 0.0000 -32126.8035 3136.2391 0.0000 0.0000 5609.5404 -22862.5920 302.8483 -28472.1324 -22854.1980 301.5550 18.9074 48.0883 90851.6197 -40.1860 -40.0061 PRESSURE: 6400 134.241 -81.3606 313.746 -81.3606 162.114 9.48973 313.746 9.48973 387.674 GPRESSURE: 6400 276.214 -81.0088 345.898 -269.593 185.48 25.8674 82.5847 115.481 318.101 PRESSAVG: 6400 262.267 0.79861 -49.7744 0.79861 -185.088 131.368 -49.7744 131.368 -32.0792 GPRESSAVG: 6400 260.857 -2.57281 -43.3491 -2.73843 -184.837 128.819 -49.9009 145.358 -31.1466 ENERGY: 6400 66.6039 136.0753 327.1456 0.0000 -32097.6218 3213.9579 0.0000 0.0000 5459.8495 -22893.9895 294.7668 -28353.8390 -22879.8222 300.3843 228.0094 259.9317 91182.7118 15.0334 14.9579 PRESSURE: 6500 101.175 122.718 36.4292 122.718 -464.906 243.182 36.4292 243.182 -591.66 GPRESSURE: 6500 212.272 5.11344 69.7794 13.2195 -484.833 97.2646 -42.1361 332.627 -599.601 PRESSAVG: 6500 120.141 -100.293 28.4331 -100.293 -179.545 11.9653 28.4331 11.9653 141.936 GPRESSAVG: 6500 119.939 -98.1258 35.106 -95.5012 -181.344 15.2833 24.9461 -2.87641 144.989 ENERGY: 6500 63.0489 148.1291 325.2341 0.0000 -32076.0727 3073.2166 0.0000 0.0000 5533.2454 -22933.1987 298.7293 -28466.4440 -22921.3977 300.0388 -318.4635 -290.7207 91496.8754 27.5107 27.8615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6600 541.83 -218.524 -240.824 -218.524 -116.272 292.402 -240.824 292.402 197.725 GPRESSURE: 6600 637.553 -50.6753 -330.614 -385.659 -139.859 412.361 -13.4718 170.997 206.332 PRESSAVG: 6600 177.969 -48.5174 -7.69971 -48.5174 -205.712 138.527 -7.69971 138.527 14.7733 GPRESSAVG: 6600 176.323 -50.3929 -14.1275 -52.7818 -202.44 142.665 -4.30681 132.675 8.77287 ENERGY: 6600 61.8505 154.3430 327.8821 0.0000 -32452.2016 3287.2053 0.0000 0.0000 5628.0350 -22992.8857 303.8468 -28620.9207 -22979.4976 299.0006 207.7611 234.6750 91101.7610 -4.3231 -5.7814 PRESSURE: 6700 114.92 -99.3327 285.551 -99.3327 374.61 160.261 285.551 160.261 158.572 GPRESSURE: 6700 114.616 -86.4281 142.806 -71.9952 466.168 26.2297 530.283 439.086 201.875 PRESSAVG: 6700 -1.14951 -152.626 -61.337 -152.626 14.3442 40.4819 -61.337 40.4819 107.074 GPRESSAVG: 6700 -4.91603 -154.154 -60.8624 -144.168 12.1925 43.7977 -60.8165 40.291 115.13 ENERGY: 6700 69.8879 144.7397 322.6468 0.0000 -32281.0137 3301.2979 0.0000 0.0000 5473.1407 -22969.3007 295.4844 -28442.4413 -22958.0799 298.3033 216.0338 260.8867 91327.7189 40.0895 40.8023 WRITING COORDINATES TO DCD FILE AT STEP 6750 PRESSURE: 6800 -306.592 -53.8309 268.404 -53.8309 -298.774 -126.774 268.404 -126.774 218.902 GPRESSURE: 6800 -270.732 -54.9522 130.939 2.56697 -190.778 -138.294 253.859 -238.352 173.348 PRESSAVG: 6800 -58.5688 51.3421 123.55 51.3421 52.897 73.8195 123.55 73.8195 -9.12848 GPRESSAVG: 6800 -61.1976 51.4841 120.846 45.5939 55.6589 63.7721 129.223 78.5304 -6.09516 ENERGY: 6800 66.7945 148.0359 322.1260 0.0000 -32057.5441 3088.5020 0.0000 0.0000 5543.1771 -22888.9087 299.2655 -28432.0858 -22875.4512 298.3879 -128.8214 -96.0541 90956.1593 -4.9334 -3.8779 PRESSURE: 6900 278.761 185.887 98.1188 185.887 89.0535 9.88223 98.1188 9.88223 -65.2135 GPRESSURE: 6900 344.083 84.5143 94.1558 138.414 5.85233 42.9914 115.077 57.4433 40.246 PRESSAVG: 6900 20.1387 105.851 145.445 105.851 25.4001 -146.729 145.445 -146.729 10.6123 GPRESSAVG: 6900 27.2983 101.166 148.454 114.972 17.1614 -130.309 136.795 -149.363 7.6918 ENERGY: 6900 50.4711 141.0472 328.0900 0.0000 -32301.8695 3209.2794 0.0000 0.0000 5529.4012 -23043.5806 298.5218 -28572.9818 -23031.1281 295.6252 100.8670 130.0605 90854.6837 18.7170 17.3838 PRESSURE: 7000 276.948 422.658 -132.468 422.658 505.517 -292.934 -132.468 -292.934 113.857 GPRESSURE: 7000 250.137 556.603 -212.064 253.953 627.432 -182.244 -73.3169 -279.406 141.216 PRESSAVG: 7000 9.33216 135.319 -21.7663 135.319 24.3428 27.6214 -21.7663 27.6214 -81.938 GPRESSAVG: 7000 8.67569 139.644 -17.3201 124.373 32.8944 13.6774 -22.062 33.0684 -84.2761 TIMING: 7000 CPU: 1349.86, 0.162874/step Wall: 1574.33, 0.246238/step, 33.7893 hours remaining, 24.198746 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: 7000 59.8606 146.8431 324.1471 0.0000 -32290.4355 3194.4141 0.0000 0.0000 5627.3557 -22937.8149 303.8101 -28565.1705 -22932.1097 298.0868 298.7742 339.5951 90441.2769 -16.0877 -14.2353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 7000 WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7100 -165.42 230.605 -103.023 230.605 -152.691 -60.0748 -103.023 -60.0748 21.2287 GPRESSURE: 7100 -146.854 255.141 -215.862 245.644 -63.7655 -151.577 119.982 102.987 39.1526 PRESSAVG: 7100 -169.512 188.099 9.52543 188.099 79.8862 23.8921 9.52543 23.8921 112.866 GPRESSAVG: 7100 -170.764 198.64 7.86751 179.43 79.5305 27.7616 9.76916 21.2821 117.387 ENERGY: 7100 50.9956 164.4641 328.0109 0.0000 -31929.9893 2977.0419 0.0000 0.0000 5527.4627 -22882.0141 298.4171 -28409.4768 -22872.7516 300.6314 -98.9609 -57.1557 90717.6254 7.7467 8.7178 PRESSURE: 7200 101.045 270.628 44.9429 270.628 170.248 -23.0324 44.9429 -23.0324 -424.652 GPRESSURE: 7200 112.266 314.573 150.296 138.17 58.2476 89.8335 -47.6856 -143.373 -244.444 PRESSAVG: 7200 -33.9552 194.211 125.623 194.211 87.2725 -9.13395 125.623 -9.13395 -14.4264 GPRESSAVG: 7200 -37.4806 181.708 128.657 202.077 82.867 -20.242 117.081 -12.0657 -7.73557 ENERGY: 7200 61.8639 133.2047 324.2203 0.0000 -31939.1009 3081.8635 0.0000 0.0000 5604.1192 -22733.8293 302.5556 -28337.9485 -22720.1798 299.8682 -51.1198 -24.6434 91200.2417 12.9636 12.5503 WRITING COORDINATES TO DCD FILE AT STEP 7250 PRESSURE: 7300 -397.807 279.496 -84.4684 279.496 -58.8441 83.3344 -84.4684 83.3344 -248.563 GPRESSURE: 7300 -477.997 145.77 -80.0946 183.043 1.63146 91.005 99.1975 97.0845 -126.755 PRESSAVG: 7300 -115.329 44.7644 64.9288 44.7644 65.4178 -175.047 64.9288 -175.047 65.666 GPRESSAVG: 7300 -116.285 46.9325 56.5058 34.6088 73.8939 -177.776 68.0084 -165.816 63.3234 ENERGY: 7300 68.9579 149.0831 325.8094 0.0000 -31920.9452 3089.3040 0.0000 0.0000 5506.1734 -22781.6173 297.2677 -28287.7907 -22773.8339 300.0030 -235.0711 -201.0404 91252.3489 5.2515 6.9775 PRESSURE: 7400 -253.766 -80.9064 -125.318 -80.9064 -479.599 -106.842 -125.318 -106.842 -288.067 GPRESSURE: 7400 -236.236 -72.8149 -255.341 -169.436 -312.521 -397.73 -92.9961 -1.09018 -354.125 PRESSAVG: 7400 -9.69369 185.186 39.4849 185.186 100.087 -77.4598 39.4849 -77.4598 29.9729 GPRESSAVG: 7400 -9.74782 177.666 48.8924 192.499 100.756 -63.1388 45.8038 -78.3196 25.4851 ENERGY: 7400 59.4000 162.6295 320.2852 0.0000 -32020.3238 2998.4738 0.0000 0.0000 5619.8425 -22859.6929 303.4045 -28479.5353 -22853.2005 300.2909 -340.4773 -300.9606 91054.4164 40.1220 38.8312 PRESSURE: 7500 -304.25 -230.707 -302.522 -230.707 -57.2092 -36.7778 -302.522 -36.7778 65.7516 GPRESSURE: 7500 -311.385 -419.773 -357.355 -291.302 0.986939 186.341 -311.253 -472.092 150.361 PRESSAVG: 7500 118.316 200.048 26.2002 200.048 71.1784 -94.9598 26.2002 -94.9598 -81.7224 GPRESSAVG: 7500 124.804 207.634 18.8737 199.698 67.4405 -101.64 21.2002 -91.9541 -82.0531 ENERGY: 7500 60.0324 138.3380 317.8000 0.0000 -32166.2777 3087.4016 0.0000 0.0000 5544.8909 -23017.8148 299.3580 -28562.7057 -23006.2491 298.5112 -98.5693 -53.3455 90053.5565 35.9240 36.7306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7600 -183.852 -405.31 -260.299 -405.31 556.703 118.701 -260.299 118.701 -474.932 GPRESSURE: 7600 -41.1823 -213.801 -202.416 -503.98 510.879 168.843 -141.06 115.829 -506.237 PRESSAVG: 7600 -182.553 -73.1459 -19.5374 -73.1459 219.418 -19.9723 -19.5374 -19.9723 40.9489 GPRESSAVG: 7600 -179.176 -71.437 -27.7919 -67.2456 216.915 -21.8678 -15.4278 -25.0093 36.4624 ENERGY: 7600 55.1808 139.5284 320.1093 0.0000 -32001.1180 3051.4765 0.0000 0.0000 5527.7489 -22907.0741 298.4325 -28434.8230 -22897.9677 300.0432 -34.0269 -12.1803 90085.8996 25.9382 24.7339 PRESSURE: 7700 -128.312 0.212031 -97.6666 0.212031 -315.337 12.3709 -97.6666 12.3709 -134.005 GPRESSURE: 7700 -17.1653 -73.3093 -77.5518 -138.86 -287.364 15.9497 17.4751 110.304 -84.3008 PRESSAVG: 7700 39.7361 2.99552 -31.7174 2.99552 119.725 8.90438 -31.7174 8.90438 -113.267 GPRESSAVG: 7700 38.2668 -2.27559 -27.4131 1.13841 115.803 12.3591 -27.773 12.1459 -108.317 ENERGY: 7700 62.3263 134.4835 321.8388 0.0000 -32193.5541 3115.2778 0.0000 0.0000 5601.7182 -22957.9095 302.4260 -28559.6277 -22946.8091 299.8237 -192.5516 -129.6101 90384.5826 15.3979 15.2509 WRITING COORDINATES TO DCD FILE AT STEP 7750 PRESSURE: 7800 -354.911 249.523 -10.811 249.523 -387.356 -163.962 -10.811 -163.962 8.39315 GPRESSURE: 7800 -286.517 252.171 -123.454 159.7 -318.111 81.2195 128.934 -365.505 -28.0814 PRESSAVG: 7800 -58.4244 -145.6 -218.658 -145.6 120.221 -126.426 -218.658 -126.426 -40.0412 GPRESSAVG: 7800 -64.8297 -150.723 -216.632 -144.491 125.253 -117.714 -215.049 -132.918 -38.6551 ENERGY: 7800 77.7001 131.5091 322.2474 0.0000 -32219.3655 3099.1524 0.0000 0.0000 5577.3946 -23011.3618 301.1128 -28588.7564 -23000.0834 298.3136 -244.6248 -210.9033 90539.1329 7.2519 7.2562 PRESSURE: 7900 211.886 10.5766 -67.9631 10.5766 -52.5634 134.401 -67.9631 134.401 -217.729 GPRESSURE: 7900 285.523 -103.669 -3.88741 -321.787 -54.4288 11.3912 -142.804 152.737 -156.488 PRESSAVG: 7900 241.413 -75.6359 92.5811 -75.6359 -137.557 -147.72 92.5811 -147.72 -57.4638 GPRESSAVG: 7900 243.675 -80.9841 90.7654 -73.2788 -133.319 -151.766 86.7037 -144.695 -64.0011 ENERGY: 7900 53.2074 144.8356 325.7056 0.0000 -32126.0230 3101.7773 0.0000 0.0000 5537.2014 -22963.2957 298.9429 -28500.4971 -22947.8489 298.0326 -19.4687 24.8687 90790.5183 15.4644 15.4517 PRESSURE: 8000 -153.357 24.2728 277.79 24.2728 -155.668 -17.5668 277.79 -17.5668 674.924 GPRESSURE: 8000 -167.374 40.812 179.255 -16.2096 -65.8836 -139.424 181.004 -133.276 696.912 PRESSAVG: 8000 -155.504 -26.9222 74.6685 -26.9222 -74.6696 33.994 74.6685 33.994 78.4743 GPRESSAVG: 8000 -157.945 -14.94 73.7838 -33.8394 -73.1392 38.581 77.9053 27.1582 82.7434 TIMING: 8000 CPU: 1536.94, 0.187076/step Wall: 1844.99, 0.270664/step, 37.066 hours remaining, 24.202286 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: 8000 61.7854 161.6006 317.0780 0.0000 -32169.7618 3172.9198 0.0000 0.0000 5639.4207 -22816.9574 304.4615 -28456.3782 -22811.7668 300.9887 121.9664 154.5513 91084.5545 -50.5665 -49.4468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 8000 WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8100 242.513 -132.806 -61.4939 -132.806 638.216 -105.402 -61.4939 -105.402 322.202 GPRESSURE: 8100 140.934 -91.6668 -75.2789 -65.6199 740.549 144.374 32.4817 -261.278 445.756 PRESSAVG: 8100 25.3473 -103.426 179.498 -103.426 -14.325 -15.3235 179.498 -15.3235 -25.2989 GPRESSAVG: 8100 25.9964 -114.582 187.123 -96.0644 -13.8923 -21.64 182.933 -2.67647 -30.1348 ENERGY: 8100 62.2833 130.3220 313.9469 0.0000 -32221.5510 3252.3297 0.0000 0.0000 5627.2978 -22835.3714 303.8070 -28462.6691 -22828.3899 300.7423 400.9774 442.4132 90931.5658 -4.7588 -6.0102 LDB: ============= START OF LOAD BALANCING ============== 1882.4 LDB: ============== END OF LOAD BALANCING =============== 1882.4 LDB: ============= START OF LOAD BALANCING ============== 1895.35 LDB: TIME 1895.35 LOAD: AVG 11.3668 MAX 13.6201 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 3.42436 LDB: TIME 1895.35 LOAD: AVG 11.3668 MAX 11.9255 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 3.42436 LDB: ============== END OF LOAD BALANCING =============== 1895.35 PRESSURE: 8200 -5.66929 161.77 -198.587 161.77 90.9749 -289.173 -198.587 -289.173 -4.58409 GPRESSURE: 8200 22.6596 26.6632 -295.597 237.146 30.2716 -356.382 -142.884 -196.745 130.091 PRESSAVG: 8200 19.7953 -50.9877 19.8075 -50.9877 86.1911 -79.6918 19.8075 -79.6918 -80.1556 GPRESSAVG: 8200 22.9833 -43.1192 18.4258 -61.738 83.0829 -87.2232 12.4552 -91.1519 -75.6399 ENERGY: 8200 63.4642 138.8104 326.5694 0.0000 -32046.0893 3178.1913 0.0000 0.0000 5582.0147 -22757.0393 301.3623 -28339.0540 -22745.7992 301.8595 26.9072 61.0074 91303.2780 8.6103 10.1421 WRITING COORDINATES TO DCD FILE AT STEP 8250 PRESSURE: 8300 -42.2611 -327.301 60.0544 -327.301 -284.981 13.7199 60.0544 13.7199 -496.4 GPRESSURE: 8300 35.7178 -376.694 227.502 -319.875 -327.497 85.5951 -86.1081 -121.209 -433.507 PRESSAVG: 8300 79.4076 56.3202 -10.435 56.3202 -72.5407 -86.1453 -10.435 -86.1453 42.0244 GPRESSAVG: 8300 83.837 52.4379 -13.9885 57.6835 -75.5312 -78.8412 -9.70946 -83.4371 41.4947 ENERGY: 8300 61.2371 134.3101 324.4704 0.0000 -31860.1419 3044.8396 0.0000 0.0000 5565.2299 -22730.0547 300.4561 -28295.2846 -22718.1265 300.0592 -274.5473 -241.7619 91818.9505 16.2971 16.6002 PRESSURE: 8400 -9.68224 31.2691 183.117 31.2691 453.814 -171.416 183.117 -171.416 -236.772 GPRESSURE: 8400 46.9652 -44.0845 341.297 54.7897 458.588 -110.829 37.8571 -355.72 -184.337 PRESSAVG: 8400 -19.6943 -100.865 -6.97622 -100.865 50.9123 -23.7976 -6.97622 -23.7976 -110.146 GPRESSAVG: 8400 -28.7544 -111.121 1.35731 -95.0697 58.6104 -36.6099 -8.72299 -11.8777 -110.537 ENERGY: 8400 55.0353 156.0042 327.6109 0.0000 -32049.1493 3182.7120 0.0000 0.0000 5559.6937 -22768.0932 300.1572 -28327.7868 -22754.0810 301.8361 69.1199 107.0722 91636.7830 -26.3093 -26.8938 PRESSURE: 8500 -5.97457 -173.085 -372.115 -173.085 -437.405 -27.5623 -372.115 -27.5623 267.817 GPRESSURE: 8500 -6.38191 -209.324 -376.286 -349.66 -428.538 72.7897 -479.126 -151.053 358.361 PRESSAVG: 8500 -221.52 -152.116 -59.0204 -152.116 57.904 -12.8668 -59.0204 -12.8668 197.502 GPRESSAVG: 8500 -217.061 -152.16 -66.0939 -147.365 55.7829 9.47639 -54.9304 -24.0612 201.966 ENERGY: 8500 62.5307 138.2119 323.5263 0.0000 -32087.3067 3157.4587 0.0000 0.0000 5518.9364 -22886.6427 297.9568 -28405.5791 -22873.1224 300.4158 -58.5208 -25.5197 91226.8231 11.2955 13.5626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8600 209.305 271.647 124.389 271.647 559.416 301.193 124.389 301.193 78.3687 GPRESSURE: 8600 145.519 294.149 313.787 161.659 595.43 430.647 95.1833 158.845 169.543 PRESSAVG: 8600 -166.394 17.0315 -2.11242 17.0315 106.88 -20.1428 -2.11242 -20.1428 36.496 GPRESSAVG: 8600 -166.509 17.0393 -3.38328 11.4575 107.091 -27.2208 -1.32744 -21.2147 41.0273 ENERGY: 8600 55.7434 136.7253 331.5783 0.0000 -32115.5552 3204.0255 0.0000 0.0000 5505.0848 -22882.3978 297.2090 -28387.4827 -22865.0570 299.8655 282.3633 303.4972 90773.9447 -7.6725 -6.1304 PRESSURE: 8700 446.588 390.956 -149.352 390.956 -315.83 -29.8034 -149.352 -29.8034 -147.173 GPRESSURE: 8700 391.594 372.408 95.2762 273.634 -226.885 142.335 -152.003 -66.1095 -92.5186 PRESSAVG: 8700 -206.011 96.9088 -56.3923 96.9088 145.781 170.596 -56.3923 170.596 -32.5742 GPRESSAVG: 8700 -200.006 108.7 -44.9271 87.7153 147.764 160.346 -61.939 172.714 -38.0916 ENERGY: 8700 64.5861 140.8667 324.3496 0.0000 -32197.0203 3152.1686 0.0000 0.0000 5639.2189 -22875.8303 304.4506 -28515.0492 -22862.7389 298.6517 -5.4716 24.0636 90649.6835 -30.9347 -30.1114 WRITING COORDINATES TO DCD FILE AT STEP 8750 PRESSURE: 8800 -51.3441 -247.673 -83.655 -247.673 209.588 49.4271 -83.655 49.4271 223.974 GPRESSURE: 8800 -105.071 -108.069 -183.554 -283.921 373.159 112.481 -66.5901 2.57572 252.247 PRESSAVG: 8800 97.236 98.9457 -117.419 98.9457 -15.0068 95.7024 -117.419 95.7024 -81.3213 GPRESSAVG: 8800 94.287 93.3513 -132.173 108.782 -13.1953 95.6778 -112.836 95.5577 -80.4751 ENERGY: 8800 55.7832 135.7487 320.2498 0.0000 -32141.2868 3163.3474 0.0000 0.0000 5573.1697 -22892.9880 300.8847 -28466.1577 -22878.5014 300.1578 127.4061 173.4451 90868.5556 0.3026 0.2055 PRESSURE: 8900 -232.237 -161.998 -349.953 -161.998 416.754 145.495 -349.953 145.495 620.079 GPRESSURE: 8900 -143.225 27.2291 -83.5968 -494.666 428.385 106.43 -487.06 338.383 648.875 PRESSAVG: 8900 -21.9915 -122.466 -166.282 -122.466 47.811 94.4392 -166.282 94.4392 79.3406 GPRESSAVG: 8900 -19.1568 -120.553 -160.132 -123.264 40.2101 99.2544 -157.148 92.7393 81.0306 ENERGY: 8900 48.0783 144.1018 324.8492 0.0000 -32288.3387 3243.0314 0.0000 0.0000 5523.4467 -23004.8313 298.2003 -28528.2780 -22993.5301 297.4144 268.1984 311.3453 90830.4908 35.0534 34.0280 PRESSURE: 9000 106.84 136.225 128.401 136.225 241.817 364.873 128.401 364.873 106.434 GPRESSURE: 9000 260.24 295.017 138.216 72.2442 294.775 376.812 180.653 333.226 33.5407 PRESSAVG: 9000 -216.963 -25.4194 12.1725 -25.4194 266.119 311.836 12.1725 311.836 -82.0069 GPRESSAVG: 9000 -220.792 -26.8482 1.91765 -24.4715 267.643 316.381 13.256 307.622 -76.6582 TIMING: 9000 CPU: 1750.85, 0.213913/step Wall: 2128.13, 0.283134/step, 38.695 hours remaining, 25.259323 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: 9000 54.6387 126.2172 322.0575 0.0000 -32252.5486 3245.7208 0.0000 0.0000 5550.9209 -22952.9936 299.6836 -28503.9144 -22940.8928 297.7764 151.6970 196.1852 91104.1405 -10.9501 -9.9356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 9000 WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9100 -116.486 100.983 125.388 100.983 -182.03 161.565 125.388 161.565 -556.471 GPRESSURE: 9100 -123.464 113.95 99.178 96.2245 -147.939 168.989 -95.1053 152.979 -507.162 PRESSAVG: 9100 -81.2733 200.526 -155.301 200.526 194.558 49.6062 -155.301 49.6062 -69.0841 GPRESSAVG: 9100 -82.9428 204.614 -150.009 197.855 198.038 47.3099 -165.285 56.4643 -70.4483 ENERGY: 9100 49.1873 143.1695 320.5081 0.0000 -32053.8980 3063.2346 0.0000 0.0000 5527.9573 -22949.8411 298.4438 -28477.7984 -22931.7221 299.2548 -284.9953 -259.5215 91677.8345 14.7335 14.8824 PRESSURE: 9200 -432.881 64.5536 -65.9141 64.5536 292.51 494.709 -65.9141 494.709 33.3134 GPRESSURE: 9200 -492.876 50.9947 86.6927 -6.75078 291.254 426.021 47.8584 570.985 193.689 PRESSAVG: 9200 147.787 80.3267 -58.6633 80.3267 -13.083 60.4506 -58.6633 60.4506 -26.2743 GPRESSAVG: 9200 149.335 77.6092 -62.7173 83.1864 -16.6244 47.9816 -54.0251 65.0436 -26.6915 ENERGY: 9200 58.0932 144.6916 323.1917 0.0000 -32021.4716 3069.3674 0.0000 0.0000 5557.9802 -22868.1475 300.0647 -28426.1277 -22858.3148 300.4342 -35.6858 -2.6446 91170.3776 36.1432 35.3396 WRITING COORDINATES TO DCD FILE AT STEP 9250 PRESSURE: 9300 -375.885 54.393 127.076 54.393 -782.815 -60.578 127.076 -60.578 -524.739 GPRESSURE: 9300 -334.752 110.297 100.943 3.80649 -674.847 -209.847 98.8151 -112.828 -560.681 PRESSAVG: 9300 -145.981 96.5954 -16.8768 96.5954 102.201 34.2072 -16.8768 34.2072 7.61741 GPRESSAVG: 9300 -145.049 89.404 -11.358 97.907 102.723 46.9794 -15.4398 23.8246 5.50928 ENERGY: 9300 66.9867 133.1575 324.0395 0.0000 -31811.6577 2982.6147 0.0000 0.0000 5483.5029 -22821.3564 296.0438 -28304.8593 -22806.5751 299.4800 -561.1464 -523.4267 91545.3959 -12.0543 -12.2720 PRESSURE: 9400 -127.124 154.123 93.7069 154.123 47.7488 156.701 93.7069 156.701 -130.653 GPRESSURE: 9400 -167.736 36.9343 155.2 338.669 175.997 307.442 7.77239 100.593 -131.805 PRESSAVG: 9400 -31.1126 12.6429 -56.8112 12.6429 17.643 35.3091 -56.8112 35.3091 -58.7015 GPRESSAVG: 9400 -28.8762 11.9677 -48.4651 13.2047 22.6528 39.6622 -66.5037 43.2038 -65.3552 ENERGY: 9400 58.9779 141.8053 326.8892 0.0000 -32010.5314 3089.2604 0.0000 0.0000 5558.7801 -22834.8186 300.1079 -28393.5987 -22822.1955 298.1856 -70.0096 -41.1812 91030.2069 -24.0571 -23.8595 PRESSURE: 9500 -312.985 -86.5172 473.559 -86.5172 -390.437 473.291 473.559 473.291 390.658 GPRESSURE: 9500 -218.511 -97.6075 519.114 -86.5545 -332.854 507.761 453.123 568.125 347.189 PRESSAVG: 9500 -33.3534 -8.78169 137.01 -8.78169 -154.637 134.86 137.01 134.86 264.815 GPRESSAVG: 9500 -33.0963 -0.961111 128.529 -14.2373 -158.184 126.833 143.446 128.803 269.696 ENERGY: 9500 56.7342 137.1592 328.3186 0.0000 -32043.5680 3116.7848 0.0000 0.0000 5554.0333 -22850.5379 299.8516 -28404.5711 -22839.6357 300.2755 -104.2547 -68.0588 91231.4670 25.6082 26.1384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9600 425.606 -154.75 -78.4367 -154.75 -5.39392 27.9528 -78.4367 27.9528 183.611 GPRESSURE: 9600 545.003 -129.943 -18.5574 -216.141 79.9363 -206.318 -185.818 65.3326 120.515 PRESSAVG: 9600 13.3163 69.7919 108.254 69.7919 -55.1935 76.2362 108.254 76.2362 119.439 GPRESSAVG: 9600 11.3638 69.6032 117.06 67.6337 -55.2295 71.6745 98.4868 82.7122 119.542 ENERGY: 9600 58.7320 141.2944 320.7032 0.0000 -32139.8058 3216.1756 0.0000 0.0000 5517.3474 -22885.5533 297.8710 -28402.9007 -22872.2876 301.4994 201.2744 248.4847 91245.1775 25.8541 25.2254 PRESSURE: 9700 -122.728 -196.627 166.581 -196.627 -305.552 -28.2543 166.581 -28.2543 -242.587 GPRESSURE: 9700 -164.172 -111.534 159.948 -293.931 -145.895 -189.911 162.206 88.2707 -253.747 PRESSAVG: 9700 158.44 60.6854 56.8222 60.6854 -23.9205 -144.37 56.8222 -144.37 -88.0497 GPRESSAVG: 9700 158.167 62.6747 50.5161 62.5153 -26.1543 -139.033 65.1093 -148.175 -87.0418 ENERGY: 9700 63.9711 148.4752 321.2896 0.0000 -31984.0757 3064.8252 0.0000 0.0000 5662.1922 -22723.3224 305.6909 -28385.5146 -22714.5444 301.5480 -223.6225 -187.9380 91167.2954 15.4901 14.9902 WRITING COORDINATES TO DCD FILE AT STEP 9750 PRESSURE: 9800 463.419 -185.08 -31.5425 -185.08 -126.554 -283.918 -31.5425 -283.918 -634.529 GPRESSURE: 9800 549.069 -159.782 -43.9903 -20.9527 -32.3371 -402.96 -7.50293 -346.038 -747.376 PRESSAVG: 9800 -97.2346 -62.7179 -66.1945 -62.7179 96.1864 -130.479 -66.1945 -130.479 -34.8049 GPRESSAVG: 9800 -96.7652 -72.4493 -70.3836 -64.9057 94.6297 -134.626 -64.9843 -126.894 -36.0967 ENERGY: 9800 65.2758 123.1515 322.8463 0.0000 -32091.2535 3186.6940 0.0000 0.0000 5514.3072 -22878.9787 297.7069 -28393.2859 -22861.6815 301.4622 -99.2215 -76.8813 91520.2156 -11.9510 -12.7441 PRESSURE: 9900 266.76 -135.048 -316.007 -135.048 99.2287 -155.339 -316.007 -155.339 -318.355 GPRESSURE: 9900 206.394 -72.1473 -349.001 -94.6149 168.84 -134.12 -274.512 -137.455 -162.708 PRESSAVG: 9900 -105.411 -108.115 -75.8983 -108.115 204.353 -94.4961 -75.8983 -94.4961 -79.9939 GPRESSAVG: 9900 -108.676 -106.169 -70.7888 -103.897 206.134 -92.029 -76.5856 -94.5245 -81.7443 ENERGY: 9900 56.2164 135.1466 321.5950 0.0000 -32048.3600 3149.0939 0.0000 0.0000 5441.0236 -22945.2845 293.7504 -28386.3081 -22926.8610 297.4770 15.8781 70.8420 91182.8051 6.3161 5.2379 PRESSURE: 10000 -395.799 -119.167 475.837 -119.167 -499.033 156.679 475.837 156.679 161.734 GPRESSURE: 10000 -319.694 -408.46 406.673 -39.3097 -555.628 267.548 385.532 -208.972 264.744 PRESSAVG: 10000 30.2323 -77.969 -152.728 -77.969 32.9276 -51.9364 -152.728 -51.9364 -7.86116 GPRESSAVG: 10000 34.2209 -66.845 -147.667 -87.5764 33.2278 -41.9036 -155.014 -60.7569 -6.9568 TIMING: 10000 CPU: 1968.64, 0.21779/step Wall: 2397.84, 0.26971/step, 36.7854 hours remaining, 25.462418 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: 10000 73.0402 142.6354 323.0000 0.0000 -32128.1290 3131.3889 0.0000 0.0000 5499.1345 -22958.9299 296.8877 -28458.0644 -22945.1389 299.4648 -244.3659 -203.5259 91451.4602 18.4329 20.1639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 10000 WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10100 -300.782 -98.8821 -164.186 -98.8821 -123.101 -149.974 -164.186 -149.974 356.327 GPRESSURE: 10100 -326.599 -149.755 -266.593 57.75 -38.6436 -24.7639 -215.848 -245.584 413.26 PRESSAVG: 10100 -163.589 -67.0473 -112.094 -67.0473 -26.328 -25.5377 -112.094 -25.5377 187.864 GPRESSAVG: 10100 -166.711 -72.1908 -123.005 -57.8684 -25.6461 -35.4853 -109.699 -25.5943 189.565 ENERGY: 10100 63.8379 127.5889 320.7959 0.0000 -32191.0581 3175.8620 0.0000 0.0000 5489.2921 -23013.6813 296.3563 -28502.9734 -22998.4831 299.9387 -22.5187 16.0056 91421.6630 -0.6842 -0.9307 LDB: ============= START OF LOAD BALANCING ============== 2435.1 LDB: ============== END OF LOAD BALANCING =============== 2435.1 LDB: ============= START OF LOAD BALANCING ============== 2455.57 LDB: TIME 2455.57 LOAD: AVG 14.8125 MAX 21.6721 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 6.18756 LDB: TIME 2455.57 LOAD: AVG 14.8125 MAX 15.4613 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 6.18756 LDB: ============== END OF LOAD BALANCING =============== 2455.58 PRESSURE: 10200 259.685 262.423 -71.9187 262.423 405.951 134.219 -71.9187 134.219 -195.791 GPRESSURE: 10200 205.838 394.421 -277.412 110.252 545.011 -37.5784 -175.823 239.135 -188.474 PRESSAVG: 10200 -70.6274 42.849 -10.9381 42.849 -10.2571 17.4047 -10.9381 17.4047 30.7632 GPRESSAVG: 10200 -73.5336 48.1913 -4.61449 33.6617 -9.49797 27.5006 -13.0996 25.0055 31.3839 ENERGY: 10200 67.5804 131.2734 322.8497 0.0000 -32404.3196 3279.3048 0.0000 0.0000 5611.1056 -22992.2058 302.9328 -28603.3113 -22978.0263 299.0848 156.6149 187.4585 91292.5236 -16.7071 -17.2159 WRITING COORDINATES TO DCD FILE AT STEP 10250 PRESSURE: 10300 -59.5041 -237.717 145.256 -237.717 -119.332 56.6453 145.256 56.6453 -339.712 GPRESSURE: 10300 16.0901 -225.751 187.429 -388.821 -2.47084 77.114 256.153 255.045 -462.745 PRESSAVG: 10300 95.4369 -51.3657 16.2933 -51.3657 0.960058 60.8734 16.2933 60.8734 -28.7403 GPRESSAVG: 10300 93.4666 -57.366 13.7473 -50.163 3.17014 56.4731 18.4163 57.8322 -30.6576 ENERGY: 10300 49.2420 143.9492 321.9071 0.0000 -32158.9895 3140.7745 0.0000 0.0000 5496.4373 -23006.6794 296.7421 -28503.1167 -22994.8922 300.1367 -172.8495 -149.7085 91693.3040 22.5522 21.9930 PRESSURE: 10400 282.168 221.284 -150.901 221.284 -4.43549 -67.3414 -150.901 -67.3414 -117.494 GPRESSURE: 10400 263.626 113.652 -338.259 83.1039 145.25 -29.1546 -72.4306 -55.6604 -82.7349 PRESSAVG: 10400 42.6102 -13.3304 38.625 -13.3304 15.6934 63.8506 38.625 63.8506 -146.082 GPRESSAVG: 10400 46.8351 -15.7293 42.6837 -8.02317 10.6866 54.0684 27.964 57.6994 -142.075 ENERGY: 10400 58.7065 130.5998 315.8643 0.0000 -32166.9374 3162.7459 0.0000 0.0000 5476.5656 -23022.4553 295.6693 -28499.0209 -23007.9442 297.9325 53.4128 108.7137 91027.9060 -29.2595 -28.1846 PRESSURE: 10500 103.597 86.3978 126.493 86.3978 -144.119 -277.162 126.493 -277.162 -226.892 GPRESSURE: 10500 161.468 -158.083 211.163 211.729 -113.277 -181.424 -95.0007 -559.376 -256.086 PRESSAVG: 10500 31.4692 69.8768 -160.757 69.8768 37.5545 109.527 -160.757 109.527 18.0307 GPRESSAVG: 10500 39.0542 71.5469 -161.983 61.4687 35.9661 124.934 -152.901 108.969 11.8935 ENERGY: 10500 63.0440 133.0539 314.4198 0.0000 -32172.1876 3159.8362 0.0000 0.0000 5471.8044 -23030.0294 295.4122 -28501.8338 -23011.2526 295.6957 -89.1378 -69.2982 91183.9021 29.0181 28.9713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10600 305.926 199.182 -121.2 199.182 174.923 -423.397 -121.2 -423.397 367.803 GPRESSURE: 10600 444.394 212.202 -166.826 209.649 112.999 -378.586 -99.607 -422.212 386.23 PRESSAVG: 10600 -88.7152 9.15118 -113.826 9.15118 65.6653 -125.921 -113.826 -125.921 40.4539 GPRESSAVG: 10600 -95.6062 4.93864 -109.044 5.08103 65.9841 -131.689 -112.178 -119.591 46.5363 ENERGY: 10600 63.0490 139.1389 317.5101 0.0000 -32135.4339 3236.8980 0.0000 0.0000 5402.8190 -22976.0190 291.6878 -28378.8379 -22960.4072 295.1806 282.8841 314.5413 91450.0913 5.8013 5.6381 PRESSURE: 10700 -56.0131 46.4891 -255.344 46.4891 320.148 82.7011 -255.344 82.7011 527.324 GPRESSURE: 10700 84.9117 185.908 -125.333 -90.317 181.656 148.534 -431.095 7.04559 610.48 PRESSAVG: 10700 -47.7538 -12.8509 -159.982 -12.8509 -131.465 -12.8146 -159.982 -12.8146 234.545 GPRESSAVG: 10700 -46.6361 -15.7443 -167.269 -2.08223 -131.548 -6.87886 -158.037 -9.2844 233.386 ENERGY: 10700 58.8497 136.6582 321.7496 0.0000 -32192.1984 3180.6528 0.0000 0.0000 5579.2226 -22915.0656 301.2115 -28494.2882 -22900.6793 298.0489 263.8196 292.3492 90602.6814 18.4422 18.4007 WRITING COORDINATES TO DCD FILE AT STEP 10750 PRESSURE: 10800 -613.792 -367.501 -423.536 -367.501 108.524 414.807 -423.536 414.807 239.671 GPRESSURE: 10800 -544.962 -329.764 -340.423 -367.05 239.13 359.75 -307.97 390.261 139.634 PRESSAVG: 10800 -124.551 -209.002 -96.0565 -209.002 8.052 155.183 -96.0565 155.183 170.514 GPRESSAVG: 10800 -124.407 -202.879 -101.663 -222.829 7.22802 151.114 -99.7223 143.069 167.83 ENERGY: 10800 59.6248 148.1525 314.7700 0.0000 -32104.8485 3063.7134 0.0000 0.0000 5564.5877 -22954.0001 300.4214 -28518.5878 -22944.8346 301.7911 -88.5325 -55.3993 90808.3508 18.0048 16.8837 PRESSURE: 10900 -489.89 73.1371 -206.08 73.1371 -257.28 -345.167 -206.08 -345.167 -53.8559 GPRESSURE: 10900 -475.393 33.3281 -78.956 114.063 -223.268 -247.184 -214.751 -244.854 -41.8711 PRESSAVG: 10900 166.384 -171.547 -24.4516 -171.547 -25.9353 144.054 -24.4516 144.054 -92.9454 GPRESSAVG: 10900 164.668 -168.093 -20.2452 -168.135 -24.224 137.169 -23.6921 151.758 -92.075 ENERGY: 10900 62.3573 154.2182 318.6417 0.0000 -32131.3076 3087.5844 0.0000 0.0000 5566.8946 -22941.6114 300.5459 -28508.5060 -22924.6752 300.5207 -267.0088 -246.8440 90885.9800 15.8344 16.1229 PRESSURE: 11000 -49.5163 44.5984 -108.089 44.5984 -216.822 342.338 -108.089 342.338 181.915 GPRESSURE: 11000 -101.368 34.9064 -16.7153 13.6426 -85.5862 709.561 -168.398 182.778 196.318 PRESSAVG: 11000 81.2911 -72.4949 33.0596 -72.4949 -32.8072 -25.4903 33.0596 -25.4903 -33.9448 GPRESSAVG: 11000 79.759 -84.64 43.2871 -57.1857 -33.4686 -8.793 31.4847 -31.3322 -35.2905 TIMING: 11000 CPU: 2107.08, 0.138433/step Wall: 2646.88, 0.24904/step, 33.897 hours remaining, 18.585312 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: 11000 47.7520 132.3373 313.5061 0.0000 -31949.3352 3025.0440 0.0000 0.0000 5510.9559 -22919.7399 297.5259 -28430.6958 -22903.6219 298.9662 -28.1409 3.1212 91155.9597 4.8464 3.6666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 11000 WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11100 0.044725 32.0758 -27.5582 32.0758 -348.526 -409.515 -27.5582 -409.515 -230.41 GPRESSURE: 11100 146.138 117.185 -91.0747 73.7861 -366.728 -492.156 -105.22 -317.465 -236.381 PRESSAVG: 11100 -19.0367 14.515 -83.5867 14.515 -69.0674 -181.152 -83.5867 -181.152 86.5471 GPRESSAVG: 11100 -14.6457 25.8368 -87.6367 9.29545 -78.5752 -192.481 -87.3559 -169.409 94.3767 ENERGY: 11100 67.0276 132.0193 316.7439 0.0000 -32158.3288 3132.7339 0.0000 0.0000 5540.0641 -22969.7400 299.0974 -28509.8041 -22953.6602 298.6163 -192.9639 -152.3238 91012.2186 -0.5190 0.3853 PRESSURE: 11200 501.289 181.613 89.3172 181.613 120.847 -471.102 89.3172 -471.102 113.463 GPRESSURE: 11200 511.185 132.125 -64.444 -8.05165 112.805 -335.529 103.551 -498.102 202.218 PRESSAVG: 11200 169.698 113.306 6.04046 113.306 7.25762 -32.363 6.04046 -32.363 -147.987 GPRESSAVG: 11200 165.757 110.872 -1.95849 102.653 12.5444 -25.6623 9.80385 -42.2321 -147.214 ENERGY: 11200 55.3011 133.8919 316.2669 0.0000 -32273.7489 3194.3675 0.0000 0.0000 5597.4649 -22976.4566 302.1964 -28573.9216 -22962.9489 297.7005 245.1997 275.4028 90497.5083 9.6561 10.3626 WRITING COORDINATES TO DCD FILE AT STEP 11250 PRESSURE: 11300 132.462 90.3824 354.014 90.3824 158.955 19.489 354.014 19.489 464.191 GPRESSURE: 11300 286.987 21.4903 468.61 91.5875 161.521 327.552 112.865 -33.9208 445.753 PRESSAVG: 11300 -53.2791 91.2199 90.8907 91.2199 227.176 -108.861 90.8907 -108.861 -56.1301 GPRESSAVG: 11300 -53.952 94.7867 98.1942 92.0828 230.559 -114.85 88.9021 -120.646 -59.2108 ENERGY: 11300 56.3510 144.9746 318.8755 0.0000 -32166.0061 3185.5743 0.0000 0.0000 5606.3530 -22853.8777 302.6762 -28460.2307 -22842.0376 300.2868 251.8695 298.0871 90809.0104 39.2558 39.1322 PRESSURE: 11400 -191.746 -86.7673 115.806 -86.7673 -3.82073 -106.321 115.806 -106.321 957.575 GPRESSURE: 11400 -19.4367 -94.2323 65.0713 -59.0047 -79.186 -283.667 121.049 -6.00391 911.617 PRESSAVG: 11400 -165.498 61.9608 -87.0161 61.9608 -110.661 37.9628 -87.0161 37.9628 318.298 GPRESSAVG: 11400 -168.619 61.3758 -80.3715 67.621 -107.725 45.6737 -92.6571 47.9781 316.83 ENERGY: 11400 59.0375 134.7610 318.7914 0.0000 -32168.9156 3216.6014 0.0000 0.0000 5562.3934 -22877.3310 300.3029 -28439.7244 -22867.8466 300.4065 254.0027 270.9980 91008.7382 14.0463 13.4954 PRESSURE: 11500 -32.6823 184.685 520.581 184.685 -169.901 -348.806 520.581 -348.806 -207.522 GPRESSURE: 11500 -109.197 42.1634 595.846 258.41 -72.6343 -362.43 265.328 -281.594 -142.863 PRESSAVG: 11500 -81.2777 85.1757 152.806 85.1757 137.413 16.5685 152.806 16.5685 75.7212 GPRESSAVG: 11500 -79.8093 76.3124 142.27 96.3691 128.759 7.18613 157.51 23.1026 81.5846 ENERGY: 11500 64.4564 138.4481 323.5165 0.0000 -32315.3782 3160.4111 0.0000 0.0000 5600.0363 -23028.5097 302.3352 -28628.5460 -23014.1000 298.9692 -136.7017 -108.2314 91192.2338 43.9520 43.5115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11600 -99.9143 504.508 -311.768 504.508 -84.5052 -25.6903 -311.768 -25.6903 -226.628 GPRESSURE: 11600 -77.7852 468.725 -212.096 500.717 -31.3972 -104.414 -375.493 67.509 -211.92 PRESSAVG: 11600 -128.686 154.549 -41.8206 154.549 25.0918 -217.979 -41.8206 -217.979 120.873 GPRESSAVG: 11600 -132.698 159.606 -37.0873 152.283 34.9618 -214.118 -44.0793 -222.365 119.25 ENERGY: 11600 55.1960 151.2358 330.1263 0.0000 -32124.8175 3090.1584 0.0000 0.0000 5497.3443 -23000.7566 296.7911 -28498.1009 -22991.1622 296.4662 -137.0157 -107.0342 91005.8734 5.7599 7.1710 PRESSURE: 11700 -285.59 -80.8424 336.409 -80.8424 -317.401 -366.024 336.409 -366.024 188.656 GPRESSURE: 11700 -254.008 126.311 401.205 -284.533 -202.301 -501.837 194.874 -355.513 133.648 PRESSAVG: 11700 8.28794 94.103 -145.753 94.103 78.7254 -5.27853 -145.753 -5.27853 12.9717 GPRESSAVG: 11700 11.1531 96.2447 -147.942 88.2031 76.3134 -0.582626 -141.116 -7.19981 13.2881 ENERGY: 11700 55.0852 142.6300 324.8826 0.0000 -32039.4978 3069.1539 0.0000 0.0000 5461.8940 -22985.8521 294.8772 -28447.7461 -22973.0986 295.2110 -138.1116 -107.5537 91097.8286 33.3283 33.5849 WRITING COORDINATES TO DCD FILE AT STEP 11750 PRESSURE: 11800 285.755 -291.501 216.232 -291.501 334.533 354.483 216.232 354.483 100.385 GPRESSURE: 11800 450.913 -160.427 225.543 -356.235 263.559 454.459 165.682 282.176 95.5311 PRESSAVG: 11800 -141.69 -39.0006 131.831 -39.0006 22.2974 -92.6983 131.831 -92.6983 29.4466 GPRESSAVG: 11800 -139.813 -33.2538 136.228 -43.1707 18.9486 -95.7556 129.62 -90.8847 32.4526 ENERGY: 11800 48.7067 119.2374 325.6360 0.0000 -32152.8901 3196.5034 0.0000 0.0000 5501.1203 -22961.6862 296.9949 -28462.8065 -22944.7356 297.1358 240.2243 270.0011 90902.3812 -29.9820 -29.4704 PRESSURE: 11900 -111.255 42.7639 34.4307 42.7639 303.125 179.259 34.4307 179.259 183.417 GPRESSURE: 11900 -114.906 77.9892 69.6956 157.839 412.115 95.7738 211.542 286.23 200.518 PRESSAVG: 11900 -36.8004 58.1711 -2.54593 58.1711 55.2296 171.54 -2.54593 171.54 57.4946 GPRESSAVG: 11900 -34.819 58.1635 -4.25297 71.0623 59.6926 169.472 -1.00264 174.908 50.2732 ENERGY: 11900 48.5513 132.8957 332.2744 0.0000 -32076.7096 3168.8662 0.0000 0.0000 5465.7316 -22928.3903 295.0844 -28394.1219 -22914.9764 297.8713 125.0956 165.9087 91518.2706 25.3079 25.0489 PRESSURE: 12000 -18.2348 -80.6979 -23.362 -80.6979 -208.291 13.151 -23.362 13.151 215.562 GPRESSURE: 12000 -31.1507 -156.012 -72.6136 -17.3885 -177.261 -75.7169 -113.651 -36.6612 285.002 PRESSAVG: 12000 142.898 -170.542 -51.9723 -170.542 -37.0981 43.8666 -51.9723 43.8666 -140.627 GPRESSAVG: 12000 144.7 -171.404 -55.4909 -179.039 -41.3429 45.511 -47.5028 42.4858 -142.144 TIMING: 12000 CPU: 2202.15, 0.0950739/step Wall: 2936.42, 0.289541/step, 39.3293 hours remaining, 18.584244 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: 12000 61.0020 151.4296 323.4302 0.0000 -32071.6365 3140.9217 0.0000 0.0000 5508.7762 -22886.0767 297.4082 -28394.8529 -22875.4480 298.5916 -3.6546 25.5302 90975.0162 -11.6088 -12.9289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 12000 WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12100 585.472 -268.569 175.047 -268.569 148.547 242.655 175.047 242.655 152.231 GPRESSURE: 12100 674.899 -248.239 56.2666 -235.777 122.937 196.988 152.343 165.418 198.213 PRESSAVG: 12100 -97.1671 39.6847 -20.8572 39.6847 169.505 6.32172 -20.8572 6.32172 -42.9367 GPRESSAVG: 12100 -95.0931 46.2937 -19.1604 31.7231 168.314 7.11025 -31.507 15.7404 -43.1157 ENERGY: 12100 63.6592 140.3186 318.9811 0.0000 -32275.9402 3280.1211 0.0000 0.0000 5521.3887 -22951.4715 298.0892 -28472.8602 -22933.4245 298.5621 295.4165 332.0161 91017.9495 9.8005 10.0351 LDB: ============= START OF LOAD BALANCING ============== 2977.9 LDB: ============== END OF LOAD BALANCING =============== 2977.9 LDB: ============= START OF LOAD BALANCING ============== 2993.68 LDB: TIME 2993.68 LOAD: AVG 10.351 MAX 16.6016 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 3.61961 LDB: TIME 2993.68 LOAD: AVG 10.351 MAX 10.8661 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 3.61961 LDB: ============== END OF LOAD BALANCING =============== 2993.69 PRESSURE: 12200 46.8742 224.857 -122.031 224.857 50.1479 -289.035 -122.031 -289.035 -79.7058 GPRESSURE: 12200 14.265 87.057 -132.965 342.512 21.0097 -281.131 -146.727 -242.53 50.9156 PRESSAVG: 12200 95.4723 -89.3379 -9.5049 -89.3379 18.4805 66.3906 -9.5049 66.3906 -97.5171 GPRESSAVG: 12200 88.242 -110.309 -21.6663 -70.8218 24.2209 63.8651 10.2732 53.9475 -92.3367 ENERGY: 12200 55.6753 127.2574 318.0320 0.0000 -32217.6416 3178.7629 0.0000 0.0000 5528.2482 -23009.6658 298.4595 -28537.9139 -23005.0914 298.6796 5.7721 28.7301 91496.6094 5.4786 6.7087 WRITING COORDINATES TO DCD FILE AT STEP 12250 PRESSURE: 12300 -327.239 2.91455 -19.0492 2.91455 -174.732 -33.1652 -19.0492 -33.1652 35.2643 GPRESSURE: 12300 -274.746 14.8236 100.647 -4.62995 -32.2919 -91.2011 -140.196 32.9862 -31.0372 PRESSAVG: 12300 -82.5087 150.796 -194.694 150.796 -66.7456 17.2882 -194.694 17.2882 21.6576 GPRESSAVG: 12300 -86.4726 165.096 -197.634 140.795 -60.0966 19.6421 -203.77 24.9142 18.8614 ENERGY: 12300 55.3639 119.9322 319.4064 0.0000 -32059.0769 3123.4089 0.0000 0.0000 5517.6260 -22923.3395 297.8860 -28440.9655 -22912.1121 297.7671 -155.5690 -112.6917 91910.9140 -42.5322 -42.5692 PRESSURE: 12400 -593.776 3.35672 -449.014 3.35672 -203.834 145.999 -449.014 145.999 -230.278 GPRESSURE: 12400 -709.82 235.49 -406.674 -309.97 -99.252 95.6157 -453.48 112.172 -112.387 PRESSAVG: 12400 -137.708 -12.9614 -140.551 -12.9614 277.851 67.3377 -140.551 67.3377 -89.2547 GPRESSAVG: 12400 -132.472 -10.8802 -145.529 -11.4823 272.145 70.3483 -134.11 57.2528 -87.7168 ENERGY: 12400 57.4431 130.0075 325.7971 0.0000 -31993.1104 3099.9548 0.0000 0.0000 5493.7501 -22886.1578 296.5970 -28379.9079 -22869.3034 297.9552 -342.6295 -307.1530 92594.6590 16.9630 17.3189 PRESSURE: 12500 83.6903 216.583 -515.189 216.583 266.956 123.929 -515.189 123.929 674.972 GPRESSURE: 12500 80.3804 39.1968 -558.454 417.66 322.419 350.015 -546.277 -8.00615 740.804 PRESSAVG: 12500 -33.3721 -80.17 -34.9267 -80.17 39.3042 76.5942 -34.9267 76.5942 15.3742 GPRESSAVG: 12500 -33.5281 -78.0161 -21.0164 -80.4447 46.0352 66.7971 -42.3311 78.6662 12.4173 ENERGY: 12500 56.6236 122.6047 320.3953 0.0000 -32305.0968 3309.9151 0.0000 0.0000 5505.1655 -22990.3927 297.2133 -28495.5582 -22975.9856 297.9389 341.8729 381.2012 91383.4361 7.1021 8.3081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12600 531.337 162.357 240.913 162.357 -380.859 -69.2365 240.913 -69.2365 -403.895 GPRESSURE: 12600 586.349 102.705 274.077 97.6143 -311.602 -193.692 -87.6479 -72.2953 -448.202 PRESSAVG: 12600 -102.709 -2.18178 21.119 -2.18178 190.056 32.7565 21.119 32.7565 76.2551 GPRESSAVG: 12600 -100.947 -6.38622 9.96934 1.47881 187.794 35.9121 22.9752 26.3402 78.107 ENERGY: 12600 59.4280 145.5241 322.5605 0.0000 -32064.5105 3119.2763 0.0000 0.0000 5432.8818 -22984.8397 293.3109 -28417.7215 -22973.2147 296.9316 -84.4722 -57.8185 91131.4562 54.5339 54.9845 PRESSURE: 12700 176.636 79.2758 111.797 79.2758 -95.8981 -46.2137 111.797 -46.2137 -262.444 GPRESSURE: 12700 351.387 -50.4231 192.963 272.467 -108.711 -87.9631 107.579 12.3786 -328.643 PRESSAVG: 12700 101.622 33.6431 175.045 33.6431 56.0909 -5.67311 175.045 -5.67311 -106.695 GPRESSAVG: 12700 103.256 41.1649 184.419 24.2524 55.8856 -9.17975 174.613 4.47533 -105.874 ENERGY: 12700 61.0634 122.1861 321.2214 0.0000 -32162.0970 3175.4715 0.0000 0.0000 5471.0790 -23011.0756 295.3730 -28482.1546 -23002.2954 299.3794 -60.5685 -28.6558 91187.5296 17.0060 17.7562 WRITING COORDINATES TO DCD FILE AT STEP 12750 PRESSURE: 12800 242.318 390.35 209.527 390.35 -180.177 133.832 209.527 133.832 -534.537 GPRESSURE: 12800 236.635 290.392 262.903 193.211 -128.845 32.3556 217.162 99.2453 -518.635 PRESSAVG: 12800 -27.5332 -37.5005 -27.018 -37.5005 10.4139 -38.1491 -27.018 -38.1491 54.5636 GPRESSAVG: 12800 -26.0576 -50.6195 -34.3668 -18.5337 14.5647 -39.8987 -33.3671 -43.2027 50.8695 ENERGY: 12800 52.0992 127.2303 321.6415 0.0000 -32127.0130 3153.0238 0.0000 0.0000 5485.7255 -22987.2926 296.1638 -28473.0181 -22967.6772 296.1235 -157.4655 -136.9481 92026.1057 12.4814 13.1256 PRESSURE: 12900 -88.8168 348.837 -118.345 348.837 -290.811 25.1999 -118.345 25.1999 -153.58 GPRESSURE: 12900 -125.373 119.523 -49.5795 435.6 -162.679 129.799 -209.034 -32.8142 -180.033 PRESSAVG: 12900 7.4021 132.304 116.013 132.304 31.2577 11.611 116.013 11.611 -69.7586 GPRESSAVG: 12900 11.23 137.941 118.174 117.921 24.1012 7.18698 124.18 16.6551 -65.9677 ENERGY: 12900 64.7891 139.6469 323.3131 0.0000 -32173.8762 3139.4100 0.0000 0.0000 5505.7077 -23001.0094 297.2426 -28506.7171 -22988.0947 297.7300 -177.7357 -156.0281 90988.8613 -10.3663 -10.2121 PRESSURE: 13000 -764.196 -3.31806 75.0977 -3.31806 -874.876 17.7604 75.0977 17.7604 -516.717 GPRESSURE: 13000 -755.206 154.541 134.051 -51.6976 -807.676 179.65 -52.8314 -274.395 -501.742 PRESSAVG: 13000 125.126 39.8957 -105.787 39.8957 65.1563 -110.269 -105.787 -110.269 -163.171 GPRESSAVG: 13000 116.388 45.5214 -107.99 43.1946 67.5176 -108.498 -116.581 -110.821 -158.708 TIMING: 13000 CPU: 2389.06, 0.186908/step Wall: 3185.37, 0.24895/step, 33.7466 hours remaining, 26.321182 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: 13000 70.4918 134.8984 319.1126 0.0000 -31921.2196 2938.1000 0.0000 0.0000 5439.1861 -23019.4308 293.6512 -28458.6168 -23007.8835 296.4981 -718.5966 -688.2079 91142.7368 9.0368 8.3991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 13000 WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13100 -335.527 -84.5486 184.553 -84.5486 18.6649 -210.046 184.553 -210.046 196.746 GPRESSURE: 13100 -320.471 -105.981 278.156 -16.4692 75.9458 -251.23 253.932 -172.439 188.76 PRESSAVG: 13100 195.625 -54.2106 183.785 -54.2106 -68.6775 -77.3575 183.785 -77.3575 -157.869 GPRESSAVG: 13100 205.471 -66.764 185.456 -47.7566 -72.0743 -76.2849 189.126 -80.411 -161.777 ENERGY: 13100 59.7713 132.6500 316.5017 0.0000 -32120.5941 3131.2886 0.0000 0.0000 5503.1346 -22977.2478 297.1037 -28480.3824 -22967.3492 296.4537 -40.0387 -18.5884 91386.5716 -10.3072 -9.4598 PRESSURE: 13200 528.403 -95.6256 -511.141 -95.6256 292.304 116.406 -511.141 116.406 -347.057 GPRESSURE: 13200 641.909 -282.413 -509.368 119.303 301.747 -8.20914 -285.753 312.708 -376.364 PRESSAVG: 13200 37.7286 -23.4574 34.2759 -23.4574 -64.0769 -56.0362 34.2759 -56.0362 63.2648 GPRESSAVG: 13200 39.5954 -9.4424 42.7666 -38.1221 -68.1163 -57.4009 34.1887 -61.5077 66.1672 ENERGY: 13200 54.6362 117.3372 320.0255 0.0000 -32184.1005 3198.1376 0.0000 0.0000 5440.4598 -23053.5041 293.7200 -28493.9639 -23039.9871 295.8424 157.8836 189.0972 90836.4729 12.3055 12.5488 WRITING COORDINATES TO DCD FILE AT STEP 13250 PRESSURE: 13300 -121.366 308.243 -134.559 308.243 -179.612 91.8865 -134.559 91.8865 -349.006 GPRESSURE: 13300 -113.379 401.992 1.16504 224.339 -181.276 80.3567 -321.079 -8.44986 -275.397 PRESSAVG: 13300 -22.6562 -68.1368 -112.176 -68.1368 111.399 39.4119 -112.176 39.4119 -188.043 GPRESSAVG: 13300 -29.6199 -75.2954 -118.965 -52.8567 116.349 35.7233 -104.602 43.4882 -183.736 ENERGY: 13300 62.1981 139.9135 319.6746 0.0000 -32091.2059 3083.9240 0.0000 0.0000 5542.4776 -22943.0181 299.2277 -28485.4957 -22926.9061 298.6870 -216.6616 -190.0177 91006.5747 -33.1000 -32.3357 PRESSURE: 13400 681.3 43.8718 -412.552 43.8718 -15.519 -245.608 -412.552 -245.608 -70.2874 GPRESSURE: 13400 681.102 1.80041 -228.669 2.30733 80.7064 -146.345 -377.167 -309.108 -69.9855 PRESSAVG: 13400 76.4171 177.643 -192.663 177.643 -41.1427 32.0151 -192.663 32.0151 -55.4079 GPRESSAVG: 13400 78.0905 171.905 -201.906 167.258 -43.0338 34.9791 -186.64 27.6269 -55.7919 ENERGY: 13400 60.4939 142.5646 319.9830 0.0000 -32263.8844 3190.8365 0.0000 0.0000 5620.0391 -22929.9674 303.4151 -28550.0064 -22914.8405 301.1758 198.4978 230.6078 90552.6153 -6.7112 -6.9118 PRESSURE: 13500 100.423 -359.256 -393.263 -359.256 549.038 114.106 -393.263 114.106 -456.199 GPRESSURE: 13500 233.426 -517.464 -398.369 -344.309 518.524 185.142 -417.783 91.7228 -430.94 PRESSAVG: 13500 18.2107 -47.9993 -89.348 -47.9993 59.3812 -21.7882 -89.348 -21.7882 -70.5711 GPRESSAVG: 13500 21.177 -49.0921 -79.1531 -30.4804 57.43 -23.8485 -92.397 -11.7752 -71.165 ENERGY: 13500 67.5202 128.7636 318.8839 0.0000 -32214.9683 3227.5920 0.0000 0.0000 5560.9249 -22911.2836 300.2237 -28472.2085 -22898.5668 298.8029 64.4205 107.0034 90711.6209 2.3403 2.4807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13600 -45.7544 -349.823 -107.329 -349.823 -43.2367 347.289 -107.329 347.289 -1.05056 GPRESSURE: 13600 17.1112 -273.058 -72.1438 -162.789 -86.8123 326.653 -81.0387 379.421 77.1166 PRESSAVG: 13600 -153.219 -141.55 -174.848 -141.55 132.069 -25.3931 -174.848 -25.3931 -9.70622 GPRESSAVG: 13600 -150.309 -142.009 -182.559 -154.247 128.677 -21.3849 -170.335 -33.8677 -13.244 ENERGY: 13600 64.5103 131.6286 319.1514 0.0000 -32005.5740 3100.6791 0.0000 0.0000 5580.1063 -22809.4983 301.2592 -28389.6046 -22802.4170 298.1493 -30.0139 2.4718 91334.9674 -10.2853 -11.6253 PRESSURE: 13700 -1049.24 -31.1169 -143.79 -31.1169 -74.1529 441.311 -143.79 441.311 -603.891 GPRESSURE: 13700 -949.291 51.2702 -192.558 -16.2232 5.23073 418.14 -128.109 490.193 -689.616 PRESSAVG: 13700 -140.091 27.8351 52.9498 27.8351 131.244 5.21135 52.9498 5.21135 43.1917 GPRESSAVG: 13700 -137.761 22.6911 67.2621 34.1358 138.022 6.04353 48.8565 13.4539 38.7655 ENERGY: 13700 63.3043 127.9774 320.4733 0.0000 -31923.6087 3001.6179 0.0000 0.0000 5549.4466 -22860.7893 299.6040 -28410.2358 -22846.6464 301.3634 -575.7628 -544.5588 91408.2961 11.4482 13.0090 WRITING COORDINATES TO DCD FILE AT STEP 13750 PRESSURE: 13800 -105.838 -88.6401 -194.253 -88.6401 -287.728 10.6751 -194.253 10.6751 -401.974 GPRESSURE: 13800 17.7121 77.5095 20.9535 -302.168 -346.927 -67.6803 -431.768 24.9897 -378.388 PRESSAVG: 13800 -172.395 -82.317 28.5782 -82.317 266.325 -78.5569 28.5782 -78.5569 -7.91687 GPRESSAVG: 13800 -177.39 -73.8274 30.8226 -86.3013 262.332 -80.9534 15.7009 -85.509 1.14706 ENERGY: 13800 58.1114 144.1790 323.9541 0.0000 -32024.1493 3085.9098 0.0000 0.0000 5559.8755 -22852.1195 300.1670 -28411.9950 -22844.9891 300.5109 -265.1798 -235.8676 91726.8172 28.6709 28.6963 PRESSURE: 13900 -145.021 318.71 30.0245 318.71 -387.045 165.643 30.0245 165.643 -254.589 GPRESSURE: 13900 -184.968 283.452 38.3526 391.077 -241.922 384.473 72.2014 -95.9474 -289.099 PRESSAVG: 13900 -24.0258 -163.504 24.6458 -163.504 120.27 -30.4389 24.6458 -30.4389 -145.019 GPRESSAVG: 13900 -22.0932 -166.934 20.7639 -161.105 120.808 -17.4636 31.1062 -38.5029 -150.851 ENERGY: 13900 67.5916 138.8915 325.7946 0.0000 -32105.4091 3143.8557 0.0000 0.0000 5556.4852 -22872.7905 299.9840 -28429.2757 -22860.8907 299.2656 -262.2183 -238.6628 91689.6345 -16.2583 -17.3786 PRESSURE: 14000 -61.6661 303.122 -72.5269 303.122 331.92 92.0239 -72.5269 92.0239 94.0044 GPRESSURE: 14000 -90.9153 135.573 -377.333 371.832 366.798 -15.9598 -60.631 201.136 208.731 PRESSAVG: 14000 -164.577 126.926 -84.667 126.926 191.259 27.1366 -84.667 27.1366 -65.0975 GPRESSAVG: 14000 -166.771 133.265 -72.705 123.093 197.162 11.7806 -94.6485 39.0249 -69.5532 TIMING: 14000 CPU: 2630.72, 0.241659/step Wall: 3470.48, 0.285117/step, 38.5701 hours remaining, 26.796188 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: 14000 53.1244 137.3524 328.2489 0.0000 -32200.1618 3189.3847 0.0000 0.0000 5684.6437 -22807.4077 306.9030 -28492.0514 -22798.1709 298.3867 121.4194 161.5380 90988.2795 -12.8051 -13.0539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 14000 WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14100 -460.138 -523.786 -63.9396 -523.786 -359.377 -95.837 -63.9396 -95.837 -257.762 GPRESSURE: 14100 -454.378 -439.888 -33.9355 -447.766 -357.039 -8.02049 112.596 -170.984 -221.244 PRESSAVG: 14100 -307.301 -150.929 57.0006 -150.929 -29.9578 11.2415 57.0006 11.2415 294.338 GPRESSAVG: 14100 -309.57 -158.64 36.2371 -152.158 -38.1105 15.0637 71.2412 14.5986 300.392 ENERGY: 14100 68.6464 132.7269 326.0519 0.0000 -32071.0300 3034.2118 0.0000 0.0000 5631.3311 -22878.0618 304.0248 -28509.3929 -22868.2155 299.4325 -359.0923 -344.2205 90970.3504 -14.3072 -15.7628 LDB: ============= START OF LOAD BALANCING ============== 3511.42 LDB: ============== END OF LOAD BALANCING =============== 3511.42 LDB: ============= START OF LOAD BALANCING ============== 3526.09 LDB: TIME 3526.09 LOAD: AVG 10.6222 MAX 14.6285 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.77614 LDB: TIME 3526.1 LOAD: AVG 10.6222 MAX 11.1207 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.77614 LDB: ============== END OF LOAD BALANCING =============== 3526.1 PRESSURE: 14200 -364.762 -5.60286 -23.2253 -5.60286 -283.537 59.2206 -23.2253 59.2206 -317.283 GPRESSURE: 14200 -392.028 55.6139 125.191 -347.339 -319.503 -59.6638 -143.146 -129.626 -110.505 PRESSAVG: 14200 -126.87 81.8453 61.1926 81.8453 18.5354 -23.7957 61.1926 -23.7957 158.107 GPRESSAVG: 14200 -122.815 88.3094 63.3387 75.3233 14.1154 -31.2831 54.9259 -37.7719 163.613 ENERGY: 14200 61.3387 126.7512 323.7511 0.0000 -32021.8903 3046.7791 0.0000 0.0000 5468.0146 -22995.2556 295.2076 -28463.2702 -22983.7809 297.9007 -321.8608 -274.0121 90885.6180 16.5907 18.3042 WRITING COORDINATES TO DCD FILE AT STEP 14250 PRESSURE: 14300 140.07 -49.1758 1.01953 -49.1758 -282.44 88.5759 1.01953 88.5759 197.409 GPRESSURE: 14300 215.441 -51.973 62.5057 28.8202 -178.465 -84.7925 -25.1971 154.204 128.911 PRESSAVG: 14300 81.2385 -3.29692 42.6475 -3.29692 -78.7432 -142.257 42.6475 -142.257 89.8469 GPRESSAVG: 14300 73.3382 -1.68336 47.377 6.23698 -69.291 -140.646 33.5167 -137.34 86.9307 ENERGY: 14300 66.5644 129.6862 323.7495 0.0000 -32265.1111 3217.1369 0.0000 0.0000 5464.9231 -23063.0510 295.0407 -28527.9741 -23051.9042 296.7261 18.3464 55.2957 91203.3197 30.7807 30.3260 PRESSURE: 14400 -869.325 122.62 -347.126 122.62 -348.581 191.738 -347.126 191.738 -219.218 GPRESSURE: 14400 -831.488 161.7 -355.239 -12.5084 -418.279 297.82 -176.664 182.862 -78.9002 PRESSAVG: 14400 -225.307 -81.6681 68.0452 -81.6681 -63.2293 117.464 68.0452 117.464 227.587 GPRESSAVG: 14400 -219.924 -81.4868 57.2607 -82.2149 -64.975 118.236 87.9621 108.064 224.88 ENERGY: 14400 63.9238 125.5757 325.5482 0.0000 -32050.8506 3059.4978 0.0000 0.0000 5443.9790 -23032.3259 293.9100 -28476.3050 -23024.0214 296.8736 -479.0414 -442.8893 91214.1457 -20.3167 -20.0065 PRESSURE: 14500 -129.286 -280.209 180.562 -280.209 -154.823 -179.143 180.562 -179.143 130.972 GPRESSURE: 14500 -119.099 -183.277 74.9493 -180.245 -140.443 -284.358 169.205 -289.202 260.655 PRESSAVG: 14500 58.1288 61.0875 -95.7535 61.0875 -114.097 32.5829 -95.7535 32.5829 -47.1018 GPRESSAVG: 14500 54.075 66.7459 -91.6464 61.4695 -112.899 31.3789 -98.1788 33.5856 -45.3354 ENERGY: 14500 57.9012 142.5494 321.4609 0.0000 -32228.8135 3125.6698 0.0000 0.0000 5478.1083 -23103.1239 295.7525 -28581.2321 -23096.9981 295.7236 -51.0456 0.3708 90924.8039 -34.3566 -34.7200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14600 -386.729 96.7732 -165.842 96.7732 -724.247 -50.5176 -165.842 -50.5176 33.807 GPRESSURE: 14600 -374.731 68.1054 -197.788 2.90748 -625.749 -74.7594 -41.9248 -153.001 -32.6208 PRESSAVG: 14600 -105.763 26.0134 69.1153 26.0134 124.189 -17.6591 69.1153 -17.6591 -19.4497 GPRESSAVG: 14600 -104.536 28.4304 75.0975 22.9322 119.937 -3.39672 57.8749 -17.2658 -15.468 ENERGY: 14600 67.9128 132.3639 319.3329 0.0000 -32091.9670 3095.3510 0.0000 0.0000 5465.8385 -23011.1679 295.0901 -28477.0064 -23005.3294 298.5329 -359.0564 -344.3670 91360.3904 -0.3412 -0.0224 PRESSURE: 14700 -331.493 101.213 174.932 101.213 -638.634 -22.856 174.932 -22.856 -458.599 GPRESSURE: 14700 -278.594 -44.3725 214.143 132.908 -576.606 -0.114553 421.654 35.6658 -441.741 PRESSAVG: 14700 -168.782 147.25 -127.127 147.25 -32.2946 -139.712 -127.127 -139.712 56.4077 GPRESSAVG: 14700 -167.503 136.597 -118.606 151.056 -24.5657 -150.895 -131.233 -126.151 52.2062 ENERGY: 14700 60.3725 145.0384 322.7939 0.0000 -31998.6362 2970.5991 0.0000 0.0000 5513.7882 -22986.0440 297.6788 -28499.8322 -22972.0130 296.6860 -476.2418 -432.3136 90630.3886 -48.2229 -46.6207 WRITING COORDINATES TO DCD FILE AT STEP 14750 PRESSURE: 14800 341.384 215.166 -281.779 215.166 144.202 -345.428 -281.779 -345.428 -296.009 GPRESSURE: 14800 204.721 454.003 -183.003 -82.9583 322.765 -141.854 -197.509 -530.332 -244.038 PRESSAVG: 14800 26.7961 114.199 32.8235 114.199 -81.8174 -110.619 32.8235 -110.619 67.1568 GPRESSAVG: 14800 30.7284 122.966 33.8785 107.003 -82.9039 -115.047 34.0211 -112.611 67.9432 ENERGY: 14800 55.1895 147.2283 325.1394 0.0000 -32114.1503 3137.3395 0.0000 0.0000 5479.9205 -22969.3333 295.8504 -28449.2537 -22955.7571 300.0665 63.1924 94.4825 90799.1210 4.0452 5.2559 PRESSURE: 14900 -253.774 -237.055 248.882 -237.055 152.604 -278.464 248.882 -278.464 268.442 GPRESSURE: 14900 -258.404 -313.217 385.984 -427.776 200.015 -146.975 162.483 -256.855 348.003 PRESSAVG: 14900 11.6481 33.1137 -113.913 33.1137 3.86721 -140.947 -113.913 -140.947 67.1128 GPRESSAVG: 14900 1.80174 23.7543 -121.653 37.6415 11.0706 -132.814 -107.556 -141.007 68.8655 ENERGY: 14900 67.4250 137.2620 321.3266 0.0000 -32214.4375 3219.3167 0.0000 0.0000 5600.5957 -22868.5115 302.3654 -28469.1072 -22856.0782 300.5221 55.7575 96.5381 91004.7209 27.5427 27.2459 PRESSURE: 15000 -391.456 58.2712 69.401 58.2712 -510.63 -150.361 69.401 -150.361 -570.984 GPRESSURE: 15000 -289.198 50.7675 118.018 -147.183 -469.465 -129.099 4.83425 -114.436 -577.62 PRESSAVG: 15000 49.0075 -128.095 78.5202 -128.095 135.224 -76.1455 78.5202 -76.1455 -101.836 GPRESSAVG: 15000 57.7766 -111.925 80.2569 -135.009 129.141 -63.4451 79.0319 -80.456 -103.616 TIMING: 15000 CPU: 2827.38, 0.196668/step Wall: 3706.27, 0.235788/step, 31.8314 hours remaining, 23.274063 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: 15000 61.4219 143.0762 320.9521 0.0000 -32056.2094 3095.4552 0.0000 0.0000 5487.5443 -22947.7598 296.2620 -28435.3040 -22932.1889 300.2330 -491.0231 -445.4275 91883.9377 27.4651 27.7675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 15000 WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15100 310.36 -334.659 179.908 -334.659 -85.2246 -13.2553 179.908 -13.2553 -185.404 GPRESSURE: 15100 334.466 -265.898 103.41 -402.652 41.8228 -66.917 307.489 8.28108 -266.504 PRESSAVG: 15100 128.204 -34.3346 -27.366 -34.3346 84.3608 -85.231 -27.366 -85.231 -161.449 GPRESSAVG: 15100 129.248 -44.5474 -33.134 -24.2603 86.2729 -90.0972 -27.4173 -86.9945 -160.787 ENERGY: 15100 70.0111 134.9619 318.9442 0.0000 -32148.2681 3214.3210 0.0000 0.0000 5501.5164 -22908.5134 297.0163 -28410.0299 -22898.2817 298.2950 13.2437 36.5951 91748.8417 17.0384 18.2445 PRESSURE: 15200 2.89945 -99.9343 210.151 -99.9343 46.1817 279.92 210.151 279.92 119.141 GPRESSURE: 15200 85.4815 121.27 227.98 -247.947 49.8868 324.612 67.3052 360.662 162.826 PRESSAVG: 15200 15.16 -30.9638 -22.1322 -30.9638 -21.8536 -60.3638 -22.1322 -60.3638 -35.6302 GPRESSAVG: 15200 18.9331 -29.5069 -13.0572 -36.0962 -20.9675 -64.0985 -26.6705 -59.4522 -39.9348 ENERGY: 15200 55.0096 123.5899 321.5735 0.0000 -32023.1188 3141.1082 0.0000 0.0000 5498.2835 -22883.5541 296.8418 -28381.8376 -22867.0387 298.5485 56.0742 99.3981 91409.1622 -14.1080 -13.9898 WRITING COORDINATES TO DCD FILE AT STEP 15250 PRESSURE: 15300 -293.952 484.727 174.832 484.727 594.894 -151.843 174.832 -151.843 -42.3799 GPRESSURE: 15300 -229.722 645.537 145.865 419.708 572.815 -129.066 211.961 -98.3166 2.32782 PRESSAVG: 15300 72.6762 7.03132 50.6563 7.03132 -246.143 -177.786 50.6563 -177.786 136.033 GPRESSAVG: 15300 65.6226 -3.42564 43.6171 16.3315 -242.846 -169.444 51.9916 -172.688 139.989 ENERGY: 15300 70.3852 139.1815 320.4278 0.0000 -32153.1970 3228.7672 0.0000 0.0000 5474.3688 -22920.0665 295.5507 -28394.4353 -22901.2560 300.8221 86.1875 115.1402 91241.1750 -12.4782 -12.4115 PRESSURE: 15400 -299.457 531.083 89.4175 531.083 -317.757 -75.0276 89.4175 -75.0276 -557.305 GPRESSURE: 15400 -317.988 431.36 70.5268 676.301 -291.945 -34.1859 139.293 -22.9372 -473.492 PRESSAVG: 15400 157.636 139.425 -133.431 139.425 -44.6558 -15.4416 -133.431 -15.4416 -84.5319 GPRESSAVG: 15400 159.716 156.447 -126.18 118.305 -48.1194 -15.6594 -132.697 -23.5176 -80.1959 ENERGY: 15400 64.5106 144.9245 323.9299 0.0000 -32018.6268 3046.0446 0.0000 0.0000 5479.4243 -22959.7929 295.8236 -28439.2172 -22948.8051 299.9332 -391.5061 -361.1417 91193.2063 9.4829 10.4668 PRESSURE: 15500 -534.15 -79.7015 -209.104 -79.7015 -306.284 170.879 -209.104 170.879 255.197 GPRESSURE: 15500 -546.842 106.565 -274.238 -360.625 -112.194 153.701 -252.066 46.6865 222.997 PRESSAVG: 15500 188.687 130.081 22.4512 130.081 -90.3131 -172.442 22.4512 -172.442 -32.6497 GPRESSAVG: 15500 185.516 123.431 9.81197 138.294 -82.9146 -175.254 26.6171 -175.163 -35.8865 ENERGY: 15500 59.9465 142.5754 318.9877 0.0000 -32136.5051 3098.8901 0.0000 0.0000 5608.3916 -22907.7139 302.7863 -28516.1055 -22893.3292 299.6870 -195.0791 -145.3463 91071.0943 21.9081 22.2382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15600 -687.433 173.683 148.715 173.683 -3.82026 269.99 148.715 269.99 -289.618 GPRESSURE: 15600 -639.892 189.524 164.398 251.625 -80.0821 205.291 324.753 257.339 -165.484 PRESSAVG: 15600 -156.625 83.1968 -63.0001 83.1968 135.678 -34.5457 -63.0001 -34.5457 3.07343 GPRESSAVG: 15600 -150.556 101.563 -52.7492 80.1087 131.219 -36.9384 -71.6675 -36.9331 1.95791 ENERGY: 15600 57.0039 139.0129 324.9930 0.0000 -32079.8841 3037.3956 0.0000 0.0000 5513.6997 -23007.7789 297.6741 -28521.4786 -22989.0765 299.1682 -326.9571 -295.1525 90906.6024 -5.9578 -5.7931 PRESSURE: 15700 11.9276 447.832 254.302 447.832 -270.926 -288.091 254.302 -288.091 -140.597 GPRESSURE: 15700 -6.68283 345.245 262.255 379.595 -156.346 -272.905 231.329 -510.723 -128.865 PRESSAVG: 15700 -18.2172 -10.9153 63.8551 -10.9153 -101.965 -115.893 63.8551 -115.893 108.764 GPRESSAVG: 15700 -17.3219 -16.09 51.8335 -11.3177 -104.548 -116.266 71.4413 -111.471 106.42 ENERGY: 15700 66.1661 122.3958 321.0322 0.0000 -32008.3208 3080.6715 0.0000 0.0000 5509.7788 -22908.2764 297.4624 -28418.0552 -22894.2965 298.4733 -133.1984 -97.2978 90988.7040 -3.8060 -5.1500 WRITING COORDINATES TO DCD FILE AT STEP 15750 PRESSURE: 15800 -790.053 268.971 -5.56936 268.971 -413.534 -118.053 -5.56936 -118.053 188.867 GPRESSURE: 15800 -695.509 215.336 -65.5267 230.058 -426.452 -160.987 -28.6918 23.4938 239.091 PRESSAVG: 15800 -194.198 226.299 26.6722 226.299 91.5512 -87.3926 26.6722 -87.3926 112.804 GPRESSAVG: 15800 -205.467 219.713 33.157 230.678 93.6346 -94.6245 25.7794 -81.2984 121.971 ENERGY: 15800 65.4900 148.6815 321.1954 0.0000 -32204.2876 3112.6445 0.0000 0.0000 5558.1266 -22998.1496 300.0726 -28556.2761 -22980.5683 297.7340 -338.2398 -294.2900 91081.1314 3.3860 3.3797 PRESSURE: 15900 547.263 326.442 -165.671 326.442 -167.051 -206.459 -165.671 -206.459 -251.979 GPRESSURE: 15900 403.382 533.373 -77.4883 -48.1078 -129.763 -258.79 -111.099 -283.052 -54.462 PRESSAVG: 15900 -5.54929 69.1251 -124.635 69.1251 -147.68 -42.16 -124.635 -42.16 188.953 GPRESSAVG: 15900 -4.7494 68.6217 -126.995 67.3171 -153.265 -43.6305 -120.758 -44.0086 191.624 ENERGY: 15900 57.7283 146.6193 321.0696 0.0000 -32187.5553 3133.1725 0.0000 0.0000 5548.0535 -22980.9122 299.5288 -28528.9656 -22969.2586 297.4196 42.7441 73.0524 90487.8613 11.9078 11.2033 PRESSURE: 16000 -301.167 -106.836 -419.1 -106.836 795.873 -228.391 -419.1 -228.391 -216.819 GPRESSURE: 16000 -352.901 -37.7738 -277.642 -306.655 944.904 -489.372 -503.055 -203.93 -222.952 PRESSAVG: 16000 21.7813 104.022 -144.759 104.022 3.38699 -126.012 -144.759 -126.012 37.0163 GPRESSAVG: 16000 26.7694 103.557 -142.977 110.437 4.73514 -124.439 -143.661 -129.162 30.4169 TIMING: 16000 CPU: 2996.01, 0.168627/step Wall: 4001.4, 0.295131/step, 39.7607 hours remaining, 23.132736 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: 16000 58.7072 126.3820 321.3536 0.0000 -32313.2285 3179.1979 0.0000 0.0000 5589.3593 -23038.2285 301.7588 -28627.5878 -23023.6327 299.5949 92.6287 123.0172 90413.5347 20.7282 20.6405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 16000 WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16100 331.356 281.942 380.123 281.942 -278.793 31.6237 380.123 31.6237 718.213 GPRESSURE: 16100 492.265 253.551 354.036 257.397 -273.962 302.697 297.124 -28.1596 606.842 PRESSAVG: 16100 280.258 66.8479 -124.66 66.8479 -135.708 -39.7257 -124.66 -39.7257 -60.2634 GPRESSAVG: 16100 277.886 66.4505 -130.552 65.2919 -134.855 -39.3449 -125.732 -36.778 -56.6811 ENERGY: 16100 50.7366 126.2072 322.4535 0.0000 -32233.1426 3248.1408 0.0000 0.0000 5439.6417 -23045.9627 293.6758 -28485.6045 -23034.8005 298.7806 256.9252 275.0481 91663.9462 28.0956 28.7836 LDB: ============= START OF LOAD BALANCING ============== 4039.37 LDB: ============== END OF LOAD BALANCING =============== 4039.37 LDB: ============= START OF LOAD BALANCING ============== 4054.93 LDB: TIME 4054.93 LOAD: AVG 12.0791 MAX 15.9112 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 4.55388 LDB: TIME 4054.93 LOAD: AVG 12.0791 MAX 12.6607 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 4.55388 LDB: ============== END OF LOAD BALANCING =============== 4054.94 PRESSURE: 16200 -334.05 11.5316 -274.613 11.5316 -844.602 6.92533 -274.613 6.92533 -608.474 GPRESSURE: 16200 -251.47 161.411 -194.716 -170.627 -758.38 84.2006 -386.435 1.68553 -649.661 PRESSAVG: 16200 2.34651 112.955 172.103 112.955 -99.6019 73.9353 172.103 73.9353 -14.7071 GPRESSAVG: 16200 -5.85963 109.112 171.627 119.503 -98.0406 87.2437 168.981 54.3846 -12.4004 ENERGY: 16200 61.3068 126.0186 320.9246 0.0000 -32087.9747 3000.1358 0.0000 0.0000 5488.6592 -23090.9296 296.3222 -28579.5889 -23077.3296 296.8808 -595.7088 -553.1704 91693.0578 -37.3208 -38.7669 WRITING COORDINATES TO DCD FILE AT STEP 16250 PRESSURE: 16300 -398.507 -19.6287 -192.713 -19.6287 406.329 -88.6323 -192.713 -88.6323 -100.325 GPRESSURE: 16300 -330.079 -232.727 -154.157 231.868 483.667 -150.784 -218.929 -208.863 -127.543 PRESSAVG: 16300 -14.6719 66.0827 -92.5341 66.0827 84.6821 7.14325 -92.5341 7.14325 -5.65359 GPRESSAVG: 16300 -11.3723 77.9394 -83.3256 42.2504 79.9181 -0.758628 -95.1439 19.9066 -4.52849 ENERGY: 16300 61.7127 137.8100 317.3428 0.0000 -32287.2348 3207.6523 0.0000 0.0000 5505.5405 -23057.1765 297.2336 -28562.7170 -23051.1235 296.1816 -30.8343 8.6814 91297.7910 21.4522 21.3391 PRESSURE: 16400 555.437 -305.58 55.7819 -305.58 -291.112 348.924 55.7819 348.924 292.804 GPRESSURE: 16400 606.116 -382.965 78.3525 -115.66 -297.69 437.028 -43.4534 145.222 310.758 PRESSAVG: 16400 72.4983 -101.431 -126.361 -101.431 85.5355 -54.5784 -126.361 -54.5784 -99.0343 GPRESSAVG: 16400 67.9672 -102.25 -141.64 -93.1164 82.7495 -44.6073 -119.82 -63.8669 -96.2222 ENERGY: 16400 59.9985 125.8137 322.6637 0.0000 -32291.3522 3219.2536 0.0000 0.0000 5569.5008 -22994.1219 300.6867 -28563.6226 -22983.8367 297.9563 185.7094 206.3945 90899.2214 19.6665 18.1648 PRESSURE: 16500 154.582 121.934 -52.2018 121.934 -70.583 -176.173 -52.2018 -176.173 351.665 GPRESSURE: 16500 180.526 -144.761 55.1192 304.661 24.3905 -168.552 -3.2996 -86.3394 311.499 PRESSAVG: 16500 102.171 -88.0486 -56.9367 -88.0486 -137.035 17.3131 -56.9367 17.3131 4.04149 GPRESSAVG: 16500 111.52 -92.7067 -49.4532 -79.2989 -139.677 11.0047 -64.4364 28.6363 -4.09321 ENERGY: 16500 55.6916 129.5227 322.6831 0.0000 -32050.4774 3145.8775 0.0000 0.0000 5439.4521 -22957.2505 293.6656 -28396.7026 -22952.1937 296.8333 145.2214 172.1385 90909.3681 -10.2741 -10.7501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16600 -271.801 189.307 -458.443 189.307 15.0938 -107.072 -458.443 -107.072 224.732 GPRESSURE: 16600 -299.519 359.828 -440.07 188.709 269.922 -0.318104 -357.343 -126.145 141.853 PRESSAVG: 16600 -52.2868 57.1529 -146.393 57.1529 153.437 27.2281 -146.393 27.2281 -265.214 GPRESSAVG: 16600 -56.6763 63.2175 -154.913 46.9841 158.719 27.0813 -133.599 26.677 -266.128 ENERGY: 16600 63.9897 127.8585 322.9063 0.0000 -32085.7590 3205.7754 0.0000 0.0000 5404.1153 -22961.1138 291.7578 -28365.2291 -22947.3058 297.0795 -10.6585 37.4189 91662.9012 -54.6878 -54.6951 PRESSURE: 16700 23.7048 421.263 -125.787 421.263 -374.486 -29.8011 -125.787 -29.8011 -68.8738 GPRESSURE: 16700 -32.6798 293.405 -64.9614 492.589 -311.455 -319.618 -36.0665 94.5002 -5.29624 PRESSAVG: 16700 86.6321 203.124 -298.566 203.124 34.047 41.9361 -298.566 41.9361 31.1377 GPRESSAVG: 16700 87.3311 194.545 -291.964 209.613 30.2968 46.1202 -307.604 38.5841 38.1181 ENERGY: 16700 61.0712 151.3287 314.4597 0.0000 -32123.6504 3121.5846 0.0000 0.0000 5476.6199 -22998.5863 295.6722 -28475.2062 -22983.7714 296.5851 -139.8851 -116.4771 91420.5260 50.6056 51.9153 WRITING COORDINATES TO DCD FILE AT STEP 16750 PRESSURE: 16800 -561.6 -49.4188 -284.711 -49.4188 -313.43 446.185 -284.711 446.185 -402.52 GPRESSURE: 16800 -600.53 -114.874 -85.8974 -175.662 -354.227 554.026 -324.922 459.472 -238.997 PRESSAVG: 16800 -69.1868 141.38 -107.562 141.38 47.6283 178.086 -107.562 178.086 -105.09 GPRESSAVG: 16800 -73.7906 142.52 -101.704 136.993 51.2367 171.49 -108.414 180.479 -106.252 ENERGY: 16800 69.5648 136.0691 325.9787 0.0000 -32108.3136 3067.2054 0.0000 0.0000 5512.3947 -22997.1010 297.6036 -28509.4956 -22980.8976 296.3337 -425.8497 -397.9182 91639.3071 -42.2162 -42.9354 PRESSURE: 16900 -122.457 147.09 -35.5827 147.09 -169.236 43.1164 -35.5827 43.1164 327.327 GPRESSURE: 16900 -106.931 174.062 67.9446 304.938 -46.0014 239.13 -201.316 -156.808 249.375 PRESSAVG: 16900 -31.6286 26.2679 -114.85 26.2679 -109.913 143.465 -114.85 143.465 38.8653 GPRESSAVG: 16900 -26.6356 22.086 -120.179 30.6443 -118.316 150.246 -107.946 133.535 41.1212 ENERGY: 16900 59.1189 125.3126 331.6621 0.0000 -32171.7630 3160.0598 0.0000 0.0000 5553.4075 -22942.2021 299.8178 -28495.6097 -22928.1894 298.4986 11.8780 32.1478 91200.5410 -34.2253 -34.6103 PRESSURE: 17000 315.079 -105.855 -277.017 -105.855 247.042 -28.95 -277.017 -28.95 116.38 GPRESSURE: 17000 394.717 -292.33 -340.73 -5.99687 241.946 -74.0279 -239.384 -101.117 162.355 PRESSAVG: 17000 56.216 -37.2924 58.9487 -37.2924 11.85 -192.609 58.9487 -192.609 6.0179 GPRESSAVG: 17000 56.3832 -27.9807 59.0244 -37.3365 11.5857 -195.156 56.8784 -186.613 5.18381 TIMING: 17000 CPU: 3212.4, 0.216394/step Wall: 4297.72, 0.296315/step, 39.8379 hours remaining, 26.544937 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: 17000 62.4231 138.1252 323.5679 0.0000 -32081.1274 3194.3815 0.0000 0.0000 5444.3229 -22918.3068 293.9285 -28362.6298 -22902.2289 296.7303 226.1669 266.3394 91275.8222 24.6946 24.3842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 17000 WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17100 -141.566 148.115 -376.774 148.115 -273.213 245.991 -376.774 245.991 -447.097 GPRESSURE: 17100 -164.743 49.0263 -535.003 154.551 -245.82 128.429 -314.501 283.61 -389.895 PRESSAVG: 17100 -172.065 -160.784 -234.881 -160.784 -3.2214 -55.3737 -234.881 -55.3737 13.4235 GPRESSAVG: 17100 -173.732 -162.528 -240.054 -162.495 -3.0527 -56.7376 -224.666 -46.6918 13.5033 ENERGY: 17100 64.7836 138.7575 325.5178 0.0000 -32163.8041 3092.2119 0.0000 0.0000 5567.6145 -22974.9189 300.5848 -28542.5334 -22957.2070 297.9986 -287.2922 -266.8193 91130.0613 -53.9542 -54.4270 PRESSURE: 17200 -74.4201 420.908 378.654 420.908 102.38 311.142 378.654 311.142 -82.2839 GPRESSURE: 17200 -51.558 156.338 321.264 454.417 104.125 103.692 388.325 380.202 50.5425 PRESSAVG: 17200 61.1942 -22.4155 -9.76603 -22.4155 -21.4949 57.0075 -9.76603 57.0075 -93.9679 GPRESSAVG: 17200 65.0228 -26.5418 -11.47 -20.6815 -24.214 61.2168 -24.2484 51.313 -98.4569 ENERGY: 17200 61.3891 124.8002 318.7910 0.0000 -32218.4500 3153.4145 0.0000 0.0000 5563.4343 -22996.6209 300.3591 -28560.0552 -22981.2557 300.7128 -18.1079 34.3698 91047.1897 -18.0896 -19.2160 WRITING COORDINATES TO DCD FILE AT STEP 17250 PRESSURE: 17300 366.983 -21.771 200.977 -21.771 183.768 36.8725 200.977 36.8725 313.193 GPRESSURE: 17300 368.478 83.4252 -62.8046 -349.45 299.533 145.714 170.119 -216.569 334.845 PRESSAVG: 17300 -118.175 21.5394 22.0261 21.5394 147.304 -38.3571 22.0261 -38.3571 -201.196 GPRESSAVG: 17300 -120.796 26.0718 27.0495 20.1899 148.318 -33.7996 17.3672 -38.1289 -199.58 ENERGY: 17300 52.8497 146.0046 322.8160 0.0000 -32312.5588 3240.4500 0.0000 0.0000 5510.8508 -23039.5878 297.5203 -28550.4385 -23029.1697 297.9921 287.9810 334.2854 90612.3391 -57.3554 -57.3526 PRESSURE: 17400 -124.676 118.695 -56.5624 118.695 417.287 302.195 -56.5624 302.195 -384.09 GPRESSURE: 17400 -27.2452 63.0106 -13.5962 109.132 341.616 335.266 81.1182 143.188 -294.583 PRESSAVG: 17400 -89.1815 -182.199 28.7522 -182.199 116.234 18.1199 28.7522 18.1199 94.4492 GPRESSAVG: 17400 -89.202 -179.787 30.4599 -189.472 117.262 12.2611 32.5162 23.2595 94.115 ENERGY: 17400 69.4868 139.4500 314.7920 0.0000 -32305.7680 3187.9962 0.0000 0.0000 5585.7099 -23008.3330 301.5617 -28594.0429 -22988.5679 298.4727 -30.4930 6.5957 91215.4225 40.5007 40.7250 PRESSURE: 17500 57.7926 -72.2193 -325.835 -72.2193 714.823 351.17 -325.835 351.17 420.383 GPRESSURE: 17500 89.4381 -74.024 -319.937 -40.6005 811.031 204.565 -422.156 461.612 380.514 PRESSAVG: 17500 26.7035 -5.02199 -152.43 -5.02199 -43.0464 89.9218 -152.43 89.9218 -4.69878 GPRESSAVG: 17500 24.5137 -7.7988 -157.953 5.79439 -41.0278 86.1058 -143.863 78.8556 -6.90512 ENERGY: 17500 55.2786 146.8352 321.9082 0.0000 -32451.0231 3277.0148 0.0000 0.0000 5517.1154 -23132.8710 297.8585 -28649.9864 -23119.4301 298.3171 397.6659 426.9943 90622.9902 -7.0139 -7.8064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17600 -646.804 37.5273 -72.1961 37.5273 -434.763 169.088 -72.1961 169.088 -117.383 GPRESSURE: 17600 -597.572 119.318 -91.525 -60.5092 -433.776 96.5219 -71.8852 95.8037 -107.007 PRESSAVG: 17600 -73.1055 -39.4608 -99.0563 -39.4608 -187.971 -65.3485 -99.0563 -65.3485 185.871 GPRESSAVG: 17600 -70.0692 -39.8982 -95.641 -41.4361 -195.246 -70.4202 -111.469 -61.7331 190.241 ENERGY: 17600 65.6236 135.4184 324.2028 0.0000 -32244.9680 3090.5670 0.0000 0.0000 5600.4569 -23028.6993 302.3579 -28629.1562 -23013.5956 298.9258 -399.6500 -379.4520 91026.5304 -25.0685 -25.0246 PRESSURE: 17700 -128.936 205.35 -120.71 205.35 -413.202 -41.9961 -120.71 -41.9961 610.744 GPRESSURE: 17700 32.33 381.433 -163.018 128.479 -522.166 31.3006 -148.375 -191.717 597.327 PRESSAVG: 17700 -102.584 66.9292 -56.6909 66.9292 -192.352 -77.402 -56.6909 -77.402 298.074 GPRESSAVG: 17700 -101.283 62.9285 -54.6988 63.7796 -186.229 -65.939 -53.7933 -84.916 291.976 ENERGY: 17700 59.6892 134.6755 330.2621 0.0000 -32280.0788 3151.9641 0.0000 0.0000 5595.3596 -23008.1284 302.0827 -28603.4879 -22999.8386 299.1145 22.8686 35.8304 90817.4854 1.0458 1.4880 WRITING COORDINATES TO DCD FILE AT STEP 17750 PRESSURE: 17800 -622.895 149.324 -490.837 149.324 -393.717 -251.128 -490.837 -251.128 -39.6108 GPRESSURE: 17800 -574.208 88.1372 -276.276 223.609 -253.286 -280.248 -559.771 -254.578 -133.522 PRESSAVG: 17800 -7.26899 65.3834 -54.4444 65.3834 -58.7297 -111.76 -54.4444 -111.76 138.904 GPRESSAVG: 17800 -9.06511 61.0809 -52.4542 71.8039 -54.9211 -120.145 -52.769 -96.4973 138.287 ENERGY: 17800 63.1858 137.2203 323.4383 0.0000 -32183.1386 3132.2343 0.0000 0.0000 5532.0159 -22995.0441 298.6629 -28527.0600 -22979.2891 297.9518 -352.0742 -320.3389 91766.6991 24.3018 24.7670 PRESSURE: 17900 -401.214 423.252 -238.34 423.252 -116.607 306.883 -238.34 306.883 221.807 GPRESSURE: 17900 -432.343 286.507 -168.535 302.534 -50.3814 485.145 -124.783 220.56 252.22 PRESSAVG: 17900 -160.016 32.7786 -109.689 32.7786 -65.0775 82.3776 -109.689 82.3776 167.453 GPRESSAVG: 17900 -161.294 38.1948 -113.044 24.3791 -66.2059 89.2528 -110.385 66.1693 173.352 ENERGY: 17900 68.4370 144.6471 324.4477 0.0000 -32157.4047 3222.2660 0.0000 0.0000 5421.3552 -22976.2517 292.6886 -28397.6069 -22968.8994 299.6454 -98.6712 -76.8348 91830.5218 -19.2135 -18.0494 PRESSURE: 18000 -85.5846 -17.5894 354.037 -17.5894 -555.453 -66.9238 354.037 -66.9238 -49.8656 GPRESSURE: 18000 -86.2729 -35.1536 377.569 17.6635 -384.211 -166.858 222.242 -147.427 -112.298 PRESSAVG: 18000 -19.7407 -58.7517 76.0774 -58.7517 13.0615 36.9244 76.0774 36.9244 113.624 GPRESSAVG: 18000 -16.762 -62.817 71.6409 -55.9736 6.20863 25.0567 75.333 45.8955 115.996 TIMING: 18000 CPU: 3442.66, 0.23025/step Wall: 4586.58, 0.288861/step, 38.7555 hours remaining, 26.748032 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: 18000 73.7066 133.3360 326.4575 0.0000 -32282.1002 3180.2790 0.0000 0.0000 5603.3827 -22964.9383 302.5159 -28568.3210 -22952.7758 300.0788 -230.3010 -194.2605 91240.6733 35.6482 35.1474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 18000 WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18100 442.73 -8.29189 22.276 -8.29189 -264.529 124.179 22.276 124.179 -713.492 GPRESSURE: 18100 557.853 -129.753 -48.917 21.3463 -293.994 4.16413 -31.8303 200.889 -707.74 PRESSAVG: 18100 272.231 -91.1105 114.431 -91.1105 -58.5966 8.7329 114.431 8.7329 -219.265 GPRESSAVG: 18100 278.134 -88.6475 120.67 -87.8216 -65.8343 9.53993 114.166 14.6759 -222.41 ENERGY: 18100 70.1741 130.8631 320.9932 0.0000 -32141.8051 3151.3247 0.0000 0.0000 5593.0737 -22875.3763 301.9593 -28468.4500 -22861.3164 301.0411 -178.4303 -147.9606 91111.6592 -1.8768 -3.3700 LDB: ============= START OF LOAD BALANCING ============== 4646.85 LDB: ============== END OF LOAD BALANCING =============== 4646.85 LDB: ============= START OF LOAD BALANCING ============== 4658.94 LDB: TIME 4658.94 LOAD: AVG 9.45312 MAX 11.9104 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.05994 LDB: TIME 4658.94 LOAD: AVG 9.45312 MAX 9.91579 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.05994 LDB: ============== END OF LOAD BALANCING =============== 4658.94 PRESSURE: 18200 202.781 256.624 46.9145 256.624 -164.371 78.7154 46.9145 78.7154 34.157 GPRESSURE: 18200 286.621 306.683 213.111 158.007 -67.4709 168.372 91.724 239.105 -8.97145 PRESSAVG: 18200 203.444 -49.0349 -0.00452296 -49.0349 -156.595 65.9481 -0.00452296 65.9481 0.463634 GPRESSAVG: 18200 196.808 -53.061 7.52244 -48.8164 -149.285 76.6448 -2.38985 59.674 0.413837 ENERGY: 18200 58.8718 141.3677 315.9788 0.0000 -32059.7709 3093.3781 0.0000 0.0000 5608.0243 -22842.1502 302.7665 -28450.1745 -22831.4212 301.5165 24.1892 70.0597 90884.2376 15.7711 15.9791 WRITING COORDINATES TO DCD FILE AT STEP 18250 PRESSURE: 18300 155.776 -134.639 84.6548 -134.639 -183.977 -353.176 84.6548 -353.176 153.226 GPRESSURE: 18300 268.89 -37.299 327.343 -11.1941 -243.355 -528.891 -64.6196 -130.319 194.56 PRESSAVG: 18300 64.4407 -26.2321 -101.935 -26.2321 -31.0484 -11.682 -101.935 -11.682 -8.30144 GPRESSAVG: 18300 67.1067 -13.8812 -110.723 -31.102 -36.7716 -25.949 -100.802 -1.61759 -10.7313 ENERGY: 18300 50.0194 142.0685 317.4947 0.0000 -32054.7020 3113.5220 0.0000 0.0000 5511.4236 -22920.1738 297.5512 -28431.5974 -22906.3860 299.0302 41.6748 73.3652 91029.6705 8.3636 6.5346 PRESSURE: 18400 -73.5729 -124.769 251.167 -124.769 238.742 -202.078 251.167 -202.078 -346.297 GPRESSURE: 18400 -99.6679 -119.994 112.747 -105.404 313.647 -82.3088 258.307 -122.284 -322.894 PRESSAVG: 18400 -78.8333 26.9502 -127.699 26.9502 81.5701 93.9525 -127.699 93.9525 -23.5066 GPRESSAVG: 18400 -74.318 18.9884 -122.422 35.1694 82.208 99.9773 -130.323 89.8616 -28.4257 ENERGY: 18400 64.3211 123.8257 318.1751 0.0000 -32027.9289 3101.0462 0.0000 0.0000 5518.3895 -22902.1713 297.9273 -28420.5608 -22885.6887 299.0684 -60.3760 -36.3048 91066.5676 -6.9233 -6.8452 PRESSURE: 18500 228.525 23.6923 256.895 23.6923 -424.629 149.41 256.895 149.41 77.9436 GPRESSURE: 18500 269.149 13.7739 217.297 -57.9048 -483.476 74.2619 194.631 126.399 205.363 PRESSAVG: 18500 313.399 94.4744 26.2137 94.4744 -191.879 46.2597 26.2137 46.2597 -164.334 GPRESSAVG: 18500 307.801 92.9531 28.1523 94.3027 -192.499 40.0522 25.495 44.5922 -158.305 ENERGY: 18500 61.2440 131.4664 317.8729 0.0000 -32102.7916 3104.1464 0.0000 0.0000 5496.1608 -22991.9012 296.7272 -28488.0620 -22977.1511 297.5159 -39.3869 -2.9882 90832.1097 -14.2713 -14.3343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18600 57.5258 -125.735 -116.705 -125.735 174.034 -289.972 -116.705 -289.972 -270.405 GPRESSURE: 18600 131.904 -149.554 -161.986 -170.92 231.423 -222.263 1.29335 -304.359 -315.131 PRESSAVG: 18600 172.263 -136.962 -26.6751 -136.962 -36.8687 23.356 -26.6751 23.356 -168.604 GPRESSAVG: 18600 170.611 -137.277 -36.1663 -150.875 -37.3286 38.8177 -31.8528 18.079 -167.639 ENERGY: 18600 48.4405 130.9700 322.0062 0.0000 -31994.2474 3061.1463 0.0000 0.0000 5467.2896 -22964.3948 295.1685 -28431.6844 -22952.8034 298.6640 -12.9485 16.0653 90823.3095 -11.0699 -11.4522 PRESSURE: 18700 266.014 -149.943 -384.853 -149.943 -254.84 -56.0028 -384.853 -56.0028 -135.258 GPRESSURE: 18700 243.697 -138.678 -441.886 -118.356 -183.62 -167.724 -338.78 -162.114 -69.9262 PRESSAVG: 18700 -19.9597 -44.5772 4.44729 -44.5772 262.918 -79.1989 4.44729 -79.1989 -82.9973 GPRESSAVG: 18700 -20.8643 -43.4254 8.1172 -31.7338 262.39 -82.7262 14.3352 -76.3542 -78.9222 ENERGY: 18700 66.1170 141.1267 317.9187 0.0000 -32154.3475 3143.4358 0.0000 0.0000 5543.5752 -22942.1740 299.2870 -28485.7492 -22936.3802 299.3402 -41.3610 -3.2829 90901.4697 53.3202 54.2013 WRITING COORDINATES TO DCD FILE AT STEP 18750 PRESSURE: 18800 518.01 152.215 -281.687 152.215 25.0621 39.2603 -281.687 39.2603 354.35 GPRESSURE: 18800 540.988 343.182 -298.302 140.914 170.016 -119.312 -255.864 99.364 317.338 PRESSAVG: 18800 35.1527 100.47 -140.809 100.47 35.9482 56.5686 -140.809 56.5686 -82.1455 GPRESSAVG: 18800 39.5744 108.112 -131.961 94.7587 34.3152 44.9806 -145.646 58.0617 -85.2954 ENERGY: 18800 64.0496 140.6186 325.2659 0.0000 -32210.6813 3229.3520 0.0000 0.0000 5564.7000 -22886.6953 300.4275 -28451.3953 -22876.8722 297.7430 299.1405 342.7805 90838.5672 -3.6815 -3.8019 PRESSURE: 18900 432.321 27.5573 -133.458 27.5573 -263.632 202.679 -133.458 202.679 243.504 GPRESSURE: 18900 329.903 24.8485 -29.5992 -0.902682 -84.9546 48.7808 15.9479 254.013 261.161 PRESSAVG: 18900 -139.95 -94.0271 -77.2097 -94.0271 234.23 -9.36995 -77.2097 -9.36995 -24.9512 GPRESSAVG: 18900 -145.379 -103.359 -84.7313 -90.3735 244.65 4.37739 -71.3058 -9.7401 -29.6386 ENERGY: 18900 71.5571 130.1959 320.1351 0.0000 -32180.9864 3186.3005 0.0000 0.0000 5525.4585 -22947.3394 298.3089 -28472.7979 -22940.5071 296.7800 137.3976 168.7032 91028.1085 23.1095 23.2106 PRESSURE: 19000 495.68 112.758 -30.9186 112.758 113.752 172.59 -30.9186 172.59 -297.781 GPRESSURE: 19000 531.657 -74.1094 -67.1484 -64.8348 183.388 88.8879 -135.679 508.145 -301.17 PRESSAVG: 19000 14.1294 -68.4653 37.3744 -68.4653 -21.0396 12.6716 37.3744 12.6716 -19.7295 GPRESSAVG: 19000 23.3329 -64.5381 27.1004 -73.8692 -28.2809 10.7257 40.2402 8.71693 -22.5486 TIMING: 19000 CPU: 3640.63, 0.197976/step Wall: 4877.72, 0.291144/step, 38.981 hours remaining, 24.686874 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: 19000 65.1310 133.4359 317.7016 0.0000 -32179.7254 3197.4388 0.0000 0.0000 5443.8032 -23022.2148 293.9005 -28466.0180 -23006.9896 296.6378 103.8834 137.9585 91173.9015 -8.8799 -9.1655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 19000 WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19100 385.777 66.1272 -236.433 66.1272 -155.127 -284.346 -236.433 -284.346 -32.8692 GPRESSURE: 19100 397.082 277.442 -217.733 28.7873 -13.45 -270.172 -305.463 -132.352 -63.3364 PRESSAVG: 19100 184.576 68.5765 -13.6526 68.5765 -35.6144 -134.482 -13.6526 -134.482 -131.303 GPRESSAVG: 19100 179.242 62.0185 -1.85844 71.2454 -33.0057 -127.146 -13.6934 -127.907 -126.716 ENERGY: 19100 51.1947 136.6504 313.6741 0.0000 -32183.0538 3199.5396 0.0000 0.0000 5550.4744 -22931.5206 299.6595 -28481.9950 -22927.3792 298.8893 65.9267 106.7650 91729.2784 5.8862 6.5065 PRESSURE: 19200 34.7288 419.733 -252.315 419.733 -138.691 247.807 -252.315 247.807 542.227 GPRESSURE: 19200 15.9047 377.666 -237.065 294.738 -8.27458 296.069 -238.853 211.658 474.795 PRESSAVG: 19200 188.411 131.123 -75.7765 131.123 -5.99123 -22.716 -75.7765 -22.716 -78.491 GPRESSAVG: 19200 189.295 138.133 -81.1779 135.139 -13.4559 -28.367 -74.6313 -30.6976 -74.5483 ENERGY: 19200 54.5152 152.8159 314.7946 0.0000 -32185.7165 3197.7237 0.0000 0.0000 5437.2915 -23028.5755 293.5489 -28465.8670 -23021.2466 298.1852 146.0883 160.8085 91384.5783 34.6429 33.7636 WRITING COORDINATES TO DCD FILE AT STEP 19250 PRESSURE: 19300 -137.178 479.18 338.389 479.18 -961.991 156.525 338.389 156.525 -432.857 GPRESSURE: 19300 -124.247 573.97 507.698 435.31 -882.644 112.915 197.496 281.01 -382.414 PRESSAVG: 19300 197.11 61.6049 -165.043 61.6049 -216.015 -109.302 -165.043 -109.302 24.6052 GPRESSAVG: 19300 192.652 57.2994 -152.62 50.2972 -209.348 -115.513 -169.96 -101.326 24.0679 ENERGY: 19300 56.1515 142.1549 323.2732 0.0000 -32109.9448 3056.1745 0.0000 0.0000 5560.5127 -22971.6780 300.2014 -28532.1907 -22961.2624 297.1740 -510.6751 -463.1017 92104.3487 1.9000 2.4573 PRESSURE: 19400 412.86 -70.8766 -16.9933 -70.8766 632.368 371.95 -16.9933 371.95 -84.0755 GPRESSURE: 19400 418.823 6.6734 160.098 -105.85 686.314 579.625 -84.6536 -20.789 -23.2146 PRESSAVG: 19400 248.995 44.2864 -8.29292 44.2864 -95.0977 201.034 -8.29292 201.034 -193.394 GPRESSAVG: 19400 255.937 47.0033 -12.2425 50.4418 -101.956 192.541 -1.36733 208.714 -195.942 ENERGY: 19400 53.4830 118.5719 323.9062 0.0000 -32319.1763 3254.9686 0.0000 0.0000 5520.7429 -23047.5037 298.0543 -28568.2466 -23035.5395 296.1381 320.3840 360.6407 91279.5663 -13.1658 -13.9868 PRESSURE: 19500 133.634 -450.402 198.782 -450.402 189.62 29.4506 198.782 29.4506 257.374 GPRESSURE: 19500 241.069 -574.371 127.186 -324.28 202.585 -7.78463 196.563 -51.0372 238.797 PRESSAVG: 19500 111.866 -86.4822 -21.7623 -86.4822 36.4914 -131.773 -21.7623 -131.773 -128.977 GPRESSAVG: 19500 103.131 -87.0992 -30.9625 -78.887 40.7661 -121.432 -20.9836 -143.711 -124.511 ENERGY: 19500 51.6714 127.2171 324.9441 0.0000 -32304.8548 3196.8265 0.0000 0.0000 5540.6293 -23063.5664 299.1279 -28604.1957 -23055.8602 295.8612 193.5426 227.4836 91018.3474 6.4601 6.4621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19600 -40.23 -319.074 -493.945 -319.074 -348.779 -44.9747 -493.945 -44.9747 -214.052 GPRESSURE: 19600 17.2019 -293.187 -481.064 -379.909 -351.12 -133.267 -433.27 34.0797 -224.778 PRESSAVG: 19600 44.8571 58.7944 -158.139 58.7944 15.2361 18.898 -158.139 18.898 -84.1839 GPRESSAVG: 19600 49.2387 54.4756 -150.258 62.2449 19.2122 12.5955 -163.2 21.0999 -91.7934 ENERGY: 19600 55.5420 130.4004 316.1298 0.0000 -32215.8155 3091.9505 0.0000 0.0000 5595.8029 -23025.9899 302.1067 -28621.7929 -23014.5124 297.6841 -201.0202 -186.2320 91059.2893 -8.0303 -7.7808 PRESSURE: 19700 -219.889 103.949 -44.7479 103.949 -171.032 -225.78 -44.7479 -225.78 208.687 GPRESSURE: 19700 -144.993 140.836 -8.2065 -156.234 -51.2353 -262.981 184.167 -40.0537 175.036 PRESSAVG: 19700 -5.50502 -58.327 -26.9976 -58.327 141.495 -83.8027 -26.9976 -83.8027 -124.418 GPRESSAVG: 19700 -9.39226 -61.2374 -30.4689 -72.2083 141.554 -79.7036 -16.8869 -84.6024 -120.74 ENERGY: 19700 53.9589 124.2946 315.3799 0.0000 -31925.5468 3051.3428 0.0000 0.0000 5471.1324 -22909.4383 295.3759 -28380.5706 -22896.6272 295.5549 -60.7444 -7.0641 90838.9037 3.8572 3.8073 WRITING COORDINATES TO DCD FILE AT STEP 19750 PRESSURE: 19800 -171.799 -22.8254 166.685 -22.8254 -344.588 -409.433 166.685 -409.433 377.801 GPRESSURE: 19800 -104.858 96.6623 172.654 -17.2791 -280.046 -587.613 222.194 -264.212 422.234 PRESSAVG: 19800 -58.0396 -103.643 -115.325 -103.643 -104.439 -67.1289 -115.325 -67.1289 155.059 GPRESSAVG: 19800 -50.6841 -106.048 -115.077 -96.4443 -107.973 -81.1777 -121.176 -51.7393 147.933 ENERGY: 19800 58.0173 146.6692 317.6547 0.0000 -32000.9666 3092.0366 0.0000 0.0000 5472.0185 -22914.5702 295.4238 -28386.5888 -22901.8336 298.1827 -46.1954 12.4435 90835.2398 -2.4733 -3.5747 PRESSURE: 19900 265.717 319.289 40.018 319.289 105.466 -147.739 40.018 -147.739 160.152 GPRESSURE: 19900 236.989 188.734 277.008 313.067 343.644 -331.472 -42.625 -159.689 63.2037 PRESSAVG: 19900 130.407 120.953 211.916 120.953 -21.9812 -27.9286 211.916 -27.9286 -34.1848 GPRESSAVG: 19900 127.348 121.953 216.794 122.954 -21.7035 -14.2047 209.35 -37.588 -32.3514 ENERGY: 19900 53.5161 136.7654 313.8898 0.0000 -32119.5057 3193.6697 0.0000 0.0000 5561.7191 -22859.9457 300.2665 -28421.6648 -22842.2249 298.8760 177.1115 214.6122 91218.7093 24.7471 24.4312 PRESSURE: 20000 367.617 -350.502 -219.376 -350.502 -200.416 392.769 -219.376 392.769 395.745 GPRESSURE: 20000 344.33 -297.763 -85.2338 -336.124 -45.9994 337.04 -82.1036 343.991 381.874 PRESSAVG: 20000 69.9378 -196.195 -43.2273 -196.195 -76.4159 -149.499 -43.2273 -149.499 47.9448 GPRESSAVG: 20000 61.1482 -189.442 -48.4485 -203.562 -74.4135 -158.836 -33.4248 -148.807 54.4133 TIMING: 20000 CPU: 3835.57, 0.19494/step Wall: 5151.32, 0.273597/step, 36.5555 hours remaining, 24.369705 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: 20000 60.3504 128.2389 316.7822 0.0000 -32111.8676 3179.7362 0.0000 0.0000 5581.4036 -22845.3562 301.3293 -28426.7598 -22832.0835 299.6756 187.6488 226.7346 90959.4239 13.8222 13.7160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 20000 WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20100 -41.5576 -52.0375 -102.867 -52.0375 -569.966 -344.294 -102.867 -344.294 -186.013 GPRESSURE: 20100 1.44857 -82.3982 -63.3757 -108.89 -570.934 -365.269 -25.1922 -285.544 -137.005 PRESSAVG: 20100 -34.7617 -39.267 -41.7434 -39.267 -74.6416 10.2589 -41.7434 10.2589 111.808 GPRESSAVG: 20100 -32.6385 -34.7193 -34.853 -29.2331 -78.8866 17.5596 -51.9844 10.1081 112.117 ENERGY: 20100 63.3097 134.2777 321.4547 0.0000 -31921.3142 3048.4418 0.0000 0.0000 5539.0746 -22814.7556 299.0440 -28353.8303 -22800.4486 300.8958 -265.8456 -235.4967 91540.0132 0.8015 0.1972 LDB: ============= START OF LOAD BALANCING ============== 5188.3 LDB: ============== END OF LOAD BALANCING =============== 5188.3 LDB: ============= START OF LOAD BALANCING ============== 5198.62 LDB: TIME 5198.62 LOAD: AVG 9.36773 MAX 10.0467 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.8099 LDB: TIME 5198.62 LOAD: AVG 9.36773 MAX 9.83195 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.8099 LDB: ============== END OF LOAD BALANCING =============== 5198.62 PRESSURE: 20200 -417.392 490.471 27.16 490.471 67.6628 173.47 27.16 173.47 421.811 GPRESSURE: 20200 -345.794 241.2 68.6837 402.587 167.179 132.822 125.834 39.4415 342.614 PRESSAVG: 20200 57.6198 -48.8655 25.4585 -48.8655 -37.748 -49.5705 25.4585 -49.5705 -28.3097 GPRESSAVG: 20200 60.6427 -59.8688 29.6684 -50.3035 -40.7121 -43.2522 14.9801 -58.7635 -30.8352 ENERGY: 20200 68.9352 129.7125 316.7244 0.0000 -32090.6536 3192.2287 0.0000 0.0000 5584.6612 -22798.3917 301.5051 -28383.0529 -22786.7996 300.4263 24.0274 54.6663 91451.5215 -2.8126 -3.6349 WRITING COORDINATES TO DCD FILE AT STEP 20250 PRESSURE: 20300 -459.468 220.009 -298.198 220.009 -463.814 421.976 -298.198 421.976 550.171 GPRESSURE: 20300 -381.751 -31.1093 -161.372 380.31 -459.276 358.268 -340.456 407.846 525.418 PRESSAVG: 20300 -116.543 -45.7338 -124.315 -45.7338 -164.636 151.851 -124.315 151.851 154.888 GPRESSAVG: 20300 -115.171 -46.6278 -139.858 -37.0531 -162.593 160.091 -97.894 153.679 147.204 ENERGY: 20300 59.8136 149.9737 315.9307 0.0000 -32074.8467 3138.8290 0.0000 0.0000 5598.3289 -22811.9708 302.2430 -28410.2997 -22798.7276 300.1470 -124.3702 -105.2030 91816.5220 -42.0971 -43.5200 PRESSURE: 20400 442.335 -79.8848 298.225 -79.8848 -85.3479 -377.9 298.225 -377.9 125.361 GPRESSURE: 20400 446.288 -102.122 394.768 17.2013 -60.4137 -355.19 176.268 -276.643 202.726 PRESSAVG: 20400 48.8036 35.8157 -67.6901 35.8157 -181.022 -51.98 -67.6901 -51.98 95.8986 GPRESSAVG: 20400 42.5519 47.7184 -56.6581 28.5413 -185.462 -58.2535 -82.1812 -42.4877 101.492 ENERGY: 20400 47.7925 163.1111 314.5673 0.0000 -32053.2828 3167.9933 0.0000 0.0000 5537.2298 -22822.5889 298.9444 -28359.8187 -22813.4732 299.5833 160.7829 196.2002 91635.0452 -12.1067 -13.8062 PRESSURE: 20500 -163.398 201.69 103.93 201.69 -3.02525 423.397 103.93 423.397 73.9943 GPRESSURE: 20500 -232.568 53.7494 270.139 228.459 125.497 691.141 -101.328 146.867 129.169 PRESSAVG: 20500 94.0687 -131.545 -103.427 -131.545 -98.0197 -80.3206 -103.427 -80.3206 38.2236 GPRESSAVG: 20500 93.0057 -144.297 -101.435 -125.598 -89.517 -74.453 -111.406 -96.0675 34.1091 ENERGY: 20500 61.4494 153.8020 320.3081 0.0000 -32150.5868 3168.0414 0.0000 0.0000 5513.4180 -22933.5680 297.6588 -28446.9860 -22921.5908 300.8019 -30.8097 7.3663 91507.9309 11.4242 12.5326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20600 237.867 -246.728 88.1104 -246.728 41.8454 23.8193 88.1104 23.8193 13.6813 GPRESSURE: 20600 327.699 -72.8871 50.1604 -245.552 -46.2107 -248.77 220.907 156.555 158.443 PRESSAVG: 20600 25.0355 -81.3015 40.8833 -81.3015 -3.50429 211.391 40.8833 211.391 31.2904 GPRESSAVG: 20600 32.9342 -80.492 35.397 -85.4907 -11.1111 202.154 50.8975 218.576 34.2293 ENERGY: 20600 56.3683 141.7086 313.7947 0.0000 -32307.1163 3237.1014 0.0000 0.0000 5532.0043 -23026.1389 298.6623 -28558.1432 -23012.0129 298.0111 97.7981 146.6440 91067.4058 17.6072 18.6841 PRESSURE: 20700 116.521 37.0362 -462.481 37.0362 156.74 57.8923 -462.481 57.8923 -41.6706 GPRESSURE: 20700 199.083 184.597 -360.445 73.8111 192.794 -83.6907 -487.008 189.704 -124.424 PRESSAVG: 20700 34.0566 7.37442 -3.16166 7.37442 11.0866 92.4021 -3.16166 92.4021 -23.6647 GPRESSAVG: 20700 25.4528 3.15484 -1.17747 8.57579 16.3583 109.004 -3.7055 75.8816 -22.0736 ENERGY: 20700 58.8886 148.6304 314.8734 0.0000 -32247.9483 3156.7627 0.0000 0.0000 5554.1071 -23014.6861 299.8556 -28568.7932 -23001.7660 298.4765 77.1971 89.1506 90761.1984 7.1595 6.5791 WRITING COORDINATES TO DCD FILE AT STEP 20750 PRESSURE: 20800 97.9383 -40.4607 57.9404 -40.4607 -1088.82 95.4956 57.9404 95.4956 -771.981 GPRESSURE: 20800 142.037 -175.983 -148.905 -18.9403 -1063.65 46.7361 145.785 143.275 -731.481 PRESSAVG: 20800 48.7576 34.9738 11.5768 34.9738 -86.5148 44.6682 11.5768 44.6682 7.72424 GPRESSAVG: 20800 48.8696 37.8375 6.06996 29.845 -83.8092 40.6991 9.97462 57.4377 4.44743 ENERGY: 20800 62.2413 147.9728 318.3394 0.0000 -32085.6036 3049.5526 0.0000 0.0000 5492.7539 -23014.7436 296.5432 -28507.4974 -23004.4561 297.2993 -587.6203 -551.0315 91660.1273 -10.0110 -10.1641 PRESSURE: 20900 -191.768 -191.417 -101.674 -191.417 -412.503 -233.337 -101.674 -233.337 -193.641 GPRESSURE: 20900 -79.3811 -217.553 9.55928 -112.541 -402.477 -181.397 96.7475 -262.45 -240.107 PRESSAVG: 20900 95.2267 57.6982 156.39 57.6982 74.5288 -76.9731 156.39 -76.9731 -126.896 GPRESSAVG: 20900 98.0121 60.1485 149.046 59.5464 70.442 -77.1542 154.894 -81.5688 -127.193 ENERGY: 20900 68.8203 130.1793 315.2065 0.0000 -32294.4130 3157.0043 0.0000 0.0000 5410.8206 -23212.3819 292.1198 -28623.2025 -23199.7525 296.7601 -265.9709 -240.6549 91096.3064 14.2866 13.7537 PRESSURE: 21000 495.153 163.042 -150.035 163.042 348.23 -286.752 -150.035 -286.752 422.289 GPRESSURE: 21000 498.332 361.151 -159.963 86.0188 459.263 -214.156 -246.774 -547.462 338.628 PRESSAVG: 21000 163.868 30.1891 101.217 30.1891 -66.0153 -151.952 101.217 -151.952 -30.6258 GPRESSAVG: 21000 158.015 45.1028 109.198 24.8061 -56.4104 -162.543 98.8701 -149.434 -35.4248 TIMING: 21000 CPU: 4036.51, 0.200941/step Wall: 5390.97, 0.239653/step, 31.9537 hours remaining, 24.585953 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: 21000 62.4082 138.9861 320.0010 0.0000 -32392.6996 3291.5540 0.0000 0.0000 5515.5245 -23064.2259 297.7726 -28579.7503 -23051.7402 296.6362 421.8907 432.0744 90631.0929 22.4089 22.0598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 21000 WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21100 -172.703 -163.872 -127.986 -163.872 236.485 353.7 -127.986 353.7 -326.142 GPRESSURE: 21100 -213.447 -128.069 -245.574 -131.746 219.864 157.851 -125.577 282.81 -149.337 PRESSAVG: 21100 34.884 33.8761 64.5942 33.8761 -96.4259 53.4741 64.5942 53.4741 26.3805 GPRESSAVG: 21100 40.708 23.0641 63.8064 35.049 -102.228 65.4098 68.6383 44.1084 28.3835 ENERGY: 21100 57.5822 143.7837 324.2545 0.0000 -32248.2262 3147.4367 0.0000 0.0000 5505.3298 -23069.8393 297.2222 -28575.1691 -23056.5405 298.8485 -87.4532 -47.6401 91070.4572 -11.7205 -11.0454 PRESSURE: 21200 446.642 74.1111 -155.192 74.1111 34.6918 10.8447 -155.192 10.8447 -20.4536 GPRESSURE: 21200 478.309 -194.287 -93.7084 174.391 64.4433 -42.4512 -301.768 105.02 -11.7762 PRESSAVG: 21200 149.687 -136.339 -70.757 -136.339 3.42779 -59.6315 -70.757 -59.6315 -163.701 GPRESSAVG: 21200 146.544 -141.222 -69.0068 -140.252 2.35357 -70.6325 -73.1642 -38.5095 -158.404 ENERGY: 21200 59.3743 127.9987 314.4533 0.0000 -32258.7787 3172.5369 0.0000 0.0000 5610.4403 -22973.9752 302.8969 -28584.4155 -22958.4398 297.7737 153.6267 176.9919 90518.4188 -3.5287 -3.1688 WRITING COORDINATES TO DCD FILE AT STEP 21250 PRESSURE: 21300 945.169 409.024 208.034 409.024 388.08 265.178 208.034 265.178 -65.895 GPRESSURE: 21300 871.084 461.237 216.904 435.476 505.332 197.603 367.99 378.031 -34.9797 PRESSAVG: 21300 67.1761 171.487 25.2582 171.487 -30.9905 105.205 25.2582 105.205 -124.689 GPRESSAVG: 21300 69.2547 178.076 24.9217 183.826 -31.547 115.74 31.3708 84.8835 -128.842 ENERGY: 21300 71.6155 132.1660 316.8279 0.0000 -32148.6276 3238.3879 0.0000 0.0000 5448.7761 -22940.8542 294.1690 -28389.6303 -22929.4072 298.4471 422.4515 447.1456 90248.8465 -29.5012 -30.3782 PRESSURE: 21400 -565.223 144.25 344.253 144.25 182.792 68.6052 344.253 68.6052 255.687 GPRESSURE: 21400 -538.749 380.495 366.729 60.1136 197.615 -8.14075 385.658 227.561 294.978 PRESSAVG: 21400 -1.02825 56.989 50.8998 56.989 36.5175 -89.2756 50.8998 -89.2756 55.3204 GPRESSAVG: 21400 3.51013 59.1748 41.9749 58.2136 35.7523 -87.8625 51.9858 -86.021 56.8724 ENERGY: 21400 58.2383 138.3572 314.7412 0.0000 -32114.2809 3089.8572 0.0000 0.0000 5512.5488 -23000.5381 297.6119 -28513.0869 -22986.9307 297.5883 -42.2481 -15.3853 90408.9677 30.2699 32.0450 PRESSURE: 21500 262.953 189.967 88.4322 189.967 -40.3989 -66.0083 88.4322 -66.0083 186.339 GPRESSURE: 21500 303.874 290.524 57.156 205.836 -71.2254 69.8625 124.081 -185.384 284.703 PRESSAVG: 21500 96.929 -18.659 -14.148 -18.659 -128.376 95.6642 -14.148 95.6642 -36.2454 GPRESSAVG: 21500 93.5579 -24.1337 -6.24581 -28.079 -124.427 95.4361 -26.4783 90.9496 -35.5986 ENERGY: 21500 54.4611 128.5373 319.8273 0.0000 -32058.0552 3074.3976 0.0000 0.0000 5537.1579 -22943.6741 298.9405 -28480.8320 -22929.0022 298.7504 136.2978 172.4508 90296.0612 -22.5641 -22.1558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21600 358.387 520.595 -270.853 520.595 -58.7946 643.952 -270.853 643.952 339.088 GPRESSURE: 21600 409.872 461.472 -213.721 526.907 105.713 781.533 -302.334 670.024 236.042 PRESSAVG: 21600 58.9702 185.475 -113.993 185.475 45.0222 38.1213 -113.993 38.1213 -121.272 GPRESSAVG: 21600 54.6581 185.588 -116.259 190.785 49.8276 37.5024 -113.117 39.7867 -119.288 ENERGY: 21600 59.7250 136.6122 318.4390 0.0000 -32010.1936 3128.3431 0.0000 0.0000 5505.5891 -22861.4852 297.2362 -28367.0743 -22849.2062 299.7971 212.8937 250.5425 90263.4335 -5.7600 -4.9343 PRESSURE: 21700 -104.119 68.1505 74.4783 68.1505 -392.539 -210.903 74.4783 -210.903 592.059 GPRESSURE: 21700 66.7409 127.2 -93.7203 45.6535 -422.152 -68.1056 47.9245 -349.657 584.47 PRESSAVG: 21700 27.9616 109.216 -88.1541 109.216 -70.0286 -47.9003 -88.1541 -47.9003 102.621 GPRESSAVG: 21700 34.3713 103.229 -87.3693 108.609 -71.8372 -45.0018 -81.0284 -52.9698 97.9372 ENERGY: 21700 56.1499 138.9375 319.8770 0.0000 -31982.9702 3043.4433 0.0000 0.0000 5518.2288 -22906.3338 297.9186 -28424.5627 -22891.7573 299.4893 31.8002 76.3529 90284.8018 20.1847 20.1571 WRITING COORDINATES TO DCD FILE AT STEP 21750 PRESSURE: 21800 273.172 48.0747 212.82 48.0747 27.0337 407.166 212.82 407.166 139.679 GPRESSURE: 21800 315.199 173.694 167.096 -21.5705 94.6452 342.359 393.512 308.038 158.834 PRESSAVG: 21800 -183.201 104.075 -110.993 104.075 40.5695 162.725 -110.993 162.725 87.971 GPRESSAVG: 21800 -184.349 102.97 -103.787 100.908 36.2087 156.711 -116.697 165.599 90.2186 ENERGY: 21800 64.1502 132.2827 311.6269 0.0000 -32228.3900 3207.2644 0.0000 0.0000 5567.5704 -22945.4953 300.5824 -28513.0658 -22930.7156 299.4657 146.6282 189.5594 90787.2047 -18.2201 -19.3073 PRESSURE: 21900 -195.736 -27.329 61.5945 -27.329 -385.487 3.94889 61.5945 3.94889 65.6747 GPRESSURE: 21900 -199.752 -14.1907 126.606 -77.8804 -416.123 170.061 260.03 -0.785929 142.304 PRESSAVG: 21900 -93.9486 -84.817 27.506 -84.817 95.8481 69.8068 27.506 69.8068 80.9143 GPRESSAVG: 21900 -95.4511 -73.7243 21.8886 -82.6792 103.556 65.6801 30.5329 71.4901 76.2064 ENERGY: 21900 65.9654 143.0079 319.4865 0.0000 -32013.3868 3037.1512 0.0000 0.0000 5598.6053 -22849.1705 302.2579 -28447.7758 -22835.3198 298.7616 -171.8495 -157.8570 90904.4725 27.6046 28.1039 PRESSURE: 22000 -209.79 -67.6663 64.892 -67.6663 302.911 -326.776 64.892 -326.776 -722.81 GPRESSURE: 22000 -239.865 34.7607 -36.6555 -61.98 242.449 -318.568 213.692 -212.363 -546.603 PRESSAVG: 22000 46.2496 -30.6253 173.5 -30.6253 0.414444 -31.9989 173.5 -31.9989 21.1551 GPRESSAVG: 22000 53.7062 -34.0311 173.563 -30.7551 -3.71766 -37.8523 175.226 -32.1849 19.0362 TIMING: 22000 CPU: 4232.82, 0.196308/step Wall: 5635.17, 0.244196/step, 32.4916 hours remaining, 24.584946 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: 22000 59.5559 126.4629 318.8087 0.0000 -31877.4611 2983.8833 0.0000 0.0000 5555.6320 -22833.1185 299.9379 -28388.7504 -22814.8310 299.0935 -209.8964 -181.3396 91163.5633 22.6064 23.0082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 22000 WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22100 -29.3626 371.745 -99.077 371.745 183.839 364.489 -99.077 364.489 -555.766 GPRESSURE: 22100 11.4893 417.999 -307.377 389.941 207.266 296.167 -78.1732 370.808 -551.931 PRESSAVG: 22100 -4.3623 81.2582 39.9037 81.2582 -25.1332 72.1169 39.9037 72.1169 -5.71001 GPRESSAVG: 22100 -7.75228 83.7286 34.1572 81.4462 -29.9205 81.6643 35.3631 71.9746 -0.699896 ENERGY: 22100 60.3032 137.1175 327.4979 0.0000 -32076.2076 3099.6443 0.0000 0.0000 5536.8470 -22914.7977 298.9237 -28451.6447 -22899.4873 298.7635 -133.7633 -111.0586 91265.2134 -11.7352 -12.7909 LDB: ============= START OF LOAD BALANCING ============== 5668.88 LDB: ============== END OF LOAD BALANCING =============== 5668.88 LDB: ============= START OF LOAD BALANCING ============== 5682.31 LDB: TIME 5682.32 LOAD: AVG 11.6319 MAX 13.8867 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 3.512 LDB: TIME 5682.32 LOAD: AVG 11.6319 MAX 12.1787 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 3.512 LDB: ============== END OF LOAD BALANCING =============== 5682.32 PRESSURE: 22200 367.897 21.2504 120.214 21.2504 -79.8419 306.31 120.214 306.31 187.464 GPRESSURE: 22200 315.644 -62.4798 204.248 32.8127 -11.17 491.215 318.888 106.234 306.421 PRESSAVG: 22200 16.9602 140.037 74.5339 140.037 -115.81 -36.6866 74.5339 -36.6866 -12.8998 GPRESSAVG: 22200 14.9741 136.122 79.9388 144.025 -117.652 -33.5295 77.8784 -38.7597 -8.64308 ENERGY: 22200 51.2713 141.7254 317.9511 0.0000 -31961.7096 3143.3684 0.0000 0.0000 5443.7925 -22863.6008 293.8999 -28307.3933 -22855.8479 299.1284 158.5064 203.6315 91404.1961 -37.2498 -37.1069 WRITING COORDINATES TO DCD FILE AT STEP 22250 PRESSURE: 22300 219.76 220.623 84.9013 220.623 220.158 362.801 84.9013 362.801 -355.78 GPRESSURE: 22300 220.168 57.1754 -117.505 208.678 307.832 365.736 190.618 318.599 -380.544 PRESSAVG: 22300 130.253 151.958 -152.303 151.958 -199.371 175.405 -152.303 175.405 63.8364 GPRESSAVG: 22300 133.751 149.515 -145.286 146.069 -195.441 172.909 -151.177 170.128 54.3756 ENERGY: 22300 75.4619 135.6752 321.3280 0.0000 -32016.6416 3095.3755 0.0000 0.0000 5544.9973 -22843.8038 299.3638 -28388.8010 -22831.7966 299.6647 28.0460 49.1518 90659.5566 -1.7607 -2.4382 PRESSURE: 22400 -180.031 499.996 84.0662 499.996 -15.0059 -50.2172 84.0662 -50.2172 27.596 GPRESSURE: 22400 -41.2326 468.076 204.348 598.986 -13.9917 -235.632 -57.6769 -237.48 2.23012 PRESSAVG: 22400 258.995 274.443 7.89507 274.443 85.7902 -13.4564 7.89507 -13.4564 -247.31 GPRESSAVG: 22400 258.931 280.175 1.36624 276.6 81.4159 -12.5977 1.26939 -11.4 -242.326 ENERGY: 22400 58.9204 154.1856 313.9593 0.0000 -32035.7307 3093.3782 0.0000 0.0000 5467.7259 -22947.5613 295.1920 -28415.2872 -22935.5146 297.9095 -55.8135 -17.6647 90792.0579 32.4917 32.6738 PRESSURE: 22500 98.0822 -85.9101 -19.2194 -85.9101 -67.8848 -438.657 -19.2194 -438.657 412.591 GPRESSURE: 22500 103.964 -280.592 61.2581 143.951 35.0863 -376.828 -64.4644 -459.325 428.965 PRESSAVG: 22500 -92.7557 73.4065 -137.397 73.4065 -9.70074 19.8688 -137.397 19.8688 50.5845 GPRESSAVG: 22500 -89.0306 72.0157 -134.299 69.952 -8.75221 20.9958 -130.368 17.0615 44.5424 ENERGY: 22500 54.7444 138.5365 323.5049 0.0000 -32030.7370 3138.0302 0.0000 0.0000 5500.3791 -22875.5418 296.9549 -28375.9209 -22864.4944 299.8883 147.5962 189.3387 91250.4369 -17.2906 -17.7468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22600 -1049.84 207.732 206.89 207.732 -439.868 -11.2723 206.89 -11.2723 -379.645 GPRESSURE: 22600 -1009.94 148.009 201.211 95.093 -431.43 27.8551 181.654 -83.0423 -385.125 PRESSAVG: 22600 20.3188 130.38 44.9411 130.38 -76.8211 60.6428 44.9411 60.6428 167.684 GPRESSAVG: 22600 13.4848 123.233 42.9465 131.688 -76.1323 66.0077 50.3404 57.5295 174.65 ENERGY: 22600 53.9165 134.9929 321.0916 0.0000 -31929.0655 2935.1587 0.0000 0.0000 5616.4831 -22867.4226 303.2231 -28483.9057 -22854.4878 300.1355 -623.1180 -608.8322 91628.4951 37.0606 37.3341 PRESSURE: 22700 -169.987 -277.467 207.919 -277.467 533.941 88.6221 207.919 88.6221 533.256 GPRESSURE: 22700 -65.5442 -423.825 290.635 -155.409 512.103 204.751 61.4347 135.336 565.32 PRESSAVG: 22700 -179.593 -22.164 -65.7519 -22.164 141.264 101.419 -65.7519 101.419 17.0041 GPRESSAVG: 22700 -171.143 -11.052 -61.1031 -27.1294 137.782 92.542 -83.7174 102.052 10.8936 ENERGY: 22700 64.4130 130.9499 319.9806 0.0000 -32013.8133 3204.1788 0.0000 0.0000 5600.1455 -22694.1454 302.3411 -28294.2910 -22690.0444 300.2704 299.0702 337.2930 91266.2881 -7.1084 -7.4891 WRITING COORDINATES TO DCD FILE AT STEP 22750 PRESSURE: 22800 316.412 -416.086 72.9737 -416.086 61.777 -377.244 72.9737 -377.244 533.38 GPRESSURE: 22800 507.693 -425.195 172.035 -294.668 55.0051 -436.412 -65.4796 -315.656 458.994 PRESSAVG: 22800 -39.5293 -154.014 45.4789 -154.014 -83.7044 -100.132 45.4789 -100.132 -11.084 GPRESSAVG: 22800 -44.8192 -159.203 46.4364 -157.184 -78.1466 -105.921 59.6625 -93.9889 -10.2094 ENERGY: 22800 59.9717 133.8372 318.9922 0.0000 -32110.5990 3214.1899 0.0000 0.0000 5623.7112 -22759.8969 303.6134 -28383.6080 -22740.5322 303.3911 303.8563 340.5641 91014.7770 -44.7726 -44.3917 PRESSURE: 22900 153.237 215.444 -40.9882 215.444 -102.55 -158.664 -40.9882 -158.664 -228.831 GPRESSURE: 22900 179.416 212.524 22.537 266.655 -108.872 -161.529 120.929 -252.396 -123.034 PRESSAVG: 22900 44.3526 -35.1215 -168.754 -35.1215 -53.7976 -101.338 -168.754 -101.338 65.3332 GPRESSAVG: 22900 38.018 -43.5304 -173.642 -16.479 -50.7381 -92.9403 -171.753 -101.697 63.1884 ENERGY: 22900 62.5042 134.1008 323.2305 0.0000 -31933.6411 3119.2740 0.0000 0.0000 5632.3597 -22662.1718 304.0803 -28294.5316 -22651.9156 304.6077 -59.3813 -17.4966 91820.7408 18.6294 16.8228 PRESSURE: 23000 -30.4498 -182.397 44.0463 -182.397 -231.045 -251.702 44.0463 -251.702 -118.806 GPRESSURE: 23000 -126.942 -165.085 -53.619 -309.022 -201.91 -29.4207 -82.0345 -335.474 2.75711 PRESSAVG: 23000 -149.747 -184.875 23.6364 -184.875 -7.02488 -83.4763 23.6364 -83.4763 203.141 GPRESSAVG: 23000 -148.362 -176.324 28.278 -187.077 -6.723 -81.5874 22.6673 -80.35 202.734 TIMING: 23000 CPU: 4404.66, 0.171839/step Wall: 5930.54, 0.295375/step, 39.2192 hours remaining, 22.470596 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: 23000 57.4648 124.0341 320.2218 0.0000 -31876.1445 3043.2884 0.0000 0.0000 5570.2317 -22760.9036 300.7261 -28331.1353 -22745.3565 302.0256 -126.7670 -108.6984 91684.7986 15.4566 15.8830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 23000 WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23100 623.494 96.0327 106.53 96.0327 -23.11 57.2533 106.53 57.2533 194.508 GPRESSURE: 23100 797.779 260.923 139.895 91.7823 -59.041 54.3764 -186.401 -7.96969 137.912 PRESSAVG: 23100 50.3483 -35.4048 -47.9695 -35.4048 196.502 40.5694 -47.9695 40.5694 -213.948 GPRESSAVG: 23100 49.8673 -35.9486 -50.2664 -44.6788 198.585 33.4786 -53.7498 34.9576 -215.775 ENERGY: 23100 60.7196 137.1169 320.1768 0.0000 -32142.3044 3219.2793 0.0000 0.0000 5622.3120 -22782.6998 303.5378 -28405.0118 -22774.9304 301.1935 264.9641 292.2169 91421.1968 10.9674 10.8923 PRESSURE: 23200 107.654 109.569 137.292 109.569 -274.923 320.666 137.292 320.666 372.199 GPRESSURE: 23200 151.349 295.968 67.8471 -48.6048 -179.404 324.066 95.6357 222.226 323.061 PRESSAVG: 23200 146.393 61.3142 100.903 61.3142 -102.285 37.2534 100.903 37.2534 72.1602 GPRESSAVG: 23200 143.767 61.8316 91.0281 64.3867 -102.656 43.915 114.913 35.4914 69.6454 ENERGY: 23200 61.3006 131.1352 318.4126 0.0000 -32153.9771 3186.3670 0.0000 0.0000 5617.4864 -22839.2752 303.2773 -28456.7616 -22825.3125 301.9665 68.3098 98.3352 91597.4776 38.7560 36.9186 WRITING COORDINATES TO DCD FILE AT STEP 23250 PRESSURE: 23300 -366.428 -376.871 -81.3304 -376.871 -28.2254 -233.516 -81.3304 -233.516 277.095 GPRESSURE: 23300 -404.037 -370.44 -50.5686 -395.074 53.066 -155.851 -42.7351 -397.201 339.789 PRESSAVG: 23300 -51.6972 -134.651 108.975 -134.651 106.388 -98.6802 108.975 -98.6802 1.03559 GPRESSAVG: 23300 -48.2596 -140.144 113.001 -134.315 99.2488 -87.7536 111.334 -108.016 4.64752 ENERGY: 23300 60.2368 130.9752 318.2234 0.0000 -31993.4933 3148.1198 0.0000 0.0000 5458.0461 -22877.8920 294.6694 -28335.9381 -22866.1412 300.7205 -39.1864 -3.7272 91693.5142 18.5754 18.5456 PRESSURE: 23400 223.804 18.6997 63.1863 18.6997 214.955 -207.176 63.1863 -207.176 -119.355 GPRESSURE: 23400 196.766 37.1556 131.155 -23.4374 195.324 -390.197 136.466 1.68481 32.2671 PRESSAVG: 23400 -138.794 -108.068 -26.478 -108.068 37.9487 19.172 -26.478 19.172 51.3625 GPRESSAVG: 23400 -133.581 -101.243 -22.2796 -115.484 40.2785 5.50767 -33.0117 38.2182 50.0651 ENERGY: 23400 65.0083 145.2167 316.2243 0.0000 -32122.7874 3199.7925 0.0000 0.0000 5579.6430 -22816.9026 301.2342 -28396.5455 -22807.8623 299.3659 106.4681 141.4525 91686.8791 -16.4941 -14.4126 PRESSURE: 23500 -43.6555 -13.4535 -321.445 -13.4535 -266.085 19.2377 -321.445 19.2377 343.481 GPRESSURE: 23500 -83.7333 -185.015 -399.189 105.488 -158.962 157.722 -336.998 68.95 392.719 PRESSAVG: 23500 6.82134 11.4486 68.0878 11.4486 -6.77477 127.28 68.0878 127.28 -59.8889 GPRESSAVG: 23500 -2.01849 7.90658 69.2769 15.6591 -6.35266 141.155 68.009 117.816 -55.0874 ENERGY: 23500 54.5170 139.3843 327.0807 0.0000 -32141.0159 3183.8612 0.0000 0.0000 5555.1285 -22881.0443 299.9107 -28436.1728 -22866.3495 300.8013 11.2471 50.0081 91970.1137 -19.9474 -21.1528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23600 188.913 251.296 -241.258 251.296 -164.116 404.113 -241.258 404.113 -154.902 GPRESSURE: 23600 137.313 350.591 -397.743 302.848 -265.434 345.652 -38.132 408.186 46.0018 PRESSAVG: 23600 97.8818 -73.8845 5.99603 -73.8845 18.0835 95.748 5.99603 95.748 -58.0464 GPRESSAVG: 23600 101.352 -75.566 6.44113 -76.6508 13.559 91.4227 8.70295 98.7066 -53.622 ENERGY: 23600 60.6798 143.0949 325.4346 0.0000 -32140.8799 3158.9328 0.0000 0.0000 5533.0185 -22919.7192 298.7170 -28452.7378 -22911.0951 300.3826 -43.3686 -27.3731 91832.7013 19.3063 20.4296 PRESSURE: 23700 108.181 235.756 -30.7089 235.756 -496.727 6.21769 -30.7089 6.21769 -41.6088 GPRESSURE: 23700 53.0162 268.742 -74.5489 250.145 -422.408 181.547 116.161 -50.2127 47.5041 PRESSAVG: 23700 23.1631 62.7696 -110.055 62.7696 -144.039 84.5245 -110.055 84.5245 236.874 GPRESSAVG: 23700 21.3671 65.6118 -114.339 60.3549 -142.724 82.5613 -107.948 85.226 232.062 ENERGY: 23700 64.3744 118.2606 323.2422 0.0000 -32166.6913 3182.6073 0.0000 0.0000 5495.4021 -22982.8047 296.6862 -28478.2068 -22968.0548 300.6700 -143.3849 -107.2958 91780.5618 38.6662 36.9019 WRITING COORDINATES TO DCD FILE AT STEP 23750 PRESSURE: 23800 -481.825 424.702 248.014 424.702 -49.138 -164.068 248.014 -164.068 531.715 GPRESSURE: 23800 -365.119 326.445 117.664 515.044 73.7626 -144.347 298.083 -231.285 359.798 PRESSAVG: 23800 1.32574 -16.1375 165.199 -16.1375 -39.8275 91.6495 165.199 91.6495 -53.3386 GPRESSAVG: 23800 5.63766 -11.8549 171.727 -6.58007 -41.7815 92.2363 157.578 84.7787 -51.6977 ENERGY: 23800 52.6089 134.2104 319.5457 0.0000 -32157.3967 3162.6918 0.0000 0.0000 5599.0680 -22889.2719 302.2829 -28488.3399 -22873.2724 297.8405 0.2509 22.8137 91625.6536 -30.6134 -29.2805 PRESSURE: 23900 -132.573 86.6173 185.838 86.6173 67.6421 -114.848 185.838 -114.848 -31.1011 GPRESSURE: 23900 -44.3899 147.681 505.941 -2.85865 -5.42828 16.1135 24.6788 -165.423 84.2348 PRESSAVG: 23900 -73.6701 147.122 4.99992 147.122 -234.939 -263.55 4.99992 -263.55 289.571 GPRESSAVG: 23900 -79.0615 143.032 -8.38737 133.816 -228.811 -264.206 11.5095 -258.634 284.944 ENERGY: 23900 73.6680 120.1339 321.8264 0.0000 -32148.1484 3159.0431 0.0000 0.0000 5525.6064 -22947.8705 298.3169 -28473.4769 -22929.6755 299.0864 -32.0106 11.4722 91044.8277 -6.3460 -7.6430 PRESSURE: 24000 -216.651 658.335 132.441 658.335 -664.596 -86.8801 132.441 -86.8801 -47.1562 GPRESSURE: 24000 -171.342 585.914 261.02 584.989 -451.07 47.0042 40.3725 -94.2977 -166.883 PRESSAVG: 24000 135.809 -14.8406 192.808 -14.8406 -72.5397 -34.0863 192.808 -34.0863 2.00627 GPRESSAVG: 24000 141.213 -6.29739 208.951 -18.5744 -72.8032 -31.3885 183.556 -35.8911 -1.1238 TIMING: 24000 CPU: 4572.33, 0.167666/step Wall: 6240.07, 0.309524/step, 41.0119 hours remaining, 22.471695 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: 24000 59.6095 130.2994 322.9655 0.0000 -32114.0323 3050.5699 0.0000 0.0000 5641.0532 -22909.5348 304.5496 -28550.5880 -22892.6480 298.4177 -309.4675 -263.0980 91200.4203 21.7586 22.4288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 24000 WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24100 -461.358 -168.169 223.04 -168.169 -213.313 7.73709 223.04 7.73709 -24.5891 GPRESSURE: 24100 -442.439 -211.501 241.741 -356.659 -154.932 124.756 437.919 -168.356 42.8991 PRESSAVG: 24100 -98.6594 20.1989 261.681 20.1989 -61.8379 -89.1273 261.681 -89.1273 72.7172 GPRESSAVG: 24100 -99.444 15.2934 251.213 24.158 -67.6485 -86.1649 264.423 -85.7562 80.3651 ENERGY: 24100 73.7897 130.2778 324.4503 0.0000 -32149.7406 3142.9238 0.0000 0.0000 5563.4795 -22914.8195 300.3616 -28478.2990 -22899.5527 302.3739 -233.0865 -184.8239 91386.9825 -29.2600 -28.9091 LDB: ============= START OF LOAD BALANCING ============== 6279.9 LDB: ============== END OF LOAD BALANCING =============== 6279.9 LDB: ============= START OF LOAD BALANCING ============== 6291.16 LDB: TIME 6291.16 LOAD: AVG 9.56409 MAX 11.0289 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.23901 LDB: TIME 6291.16 LOAD: AVG 9.56409 MAX 10.0224 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.23901 LDB: ============== END OF LOAD BALANCING =============== 6291.17 PRESSURE: 24200 337.851 89.5986 103.644 89.5986 586.81 114.908 103.644 114.908 743.827 GPRESSURE: 24200 450.369 138.085 211.481 8.85194 607.461 284.847 114.736 27.9475 727.31 PRESSAVG: 24200 23.2789 61.7295 193.311 61.7295 0.435934 92.8942 193.311 92.8942 59.4829 GPRESSAVG: 24200 27.9939 64.8189 192.899 68.1299 -4.27738 90.9233 188.874 96.3725 57.6324 ENERGY: 24200 56.6623 142.4859 320.8793 0.0000 -32224.6544 3290.0182 0.0000 0.0000 5389.8490 -23024.7597 290.9876 -28414.6087 -23011.2896 297.4927 556.1628 595.0469 90785.9787 27.7326 27.1163 WRITING COORDINATES TO DCD FILE AT STEP 24250 PRESSURE: 24300 -426.98 96.1502 -200.08 96.1502 30.1906 -401.815 -200.08 -401.815 -139.131 GPRESSURE: 24300 -441.326 73.6754 50.9724 260.722 83.1745 -324.918 -285.319 -540.289 -38.5642 PRESSAVG: 24300 47.7792 256.376 33.3976 256.376 -96.348 -82.6335 33.3976 -82.6335 70.6368 GPRESSAVG: 24300 43.3999 260.43 47.5459 258.363 -92.6331 -83.2897 30.7216 -97.5293 72.2393 ENERGY: 24300 54.9169 143.5592 323.7806 0.0000 -32213.7293 3114.9295 0.0000 0.0000 5472.2436 -23104.2996 295.4359 -28576.5432 -23090.5411 295.8424 -178.6402 -132.2385 90783.0576 7.3560 7.6687 PRESSURE: 24400 565.801 405.054 78.4274 405.054 428.8 -298.315 78.4274 -298.315 377.151 GPRESSURE: 24400 622.53 370.323 117.212 373.858 546.253 -404.224 -62.8452 -185.652 345.775 PRESSAVG: 24400 -11.0512 196.66 60.7258 196.66 -28.6085 -98.1775 60.7258 -98.1775 29.1686 GPRESSAVG: 24400 -5.79433 194.646 50.8425 181.35 -32.7611 -104.961 56.3992 -80.7735 26.6951 ENERGY: 24400 61.7702 143.7545 321.6567 0.0000 -32398.5199 3290.7147 0.0000 0.0000 5518.6442 -23061.9795 297.9410 -28580.6238 -23048.3792 295.8271 457.2506 504.8525 90591.7554 -3.4970 -3.9534 PRESSURE: 24500 44.2158 -116.604 109.323 -116.604 79.5863 -305.656 109.323 -305.656 77.6352 GPRESSURE: 24500 151.704 -204.306 65.4859 -28.7606 14.4552 -294.642 244.271 -242.46 161.862 PRESSAVG: 24500 -34.5097 68.9825 -78.6504 68.9825 21.1996 19.8478 -78.6504 19.8478 43.2818 GPRESSAVG: 24500 -37.3751 68.7157 -82.6251 78.093 24.9459 29.1042 -67.2066 10.5261 39.7274 ENERGY: 24500 55.8477 132.8097 321.3292 0.0000 -32385.6130 3238.0127 0.0000 0.0000 5436.2963 -23201.3175 293.4952 -28637.6137 -23185.9951 295.3769 67.1458 109.3404 91047.7864 9.9905 9.0994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24600 194.457 -76.5305 387.893 -76.5305 714.778 208.394 387.893 208.394 170.553 GPRESSURE: 24600 244.639 -16.2801 386.619 -106.143 651.709 18.1809 243.269 253.716 283.15 PRESSAVG: 24600 -44.0761 104.685 -6.29021 104.685 162.524 -57.5418 -6.29021 -57.5418 -63.7579 GPRESSAVG: 24600 -46.2822 98.6548 -4.35214 115.018 155.738 -72.2975 -8.35331 -61.1326 -54.2882 ENERGY: 24600 65.9474 135.9274 319.4716 0.0000 -32344.3466 3290.3186 0.0000 0.0000 5526.4972 -23006.1843 298.3650 -28532.6815 -22996.8794 295.8791 359.9295 393.1661 90676.7203 18.2301 18.3891 PRESSURE: 24700 285.772 192.983 113.492 192.983 -127.349 62.2676 113.492 62.2676 423.025 GPRESSURE: 24700 292.334 246.122 76.3121 36.7811 -74.5596 319.109 310.255 -22.3305 402.679 PRESSAVG: 24700 220.919 104.919 136.04 104.919 -84.4157 85.8415 136.04 85.8415 -231.199 GPRESSAVG: 24700 227.899 115.154 126.719 96.7899 -85.1366 94.7691 133.863 93.0974 -235.825 ENERGY: 24700 56.1888 129.3410 321.4930 0.0000 -32282.5788 3225.9511 0.0000 0.0000 5549.0656 -23000.5393 299.5834 -28549.6049 -22983.5090 297.2104 193.8159 206.8181 91066.0187 -31.5653 -31.0211 WRITING COORDINATES TO DCD FILE AT STEP 24750 PRESSURE: 24800 -144.354 43.2778 -323.964 43.2778 403.506 162.712 -323.964 162.712 105.548 GPRESSURE: 24800 -0.735066 129.465 -359.477 88.7154 323.431 250.783 -188.297 50.5118 155.528 PRESSAVG: 24800 27.7376 -35.6109 -28.2356 -35.6109 -59.1684 -62.6706 -28.2356 -62.6706 51.7626 GPRESSAVG: 24800 23.2718 -30.4462 -25.4187 -34.5107 -62.867 -56.7812 -21.0554 -78.7755 59.5699 ENERGY: 24800 54.4421 134.9350 320.5837 0.0000 -32156.0093 3140.6449 0.0000 0.0000 5530.1722 -22975.2313 298.5634 -28505.4035 -22966.7624 297.5042 121.5669 159.4080 91390.1405 6.7773 6.6582 PRESSURE: 24900 -245.61 153.144 -114.759 153.144 -401.392 -457.097 -114.759 -457.097 -350.619 GPRESSURE: 24900 -148.206 96.4605 -147.689 165.044 -445.227 -499.603 94.3186 -245.465 -292.628 PRESSAVG: 24900 279.384 -0.754382 80.9656 -0.754382 -250.835 -101.036 80.9656 -101.036 -92.2035 GPRESSAVG: 24900 277.84 -0.869392 85.8762 -13.6096 -252.213 -108.023 79.5721 -83.8016 -92.6604 ENERGY: 24900 59.2155 127.6736 327.0227 0.0000 -32123.6540 3086.3170 0.0000 0.0000 5520.0749 -23003.3502 298.0182 -28523.4252 -22989.7972 296.6009 -332.5403 -295.3539 91543.9742 -21.2182 -22.3442 PRESSURE: 25000 -7.43061 -222.092 98.0711 -222.092 232.694 -194.833 98.0711 -194.833 281.06 GPRESSURE: 25000 -17.1418 -102.632 258.557 -200.11 215.778 -270.624 -52.3245 -211.812 355.6 PRESSAVG: 25000 66.6098 48.6595 -112.951 48.6595 -140.74 -247.616 -112.951 -247.616 53.8549 GPRESSAVG: 25000 68.4227 37.5459 -110.474 54.2034 -134.835 -249.162 -114.893 -257.736 47.0666 TIMING: 25000 CPU: 4747.94, 0.175619/step Wall: 6488.97, 0.248905/step, 32.9107 hours remaining, 23.585800 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: 25000 63.0980 156.5191 322.0004 0.0000 -32297.5362 3214.1903 0.0000 0.0000 5530.9868 -23010.7416 298.6074 -28541.7283 -23004.3342 297.0486 168.7743 184.7454 90844.6303 -6.7585 -6.4486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 25000 WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25100 132.813 16.4629 92.1225 16.4629 -224.353 -194.315 92.1225 -194.315 17.1764 GPRESSURE: 25100 166.116 31.6955 101.204 126.944 -319.115 -268.156 10.0631 -426.074 215.282 PRESSAVG: 25100 -49.3061 4.11841 -131.485 4.11841 37.7688 -71.605 -131.485 -71.605 20.0341 GPRESSAVG: 25100 -50.733 10.9181 -129.751 11.0643 34.7934 -61.4342 -134.476 -75.1464 19.061 ENERGY: 25100 59.6016 156.4655 320.0469 0.0000 -32227.3886 3165.8718 0.0000 0.0000 5480.3514 -23045.0515 295.8736 -28525.4029 -23033.7936 297.2502 -24.7880 20.7608 91021.3996 2.8323 1.0405 PRESSURE: 25200 -688.45 -227.458 -377.46 -227.458 423.164 -412.227 -377.46 -412.227 144.084 GPRESSURE: 25200 -610.614 -247.01 -296.452 55.1631 415.399 -500.563 -311.377 -487.934 199.447 PRESSAVG: 25200 136.315 58.9308 -223.043 58.9308 73.5381 -135.618 -223.043 -135.618 -136.083 GPRESSAVG: 25200 138.255 51.5047 -230.428 66.2302 73.9004 -149.068 -216.948 -127.35 -134.225 ENERGY: 25200 64.8750 139.2989 322.4947 0.0000 -32317.4548 3194.5398 0.0000 0.0000 5550.4526 -23045.7938 299.6583 -28596.2464 -23033.9371 297.0972 -40.4006 1.4108 91109.7708 24.5899 25.9767 WRITING COORDINATES TO DCD FILE AT STEP 25250 PRESSURE: 25300 79.5043 -124.872 24.8425 -124.872 -500.348 -372.415 24.8425 -372.415 -635.148 GPRESSURE: 25300 157.794 21.1868 -262.144 -60.3656 -479.316 -182.69 128.495 -359.33 -610.12 PRESSAVG: 25300 88.6212 -122.591 -280.438 -122.591 -76.4571 -17.8872 -280.438 -17.8872 -22.7566 GPRESSAVG: 25300 87.3442 -116.962 -273.277 -127.068 -80.139 -10.6928 -281.564 -21.0187 -18.5463 ENERGY: 25300 55.2481 149.3698 321.1888 0.0000 -32163.7143 3068.4708 0.0000 0.0000 5467.4880 -23101.9488 295.1792 -28569.4368 -23084.0134 296.3744 -351.9973 -310.5474 91068.5565 -3.5308 -3.7804 PRESSURE: 25400 116.274 -63.6799 -327.723 -63.6799 -275.914 10.4534 -327.723 10.4534 155.282 GPRESSURE: 25400 51.5251 47.4023 -312.287 -43.6602 -130.715 -77.6175 -399.043 92.5852 184.386 PRESSAVG: 25400 -29.3103 128.482 -6.25615 128.482 -23.2913 42.4757 -6.25615 42.4757 -8.90519 GPRESSAVG: 25400 -38.5627 130.583 -12.8203 123.519 -14.7092 43.6899 1.12944 42.963 -7.99815 ENERGY: 25400 56.8089 166.8975 319.2781 0.0000 -32163.0576 3121.4720 0.0000 0.0000 5454.3624 -23044.2387 294.4705 -28498.6010 -23030.9039 297.1674 -1.4527 35.0655 90751.7852 -20.5023 -20.4233 PRESSURE: 25500 -74.1247 -262.522 -337.945 -262.522 276.468 -269.786 -337.945 -269.786 -244.606 GPRESSURE: 25500 -68.7823 -228.585 -258.815 -208.133 322.82 -211.509 -247.575 -323.537 -183.181 PRESSAVG: 25500 -17.6096 -120.994 -25.7187 -120.994 61.1749 -11.9488 -25.7187 -11.9488 13.2897 GPRESSAVG: 25500 -7.29282 -135.802 -14.8106 -111.797 54.063 -11.4549 -35.8322 -16.9922 10.0786 ENERGY: 25500 75.2121 139.0293 315.9655 0.0000 -32266.2779 3211.8985 0.0000 0.0000 5581.4810 -22942.6915 301.3334 -28524.1725 -22923.0526 298.5157 -14.0874 23.6186 90634.6161 18.9517 18.9496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 WRITING COORDINATES TO DCD FILE AT STEP 25500 WRITING COORDINATES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25600 646.309 -258.524 46.2932 -258.524 618.845 -101.423 46.2932 -101.423 -89.8485 GPRESSURE: 25600 652.454 -154.108 -30.737 -293.637 669.423 -71.4044 -57.7595 1.46541 -79.6536 PRESSAVG: 25600 -259.269 -64.4285 -3.14069 -64.4285 194.817 88.4852 -3.14069 88.4852 34.1359 GPRESSAVG: 25600 -259.505 -51.2714 -12.8404 -79.2589 191.496 93.5887 1.73946 95.3413 34.8517 ENERGY: 25600 70.0340 137.1930 316.8583 0.0000 -32287.2415 3230.9899 0.0000 0.0000 5589.1421 -22943.0242 301.7470 -28532.1663 -22927.7389 299.5188 391.7685 414.0746 90244.8747 -10.1053 -11.0524 PRESSURE: 25700 -43.6695 -196.884 50.8382 -196.884 -115.325 -440.247 50.8382 -440.247 -23.3101 GPRESSURE: 25700 23.0928 -170.604 80.4081 -105.515 -110.176 -349.794 8.81722 -541.127 17.2452 PRESSAVG: 25700 82.7774 8.06128 64.3514 8.06128 -126.376 -70.9462 64.3514 -70.9462 -12.4651 GPRESSAVG: 25700 79.6348 0.124872 47.9454 13.7851 -124.526 -77.553 73.6416 -75.6407 -7.64142 ENERGY: 25700 58.9964 133.7634 314.8006 0.0000 -32101.0060 3096.2200 0.0000 0.0000 5553.9195 -22943.3061 299.8455 -28497.2256 -22931.0085 299.3553 -60.7682 -23.2792 90743.2275 -18.6880 -17.5107 WRITING COORDINATES TO DCD FILE AT STEP 25750 PRESSURE: 25800 28.0678 -354.847 -56.6392 -354.847 -390.052 -148.803 -56.6392 -148.803 -233.602 GPRESSURE: 25800 -64.0534 -401.965 -43.3129 -427.286 -132.637 -183.339 -83.3475 -139.746 -265.728 PRESSAVG: 25800 54.7026 -12.661 9.52256 -12.661 1.49697 -196.561 9.52256 -196.561 -71.436 GPRESSAVG: 25800 55.7395 2.50808 34.2912 -22.864 4.79254 -189.195 1.03352 -196.752 -77.617 ENERGY: 25800 62.3864 129.2629 313.7672 0.0000 -32217.3480 3140.4564 0.0000 0.0000 5578.3767 -22993.0983 301.1658 -28571.4750 -22982.8459 297.9939 -198.5285 -154.1394 90963.7093 -5.0788 -5.6950 PRESSURE: 25900 182.961 92.9973 -11.6198 92.9973 -277.362 -270.436 -11.6198 -270.436 -799.777 GPRESSURE: 25900 82.5854 56.8834 34.9932 54.7419 -50.4699 -205.897 -31.0434 -338.165 -844.362 PRESSAVG: 25900 123.735 -37.7534 -75.52 -37.7534 -100.121 -0.157703 -75.52 -0.157703 165.505 GPRESSAVG: 25900 119.747 -46.3026 -74.558 -21.749 -95.7183 1.73228 -76.534 2.29295 164.09 ENERGY: 25900 52.6481 149.1879 317.3070 0.0000 -31995.9347 3051.1537 0.0000 0.0000 5500.6082 -22925.0298 296.9673 -28425.6379 -22909.9305 298.0628 -298.0591 -270.7488 91743.3677 63.0396 62.7062 PRESSURE: 26000 -539.755 -562.263 -151.279 -562.263 172.384 -57.5007 -151.279 -57.5007 33.1687 GPRESSURE: 26000 -481.173 -634.11 -46.0253 -387.931 167.003 -62.0433 61.336 -205.047 39.9537 PRESSAVG: 26000 -143.162 -42.2141 62.3915 -42.2141 0.66978 65.822 62.3915 65.822 112.966 GPRESSAVG: 26000 -138.592 -41.7427 63.7343 -44.8077 -6.56088 59.3593 68.3353 57.81 116.115 TIMING: 26000 CPU: 4925.3, 0.177359/step Wall: 6708.79, 0.219817/step, 29.0037 hours remaining, 23.612106 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: 26000 57.1784 147.7784 320.6433 0.0000 -32113.0013 3170.4733 0.0000 0.0000 5384.2407 -23032.6871 290.6848 -28416.9278 -23023.6319 295.2776 -111.4008 -91.4053 91742.9749 -9.8420 -9.6793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 26000 WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26100 -532.142 415.234 151.183 415.234 203.097 56.5848 151.183 56.5848 11.2065 GPRESSURE: 26100 -525.018 314.228 210.018 523.187 233.354 33.4318 -118.953 103.473 13.3091 PRESSAVG: 26100 -69.6549 5.54356 -84.1251 5.54356 73.9224 78.5133 -84.1251 78.5133 12.7426 GPRESSAVG: 26100 -69.4707 13.7366 -92.1291 -1.81553 83.4384 74.307 -83.424 84.9257 8.39501 ENERGY: 26100 66.4217 131.8002 316.1748 0.0000 -31971.5197 3096.2155 0.0000 0.0000 5537.7260 -22823.1815 298.9712 -28360.9075 -22806.1896 298.3971 -105.9459 -92.7852 91612.9054 5.6700 7.4542 LDB: ============= START OF LOAD BALANCING ============== 6737.83 LDB: ============== END OF LOAD BALANCING =============== 6737.83 LDB: ============= START OF LOAD BALANCING ============== 6747.8 LDB: TIME 6747.8 LOAD: AVG 9.14699 MAX 9.25032 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.9841 LDB: TIME 6747.8 LOAD: AVG 9.14699 MAX 9.25032 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.9841 LDB: ============== END OF LOAD BALANCING =============== 6747.8 PRESSURE: 26200 -20.9306 211.731 261.734 211.731 1229.61 178.546 261.734 178.546 399.458 GPRESSURE: 26200 139.832 271.519 45.7969 131.143 1178.15 149.123 186.663 189.147 346.122 PRESSAVG: 26200 -122.939 76.1622 27.0004 76.1622 93.5114 -30.7417 27.0004 -30.7417 -15.2467 GPRESSAVG: 26200 -124.144 68.893 36.0369 84.8373 92.602 -32.4441 14.2548 -19.3239 -11.4254 ENERGY: 26200 62.0016 125.1683 315.8888 0.0000 -32241.9257 3337.6417 0.0000 0.0000 5586.7123 -22814.5130 301.6159 -28401.2253 -22801.5073 299.6056 536.0449 554.7022 91494.7466 -14.8915 -14.3223 WRITING COORDINATES TO DCD FILE AT STEP 26250 PRESSURE: 26300 502.844 -5.09416 -215.025 -5.09416 -88.7674 320.803 -215.025 320.803 -274.978 GPRESSURE: 26300 519.795 -62.3074 -158.672 -48.3408 -78.229 435.694 -269.716 331.282 -219.535 PRESSAVG: 26300 82.231 -196.098 -136.171 -196.098 19.0677 69.7103 -136.171 69.7103 -35.6613 GPRESSAVG: 26300 84.8353 -191.705 -139.345 -207.14 19.7009 72.8552 -126.271 61.2341 -41.3756 ENERGY: 26300 67.0357 134.4615 319.4727 0.0000 -32090.7001 3210.1641 0.0000 0.0000 5539.2498 -22820.3163 299.0535 -28359.5660 -22806.3474 300.0241 46.3662 74.0103 91928.0907 21.8791 21.0535 PRESSURE: 26400 456.656 22.8568 307.455 22.8568 389.076 193.863 307.455 193.863 -321.491 GPRESSURE: 26400 378.813 21.6448 69.0138 -85.7349 563.134 375.13 466.951 10.935 -308.13 PRESSAVG: 26400 14.5567 -95.2584 -88.3845 -95.2584 -83.9872 263.774 -88.3845 263.774 7.1277 GPRESSAVG: 26400 8.85265 -85.5888 -94.0061 -91.5502 -82.8337 275.095 -91.1042 261.348 9.69797 ENERGY: 26400 54.2169 135.5211 313.3345 0.0000 -32118.5950 3244.7164 0.0000 0.0000 5563.6034 -22807.2027 300.3683 -28370.8062 -22793.8793 301.0639 174.7474 211.2724 91858.8659 -20.7676 -21.4277 PRESSURE: 26500 -233.96 13.5781 -93.0397 13.5781 281.363 -26.3766 -93.0397 -26.3766 134.797 GPRESSURE: 26500 -241.845 174.071 -205.023 -132.708 316.47 48.0168 40.0832 -35.5079 195.254 PRESSAVG: 26500 99.2354 -164.002 -58.9368 -164.002 -125.24 -38.5903 -58.9368 -38.5903 14.6713 GPRESSAVG: 26500 101.505 -178.026 -58.3091 -155.808 -124.945 -40.6912 -51.2388 -32.837 13.5355 ENERGY: 26500 52.2834 149.4480 312.8684 0.0000 -31946.9525 3152.5554 0.0000 0.0000 5531.0111 -22748.7862 298.6087 -28279.7973 -22733.6268 299.4570 60.7332 89.9599 91901.2011 -3.7778 -3.3013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26600 62.9234 -211.423 -190.167 -211.423 -258.335 -408.564 -190.167 -408.564 2.77974 GPRESSURE: 26600 53.6501 9.74661 -457.656 -222.451 -214.49 -414.383 -228.918 -316.165 46.9874 PRESSAVG: 26600 154.233 216.833 -59.0595 216.833 -95.1575 -95.3038 -59.0595 -95.3038 -41.8571 GPRESSAVG: 26600 148.884 227.14 -60.2475 212.278 -91.8019 -91.2103 -65.34 -88.9987 -37.1112 ENERGY: 26600 51.2189 132.4656 312.7266 0.0000 -31965.7225 3123.7340 0.0000 0.0000 5502.3890 -22843.1885 297.0634 -28345.5775 -22831.1584 297.3868 -64.2105 -37.9507 91617.1035 5.7393 6.6568 PRESSURE: 26700 -699.896 119.721 -159.218 119.721 -236.845 -11.4372 -159.218 -11.4372 266.55 GPRESSURE: 26700 -669.226 281.626 -49.6451 22.3117 -111.983 -46.7893 -24.4929 61.6995 209.705 PRESSAVG: 26700 -13.1406 50.2999 -113.719 50.2999 -7.27565 72.9488 -113.719 72.9488 55.6731 GPRESSAVG: 26700 -10.5706 48.1074 -108.433 51.4905 -10.0636 64.2058 -113.106 68.1342 57.1882 ENERGY: 26700 64.0724 113.6470 314.9826 0.0000 -31952.0212 3110.3128 0.0000 0.0000 5509.1785 -22839.8279 297.4300 -28349.0064 -22829.2360 298.4847 -223.3971 -190.5014 92219.3396 11.7523 12.1847 WRITING COORDINATES TO DCD FILE AT STEP 26750 PRESSURE: 26800 264.777 428.675 353.302 428.675 422.505 -213.55 353.302 -213.55 -175.253 GPRESSURE: 26800 441.899 483.881 288.037 288.128 311.972 -234.89 403.203 -159.157 -177.607 PRESSAVG: 26800 -200.048 194.428 117.043 194.428 151.022 -96.3001 117.043 -96.3001 -42.5896 GPRESSAVG: 26800 -202.65 190.843 129.032 188.143 151.397 -92.6873 110.073 -97.4426 -38.7871 ENERGY: 26800 63.3905 138.5844 312.3999 0.0000 -32074.9859 3184.4655 0.0000 0.0000 5504.8205 -22871.3251 297.1947 -28376.1456 -22864.7566 302.0924 170.6762 192.0880 91668.7522 -30.5386 -30.0131 PRESSURE: 26900 147.838 62.9132 -1.70731 62.9132 -33.3552 -201.483 -1.70731 -201.483 -183.842 GPRESSURE: 26900 226.609 24.4936 122.617 37.8912 60.1104 -153.17 -108.406 -205.661 -246.533 PRESSAVG: 26900 -14.4295 -3.95197 83.7251 -3.95197 13.7585 -70.8339 83.7251 -70.8339 -47.7899 GPRESSAVG: 26900 -8.99297 -7.65709 78.201 -5.10324 12.4521 -69.9141 86.0366 -63.1213 -56.1433 ENERGY: 26900 67.6578 144.8693 311.1172 0.0000 -32144.8222 3211.1206 0.0000 0.0000 5534.4241 -22875.6332 298.7929 -28410.0573 -22862.5815 300.9608 -23.1197 13.3953 91900.0336 -16.1537 -17.5614 PRESSURE: 27000 -174.503 96.2167 -358.322 96.2167 513.16 -378.039 -358.322 -378.039 409.197 GPRESSURE: 27000 -212.403 273.15 -335.4 175.914 565.696 -180.661 -302.624 -413.736 500.357 PRESSAVG: 27000 -123.166 -11.9815 124.682 -11.9815 134.079 -49.4758 124.682 -49.4758 6.56545 GPRESSAVG: 27000 -121.299 -3.45751 122.863 -8.89238 128.965 -43.711 123.557 -53.7205 10.7294 TIMING: 27000 CPU: 5100.37, 0.175063/step Wall: 6970.82, 0.262032/step, 34.5009 hours remaining, 23.611282 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: 27000 46.6265 138.7374 321.9096 0.0000 -32212.2988 3246.1908 0.0000 0.0000 5507.0432 -22951.7914 297.3147 -28458.8346 -22942.6040 299.8556 249.2847 284.5504 91805.6575 5.8262 6.1318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 27000 WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27100 -306.325 263.378 75.221 263.378 -482.488 -49.0438 75.221 -49.0438 -179.669 GPRESSURE: 27100 -86.9033 114.041 156.408 348.034 -554.814 -101.035 34.5235 -177.582 -232.311 PRESSAVG: 27100 23.3899 70.243 -178.397 70.243 -51.22 -55.1928 -178.397 -55.1928 -53.8289 GPRESSAVG: 27100 17.0724 64.3335 -173.94 73.2602 -43.3844 -57.6521 -175.474 -55.5548 -54.3932 ENERGY: 27100 59.7640 163.8580 313.3186 0.0000 -32187.5408 3164.1713 0.0000 0.0000 5570.0638 -22916.3650 300.7171 -28486.4289 -22901.3405 301.2250 -322.8275 -291.3427 92491.1123 -27.2197 -26.9017 PRESSURE: 27200 -369.78 154.696 20.5435 154.696 409.316 -105.313 20.5435 -105.313 -152.154 GPRESSURE: 27200 -248.827 97.5046 153.222 45.291 380.878 170 -110.683 -180.561 -90.356 PRESSAVG: 27200 13.7153 177.812 113.18 177.812 34.3406 -9.90132 113.18 -9.90132 -62.0281 GPRESSAVG: 27200 19.9841 179.273 108.498 176.951 35.5225 -12.5425 114.668 -14.224 -67.0635 ENERGY: 27200 58.1452 129.9462 317.6579 0.0000 -32254.5525 3210.1492 0.0000 0.0000 5600.6490 -22938.0050 302.3683 -28538.6540 -22923.9087 298.9282 -37.5395 13.8984 91714.0270 -4.6574 -3.8523 WRITING COORDINATES TO DCD FILE AT STEP 27250 PRESSURE: 27300 -190.819 196.028 -230.652 196.028 -486.203 533.916 -230.652 533.916 -420.481 GPRESSURE: 27300 -177.463 173.974 -267.354 254.279 -501.899 422.289 -153.184 327.554 -306.677 PRESSAVG: 27300 -58.9579 90.6559 -64.2834 90.6559 42.9851 45.7909 -64.2834 45.7909 -18.3665 GPRESSAVG: 27300 -60.5927 87.4624 -66.7184 94.5089 40.2093 48.9491 -63.149 42.8524 -14.8265 ENERGY: 27300 52.1502 139.1367 322.9235 0.0000 -31984.2324 3047.0025 0.0000 0.0000 5456.1337 -22966.8857 294.5662 -28423.0194 -22949.4632 296.3760 -365.8345 -328.6797 92206.8688 -11.4464 -11.7367 PRESSURE: 27400 73.2791 -364.593 -359.769 -364.593 -37.588 -459.971 -359.769 -459.971 -321.801 GPRESSURE: 27400 118.6 -394.387 -152.504 -349.507 52.8917 -321.661 -443.595 -594.111 -332.318 PRESSAVG: 27400 -118.645 3.61373 -10.5112 3.61373 130.972 73.2503 -10.5112 73.2503 -18.8524 GPRESSAVG: 27400 -118.465 11.6466 -7.03411 12.7568 131.644 66.2057 -17.672 82.5242 -20.4971 ENERGY: 27400 63.4729 133.1961 320.8904 0.0000 -32142.3451 3169.6749 0.0000 0.0000 5524.1400 -22930.9708 298.2377 -28455.1108 -22917.3396 297.4713 -95.3700 -53.6086 91830.3563 -2.1753 -2.4396 PRESSURE: 27500 691.177 -320.822 -113.913 -320.822 199.221 -477.064 -113.913 -477.064 585.996 GPRESSURE: 27500 747.203 -210.482 -109.164 -271.959 265.422 -538.073 129.236 -367.005 575.326 PRESSAVG: 27500 -81.9303 -110.301 87.4106 -110.301 1.76297 -52.1897 87.4106 -52.1897 76.2282 GPRESSAVG: 27500 -80.5273 -110.384 92.1038 -121.614 7.00141 -44.0029 95.3204 -53.8516 69.7007 ENERGY: 27500 55.2389 157.7399 319.3216 0.0000 -32294.2037 3322.8530 0.0000 0.0000 5545.3554 -22893.6950 299.3831 -28439.0503 -22883.0774 297.8420 492.1311 529.3172 91204.3237 -1.3130 -1.2751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27600 10.1537 -206.462 213.005 -206.462 -149.431 31.6231 213.005 31.6231 80.9327 GPRESSURE: 27600 42.7902 -311.384 278.664 -149.086 -72.0886 51.3925 194.268 -191.476 52.0148 PRESSAVG: 27600 129.667 11.3916 90.3915 11.3916 -82.8585 -50.8435 90.3915 -50.8435 -4.10807 GPRESSAVG: 27600 126.465 10.5991 76.7882 11.9723 -83.8408 -59.0807 78.109 -52.2136 0.608459 ENERGY: 27600 56.2798 159.9015 314.3546 0.0000 -32067.5545 3084.0991 0.0000 0.0000 5621.2477 -22831.6718 303.4804 -28452.9195 -22823.8543 298.7771 -19.4481 7.5721 91042.6366 14.2336 14.4108 PRESSURE: 27700 387.917 372.657 -56.5043 372.657 -447.68 34.9274 -56.5043 34.9274 -151.3 GPRESSURE: 27700 343.311 224.715 -40.7404 262.17 -286.222 99.5329 64.2723 -33.5275 -148.068 PRESSAVG: 27700 24.1384 222.986 63.4324 222.986 -78.5339 -3.33924 63.4324 -3.33924 -41.7447 GPRESSAVG: 27700 30.4708 229.708 77.8095 226.174 -84.2271 -1.8433 69.5643 -3.1801 -43.6563 ENERGY: 27700 63.5662 136.5914 318.9343 0.0000 -32088.5067 3144.2893 0.0000 0.0000 5535.2474 -22889.8780 298.8374 -28425.1254 -22877.1595 299.1123 -70.3541 -30.3263 91401.7575 -32.0467 -32.4709 WRITING COORDINATES TO DCD FILE AT STEP 27750 PRESSURE: 27800 291.507 537.147 -218.217 537.147 649.129 -6.40466 -218.217 -6.40466 -277.134 GPRESSURE: 27800 314.727 528.646 -79.7848 503.35 575.465 91.0786 -309.681 -256.114 -120.679 PRESSAVG: 27800 267.422 218.199 -80.0223 218.199 43.3589 36.005 -80.0223 36.005 -202.378 GPRESSAVG: 27800 260.856 215.712 -89.3342 216.165 43.818 40.3325 -80.0681 34.1182 -198.295 ENERGY: 27800 56.8004 133.6993 315.7541 0.0000 -32171.4646 3236.6487 0.0000 0.0000 5467.6864 -22960.8757 295.1899 -28428.5621 -22951.2622 298.1032 221.1674 256.5045 91347.7807 36.1345 35.4594 PRESSURE: 27900 299.434 81.8801 451.848 81.8801 143.509 156.142 451.848 156.142 -778.994 GPRESSURE: 27900 190.911 63.2075 377.218 191.085 207.853 218.298 346.315 212.872 -668.326 PRESSAVG: 27900 231.856 176.174 -141.263 176.174 11.5967 109.467 -141.263 109.467 -97.6872 GPRESSAVG: 27900 229.957 178.785 -139.773 187.665 11.8091 106.496 -142.468 103.603 -91.596 ENERGY: 27900 66.2670 140.3651 321.0422 0.0000 -32077.2237 3134.0555 0.0000 0.0000 5501.3490 -22914.1449 297.0073 -28415.4939 -22903.1594 297.9421 -112.0166 -89.8540 91463.6809 48.5885 50.0567 PRESSURE: 28000 -282.207 4.64081 136.016 4.64081 -302.749 -309.779 136.016 -309.779 85.674 GPRESSURE: 28000 -94.5722 79.9598 135.009 62.9287 -350.257 -258.88 149.276 -322.226 63.7737 PRESSAVG: 28000 29.5438 -36.921 48.5274 -36.921 10.9079 57.6052 48.5274 57.6052 -81.4603 GPRESSAVG: 28000 37.9866 -38.836 45.1157 -52.071 15.7884 56.5825 52.062 61.6553 -95.945 TIMING: 28000 CPU: 5284.56, 0.184196/step Wall: 7293.09, 0.322271/step, 42.3428 hours remaining, 23.765671 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: 28000 61.9190 149.2431 326.2872 0.0000 -32048.2636 3135.1922 0.0000 0.0000 5524.0224 -22851.5997 298.2314 -28375.6221 -22830.8252 297.0448 -166.4273 -127.0184 91564.5265 -13.6695 -14.0567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 28000 WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28100 -445.038 -161.186 64.7602 -161.186 113.826 69.4404 64.7602 69.4404 260.282 GPRESSURE: 28100 -449.669 -242.274 90.5192 -21.856 177.816 95.0337 145.834 -112.018 257.616 PRESSAVG: 28100 41.3552 67.3868 159.993 67.3868 49.1071 2.43311 159.993 2.43311 -50.3752 GPRESSAVG: 28100 43.0298 68.3962 171.28 65.1877 43.3692 -1.77665 152.92 -3.9932 -44.9339 ENERGY: 28100 53.5516 137.9438 320.1486 0.0000 -32003.9353 3056.2235 0.0000 0.0000 5480.5750 -22955.4929 295.8857 -28436.0679 -22939.0205 298.1831 -23.6434 -4.7456 90869.4878 13.3624 13.8217 LDB: ============= START OF LOAD BALANCING ============== 7332.33 LDB: ============== END OF LOAD BALANCING =============== 7332.33 LDB: ============= START OF LOAD BALANCING ============== 7347.7 LDB: TIME 7347.7 LOAD: AVG 13.1332 MAX 17.4377 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 4.73159 LDB: TIME 7347.7 LOAD: AVG 13.1332 MAX 13.7861 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 4.73159 LDB: ============== END OF LOAD BALANCING =============== 7347.7 PRESSURE: 28200 358.869 -73.8588 -0.510834 -73.8588 -93.1423 -252.993 -0.510834 -252.993 206.603 GPRESSURE: 28200 358.231 -153.51 40.7907 27.1307 131.577 8.19658 -109.43 -500.259 91.5413 PRESSAVG: 28200 -35.3828 -9.85106 49.9754 -9.85106 -19.4544 19.7957 49.9754 19.7957 134.691 GPRESSAVG: 28200 -39.3234 -11.4418 37.225 -5.94654 -16.6887 26.4786 55.9043 31.1351 137.86 ENERGY: 28200 61.3094 138.3247 322.5152 0.0000 -32148.2258 3145.3059 0.0000 0.0000 5651.9174 -22828.8531 305.1362 -28480.7706 -22818.9493 299.5886 157.4433 193.7830 90571.8593 26.6180 27.2826 WRITING COORDINATES TO DCD FILE AT STEP 28250 PRESSURE: 28300 144.242 197.832 121.187 197.832 18.1499 89.2262 121.187 89.2262 379.783 GPRESSURE: 28300 324.315 78.0442 146.956 448.592 -0.947363 133.908 30.4895 130.07 328.097 PRESSAVG: 28300 -50.8911 12.4765 164.873 12.4765 13.6705 20.1074 164.873 20.1074 120.112 GPRESSAVG: 28300 -40.2108 23.1586 174.548 15.3089 10.4572 11.5476 155.188 16.2407 113.62 ENERGY: 28300 55.1874 143.1890 321.9246 0.0000 -32119.6534 3111.9578 0.0000 0.0000 5577.3510 -22910.0437 301.1105 -28487.3946 -22899.6853 299.1916 180.7249 217.1549 90707.2921 27.6304 27.9555 PRESSURE: 28400 75.6494 -189.552 53.7358 -189.552 322.068 55.9019 53.7358 55.9019 -147.015 GPRESSURE: 28400 116.152 -100.143 19.1004 -168.529 396.043 72.2892 35.8058 78.8602 -178.617 PRESSAVG: 28400 -24.2613 196.318 -24.9279 196.318 -42.2252 88.7958 -24.9279 88.7958 190.13 GPRESSAVG: 28400 -29.7428 189.114 -40.1216 195.537 -35.3731 93.2659 -12.5554 89.1244 191.161 ENERGY: 28400 55.6169 137.4660 320.7411 0.0000 -32272.3306 3237.1156 0.0000 0.0000 5537.9668 -22983.4243 298.9842 -28521.3911 -22966.3435 298.4926 83.5674 111.1928 91428.0100 41.2145 42.0150 PRESSURE: 28500 -504.878 -117.512 184.823 -117.512 -326.946 19.0213 184.823 19.0213 -523.483 GPRESSURE: 28500 -407.526 -172.618 34.3671 9.89553 -326.295 -140.055 255.552 149.426 -481.477 PRESSAVG: 28500 39.5111 83.38 -3.39629 83.38 -48.6132 160.369 -3.39629 160.369 -1.16826 GPRESSAVG: 28500 34.207 75.8602 5.95014 84.3041 -47.722 163.2 -8.52748 159.292 2.9503 ENERGY: 28500 62.4984 139.0180 325.1042 0.0000 -32076.7225 3061.4855 0.0000 0.0000 5575.6399 -22912.9765 301.0181 -28488.6164 -22901.5591 297.3204 -451.7690 -405.0990 91688.4685 -3.4235 -3.5216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 WRITING COORDINATES TO DCD FILE AT STEP 28500 WRITING COORDINATES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28600 49.1718 164.838 -123.897 164.838 754.931 13.0469 -123.897 13.0469 -195.792 GPRESSURE: 28600 135.767 233.074 -95.4869 160.142 774.255 -26.8413 -50.1774 53.0721 -229.726 PRESSAVG: 28600 -66.3465 15.7284 109.954 15.7284 -27.3845 183.694 109.954 183.694 25.6537 GPRESSAVG: 28600 -59.1007 24.6572 110.824 10.7806 -27.2094 173.921 112.154 179.447 23.2289 ENERGY: 28600 56.1270 144.4919 318.4265 0.0000 -32167.9381 3236.4742 0.0000 0.0000 5470.1611 -22942.2573 295.3235 -28412.4184 -22926.6543 295.8548 202.7702 226.7650 91290.6244 -22.6924 -21.0270 PRESSURE: 28700 -194.62 207.643 103.045 207.643 -420.776 22.1754 103.045 22.1754 -71.3009 GPRESSURE: 28700 -193.332 83.8341 14.3774 91.4625 -384.198 57.4439 246.077 -29.8629 -4.82203 PRESSAVG: 28700 104.352 -154.463 121.336 -154.463 -65.5629 -29.6727 121.336 -29.6727 24.2022 GPRESSAVG: 28700 99.9714 -151.686 115.612 -156.006 -63.3087 -19.0497 121.515 -18.2168 26.7453 ENERGY: 28700 62.1915 125.0716 323.3561 0.0000 -32092.8425 3100.0679 0.0000 0.0000 5590.7762 -22891.3792 301.8353 -28482.1553 -22871.6476 300.5276 -228.8987 -194.1174 91564.6909 20.9972 21.1360 WRITING COORDINATES TO DCD FILE AT STEP 28750 PRESSURE: 28800 458.409 -12.5497 -199.853 -12.5497 -19.9587 357.605 -199.853 357.605 -531.173 GPRESSURE: 28800 406.502 194.25 -99.9162 0.673509 -23.2402 441.841 -233.122 157.946 -367.462 PRESSAVG: 28800 82.1042 63.0259 131.005 63.0259 -6.71624 -138.1 131.005 -138.1 -70.0412 GPRESSAVG: 28800 82.7183 61.6276 132.864 64.6055 -6.94114 -141.175 121.361 -150.434 -69.6317 ENERGY: 28800 67.4831 154.0541 318.1182 0.0000 -32156.5124 3112.4795 0.0000 0.0000 5501.0980 -23003.2795 296.9937 -28504.3775 -22986.8974 299.8656 -30.9074 5.2666 90925.9303 1.7823 2.0485 PRESSURE: 28900 -549.986 -297.12 185.313 -297.12 229.137 71.8215 185.313 71.8215 159.575 GPRESSURE: 28900 -582.254 -364.549 156.643 -222.658 404.047 60.468 224.536 189.77 122.129 PRESSAVG: 28900 -122.365 -45.3069 -23.1328 -45.3069 81.8761 140.466 -23.1328 140.466 25.5397 GPRESSAVG: 28900 -123.905 -55.8436 -22.3415 -36.7859 87.7564 142.645 -16.9504 137.441 17.2438 ENERGY: 28900 61.7076 144.5144 318.7843 0.0000 -32177.3676 3153.2864 0.0000 0.0000 5557.6867 -22941.3882 300.0488 -28499.0749 -22920.4608 298.1775 -53.7578 -18.6925 91251.8813 -4.9832 -6.3015 PRESSURE: 29000 -435.195 261.411 -92.6274 261.411 -132.004 104.858 -92.6274 104.858 -177.899 GPRESSURE: 29000 -364.031 195.267 26.3766 97.5825 -30.0745 126.466 -116.944 93.5822 -246.493 PRESSAVG: 29000 -9.13224 -109.855 110.824 -109.855 76.9661 -88.2379 110.824 -88.2379 103.911 GPRESSAVG: 29000 -9.94434 -98.0197 119.92 -116.113 77.6678 -101.341 103.846 -72.2199 104.921 TIMING: 29000 CPU: 5520.21, 0.235647/step Wall: 7577.75, 0.284654/step, 37.3214 hours remaining, 27.176132 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: 29000 55.6884 142.9014 320.1576 0.0000 -31998.5906 3013.6107 0.0000 0.0000 5546.9290 -22919.3034 299.4680 -28466.2325 -22907.2302 299.4127 -248.3662 -213.5328 91224.6669 57.2482 57.5481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 29000 WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29100 -117.599 -397.597 540.588 -397.597 -210.624 131.714 540.588 131.714 -497.089 GPRESSURE: 29100 -289.882 -463.862 684.321 -357.616 -125.534 192.974 470.564 66.2157 -323.736 PRESSAVG: 29100 -94.924 39.7508 -4.12833 39.7508 116.993 -68.3508 -4.12833 -68.3508 0.957801 GPRESSAVG: 29100 -89.4194 31.9048 -1.46404 45.9935 106.919 -64.5248 -5.44202 -84.7692 4.21502 ENERGY: 29100 69.3258 144.9206 328.6665 0.0000 -32124.4457 3067.3426 0.0000 0.0000 5534.3826 -22979.8076 298.7907 -28514.1902 -22969.8241 298.0345 -275.1043 -246.3838 90786.3534 7.6757 7.2381 PRESSURE: 29200 -106.569 -223.922 -35.2583 -223.922 -896.662 -104.623 -35.2583 -104.623 -603.933 GPRESSURE: 29200 -75.6988 -235.038 39.1445 -316.437 -813.425 17.6114 -63.3687 -273.539 -677.401 PRESSAVG: 29200 -16.3588 -70.3524 121.153 -70.3524 55.9076 -55.4336 121.153 -55.4336 15.5042 GPRESSAVG: 29200 -18.8645 -73.9669 112.247 -69.0742 67.1386 -56.4513 120.16 -48.6633 9.72317 ENERGY: 29200 60.8305 149.8442 316.3572 0.0000 -31982.3406 2981.6359 0.0000 0.0000 5537.6998 -22935.9729 298.9698 -28473.6727 -22921.4671 298.2716 -535.7212 -522.1749 90884.4870 18.3510 19.3324 WRITING COORDINATES TO DCD FILE AT STEP 29250 PRESSURE: 29300 122.043 -84.6008 228.225 -84.6008 -225.943 -94.3298 228.225 -94.3298 43.6503 GPRESSURE: 29300 89.1111 -2.59985 303.458 -211.455 -182.964 -66.2866 55.7836 -55.6175 143.815 PRESSAVG: 29300 218.894 42.7357 18.6223 42.7357 -6.67452 13.8689 18.6223 13.8689 -146.864 GPRESSAVG: 29300 216.919 50.2087 29.1845 38.7843 -10.4987 18.1698 21.0045 15.7844 -141.255 ENERGY: 29300 64.6276 138.3072 320.4578 0.0000 -32029.7612 3097.3174 0.0000 0.0000 5559.6236 -22849.4277 300.1534 -28409.0513 -22842.0868 300.0742 -20.0832 16.6542 90720.3937 21.7851 21.7220 PRESSURE: 29400 -216.895 -230.421 254.36 -230.421 306.609 527.905 254.36 527.905 260.473 GPRESSURE: 29400 29.6959 -178.95 224.008 -438.232 213.265 512.459 50.6839 702.181 213.563 PRESSAVG: 29400 110.377 -50.3959 -24.7547 -50.3959 -165.064 54.6194 -24.7547 54.6194 165.326 GPRESSAVG: 29400 119.969 -50.7591 -29.5416 -50.9139 -167.839 45.4232 -35.6269 50.9304 162.524 ENERGY: 29400 61.0574 151.2806 318.4467 0.0000 -32063.7232 3127.3464 0.0000 0.0000 5500.3621 -22905.2299 296.9540 -28405.5921 -22895.4447 299.0285 116.7288 152.1749 90971.4929 36.8799 38.2181 PRESSURE: 29500 264.637 185.717 -74.4576 185.717 9.72426 254.329 -74.4576 254.329 -328.803 GPRESSURE: 29500 147.226 298.204 -133.955 282.685 72.9491 265.489 -149.601 321.047 -190.391 PRESSAVG: 29500 100.685 -30.4429 -8.5065 -30.4429 62.6862 19.4648 -8.5065 19.4648 -141.119 GPRESSAVG: 29500 93.4931 -26.1504 -23.7641 -28.2567 68.4559 29.453 8.19394 14.8879 -143.01 ENERGY: 29500 56.0570 139.9943 323.2097 0.0000 -32018.5395 3076.5269 0.0000 0.0000 5604.1352 -22818.6163 302.5565 -28422.7515 -22811.5097 300.8233 -18.1470 9.9282 90723.6711 7.4174 6.3129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29600 -649.814 312.084 217.651 312.084 405.773 16.2361 217.651 16.2361 375.3 GPRESSURE: 29600 -684.369 235.25 349.766 241.483 498.764 -62.0266 159.435 80.5098 444.073 PRESSAVG: 29600 -63.574 63.3721 81.5408 63.3721 68.0264 33.3293 81.5408 33.3293 -32.7094 GPRESSAVG: 29600 -64.4992 60.6831 78.8951 62.582 68.4364 32.9931 79.2478 32.3154 -27.2308 ENERGY: 29600 60.6171 131.4262 319.5889 0.0000 -31929.0459 3092.3398 0.0000 0.0000 5479.4631 -22845.6109 295.8257 -28325.0739 -22828.4337 299.1354 43.7530 86.1558 90779.2318 -9.4190 -7.7645 PRESSURE: 29700 71.5332 -238.709 42.1125 -238.709 -56.0645 53.9875 42.1125 53.9875 307.219 GPRESSURE: 29700 104.911 -173.266 102.727 -174.733 13.6468 35.6949 112.322 29.3115 311.825 PRESSAVG: 29700 -273.694 -70.9962 79.733 -70.9962 8.10702 11.8317 79.733 11.8317 245.126 GPRESSAVG: 29700 -264.884 -68.953 80.0069 -72.2985 10.1188 13.9183 80.2299 14.9104 236.332 ENERGY: 29700 69.0132 153.1093 322.9600 0.0000 -31995.9480 3142.8845 0.0000 0.0000 5438.0229 -22869.9581 293.5884 -28307.9810 -22858.5442 299.0248 107.5627 143.4608 90550.7376 -6.8206 -6.1442 WRITING COORDINATES TO DCD FILE AT STEP 29750 PRESSURE: 29800 219.844 20.441 -70.6444 20.441 205.059 -18.9209 -70.6444 -18.9209 -315.715 GPRESSURE: 29800 224.148 -156.932 -114.509 47.0317 150.316 -64.8996 -206.987 77.8388 -193.668 PRESSAVG: 29800 66.0317 -66.8287 -75.9381 -66.8287 -297.685 -44.0416 -75.9381 -44.0416 236.403 GPRESSAVG: 29800 58.653 -75.3879 -72.8574 -72.8879 -296.638 -42.008 -77.4331 -49.0538 246.004 ENERGY: 29800 58.4513 143.0810 320.3866 0.0000 -31971.7056 3102.3230 0.0000 0.0000 5426.3103 -22921.1533 292.9561 -28347.4636 -22911.5265 298.6397 36.3960 60.2655 90813.0359 1.5833 2.6733 PRESSURE: 29900 47.9684 148.95 -110.724 148.95 291.115 112.258 -110.724 112.258 -537.816 GPRESSURE: 29900 113.447 243.828 -202.147 176.372 312.881 -33.914 -27.5633 159.753 -546.438 PRESSAVG: 29900 6.33222 44.3574 -53.9078 44.3574 135.762 50.0178 -53.9078 50.0178 -124.251 GPRESSAVG: 29900 10.9548 44.9888 -56.757 56.9564 131.157 51.8613 -46.8357 45.3651 -123.471 ENERGY: 29900 69.1779 150.0750 323.9317 0.0000 -32150.3760 3128.4097 0.0000 0.0000 5485.8201 -22992.9616 296.1689 -28478.7817 -22981.1087 297.3488 -66.2440 -40.0369 90798.4798 5.9478 6.2136 PRESSURE: 30000 -206.474 118.377 378.007 118.377 668.99 -320.013 378.007 -320.013 596.887 GPRESSURE: 30000 -136.905 182.506 308.822 66.9393 690.777 -88.6914 464.604 -331.244 571.006 PRESSAVG: 30000 -80.4652 133.976 7.76992 133.976 135.986 -144.192 7.76992 -144.192 -10.9658 GPRESSAVG: 30000 -82.4759 139.217 15.2482 122.173 139.449 -153.347 5.69071 -137.76 -10.4009 TIMING: 30000 CPU: 5769.86, 0.249656/step Wall: 7853.01, 0.275261/step, 36.0134 hours remaining, 27.216995 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: 30000 58.4890 157.1243 321.4109 0.0000 -32236.9379 3198.3080 0.0000 0.0000 5556.9762 -22944.6294 300.0105 -28501.6056 -22932.2979 297.5366 353.1343 374.9592 90495.9317 14.8517 15.5240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 30000 WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30100 -46.3846 185.995 53.4057 185.995 -161.946 196.723 53.4057 196.723 321.781 GPRESSURE: 30100 41.1649 178.461 -89.3665 73.9651 -172.537 50.9131 137.934 325.918 316.477 PRESSAVG: 30100 0.0349032 -67.7192 129.52 -67.7192 103.725 70.9598 129.52 70.9598 -191.192 GPRESSAVG: 30100 1.37767 -66.206 126.3 -62.1603 101.093 69.356 125.821 67.3234 -190.197 ENERGY: 30100 64.5399 151.7536 324.7204 0.0000 -32108.0362 3112.1284 0.0000 0.0000 5562.2156 -22892.6784 300.2933 -28454.8940 -22873.5355 298.5313 37.8169 61.7014 90634.7286 -29.1439 -29.2419 LDB: ============= START OF LOAD BALANCING ============== 7895.8 LDB: ============== END OF LOAD BALANCING =============== 7895.8 LDB: ============= START OF LOAD BALANCING ============== 7908.24 LDB: TIME 7908.24 LOAD: AVG 9.16313 MAX 12.2738 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.9766 LDB: TIME 7908.24 LOAD: AVG 9.16313 MAX 9.61899 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.9766 LDB: ============== END OF LOAD BALANCING =============== 7908.25 PRESSURE: 30200 -592.233 -500.688 -263.901 -500.688 -646.757 388.103 -263.901 388.103 -249.535 GPRESSURE: 30200 -465.975 -597.158 -126.394 -435.669 -597.441 432.537 -319.072 223.527 -279.098 PRESSAVG: 30200 -88.1155 -106.886 61.1796 -106.886 29.5713 -49.4712 61.1796 -49.4712 162.334 GPRESSAVG: 30200 -93.6394 -121.464 65.6 -105.965 35.5466 -49.4173 58.7828 -42.4025 164.822 ENERGY: 30200 71.1943 138.4893 319.8466 0.0000 -32031.3845 3029.1148 0.0000 0.0000 5507.4820 -22965.2574 297.3384 -28472.7394 -22961.9164 298.2250 -496.1749 -447.5045 91276.3059 34.5966 35.5764 WRITING COORDINATES TO DCD FILE AT STEP 30250 PRESSURE: 30300 -231.511 56.2929 -234.257 56.2929 -84.2021 -352.475 -234.257 -352.475 -211.445 GPRESSURE: 30300 -195.765 -110.766 -116.104 -4.88083 -58.2792 -399.96 -277.806 -252.637 -129.758 PRESSAVG: 30300 -130.114 -298.932 -69.0904 -298.932 94.3688 -4.49739 -69.0904 -4.49739 17.5351 GPRESSAVG: 30300 -125.236 -288.818 -72.2669 -301.853 91.7545 -10.5975 -74.7831 -0.337452 19.383 ENERGY: 30300 77.4807 144.3173 319.6429 0.0000 -32109.8638 3108.1163 0.0000 0.0000 5537.5903 -22922.7162 298.9639 -28460.3066 -22907.3064 299.3523 -175.7193 -127.9341 90923.8984 -6.0702 -4.6996 PRESSURE: 30400 125.785 -204.132 -179.852 -204.132 288.43 34.3129 -179.852 34.3129 438.975 GPRESSURE: 30400 204.058 -366.21 -394.486 139.428 304.218 -21.264 -171.138 70.0847 427.566 PRESSAVG: 30400 89.5462 -124.608 -121.996 -124.608 -63.0454 34.1718 -121.996 34.1718 79.4232 GPRESSAVG: 30400 86.2405 -127.017 -124.745 -120.153 -56.6697 45.5657 -123.835 16.9568 75.3784 ENERGY: 30400 54.4814 153.2596 318.6735 0.0000 -32236.1197 3180.4993 0.0000 0.0000 5581.6592 -22947.5467 301.3431 -28529.2059 -22936.5209 300.4914 284.3967 311.9472 90443.1903 35.3080 34.9831 PRESSURE: 30500 -129.278 -362.359 -10.285 -362.359 -406.645 64.1075 -10.285 64.1075 -433.56 GPRESSURE: 30500 -108.799 -235.046 -230.42 -612.775 -375.075 206.764 204.835 -175.956 -380.151 PRESSAVG: 30500 6.56743 -142.44 108.001 -142.44 -57.7614 11.876 108.001 11.876 137.585 GPRESSAVG: 30500 2.95143 -142.131 116.684 -149.65 -56.5766 7.41609 117.443 18.1254 136.134 ENERGY: 30500 68.3964 153.0530 316.2127 0.0000 -32089.7731 3058.2999 0.0000 0.0000 5592.6893 -22901.1218 301.9386 -28493.8111 -22885.7844 299.5885 -323.1609 -288.0085 90981.4679 28.7972 27.5030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30600 -96.6341 262.159 106.851 262.159 314.185 -297.766 106.851 -297.766 -8.37307 GPRESSURE: 30600 65.1205 311.57 -83.5266 230.364 152.596 -458.25 66.6183 -86.585 74.5236 PRESSAVG: 30600 59.3839 19.6632 42.4049 19.6632 21.8837 -164.167 42.4049 -164.167 -96.336 GPRESSAVG: 30600 61.6208 23.3644 41.9405 27.4283 22.4038 -166.563 40.4614 -151.016 -98.9942 ENERGY: 30600 64.1117 152.6593 315.5802 0.0000 -32018.9902 3146.8454 0.0000 0.0000 5507.1963 -22832.5972 297.3230 -28339.7936 -22821.9623 300.2298 69.7259 97.4135 90612.4270 -5.0228 -4.9898 PRESSURE: 30700 133.772 -168.778 -195.555 -168.778 -121.614 -22.1347 -195.555 -22.1347 278.683 GPRESSURE: 30700 106.777 -229.872 -144.809 -93.5875 -11.7226 18.5709 -225.879 -19.4452 332.382 PRESSAVG: 30700 81.7609 -108.929 85.2078 -108.929 -103.498 -2.74126 85.2078 -2.74126 81.7883 GPRESSAVG: 30700 85.1057 -115.05 78.7771 -104.604 -106.276 1.87305 87.6656 -13.6258 81.7857 ENERGY: 30700 70.1585 141.1297 318.7500 0.0000 -32021.1829 3160.2900 0.0000 0.0000 5603.6322 -22727.2224 302.5293 -28330.8546 -22714.1515 299.9561 96.9470 142.4787 91041.6451 20.0170 20.2052 WRITING COORDINATES TO DCD FILE AT STEP 30750 PRESSURE: 30800 543.258 290.841 -174.544 290.841 -114.791 -359.474 -174.544 -359.474 172.567 GPRESSURE: 30800 617.22 415.821 -388.409 95.9971 -34.9851 -337.746 -114.242 -349.848 123.52 PRESSAVG: 30800 27.0408 -64.5904 -216.889 -64.5904 -72.6783 -33.8581 -216.889 -33.8581 91.9713 GPRESSAVG: 30800 30.4276 -64.8108 -212.31 -59.731 -76.5492 -39.319 -222.579 -25.2846 93.529 ENERGY: 30800 63.8423 132.3642 322.2888 0.0000 -32125.1489 3163.9707 0.0000 0.0000 5656.1451 -22786.5379 305.3644 -28442.6830 -22771.0986 302.9442 200.3450 235.2515 90579.5628 15.4446 15.8025 PRESSURE: 30900 546.015 279.826 -100.896 279.826 200.705 168.01 -100.896 168.01 354.922 GPRESSURE: 30900 577.676 130.986 -126.881 417.491 247.72 153.373 -317.127 18.3372 395.013 PRESSAVG: 30900 0.714452 -20.8131 -193.855 -20.8131 -101.597 -72.257 -193.855 -72.257 98.2408 GPRESSAVG: 30900 -4.58926 -22.0338 -192.89 -29.033 -97.4786 -62.8825 -187.158 -79.8667 97.8806 ENERGY: 30900 59.4911 135.2707 320.3488 0.0000 -32161.0256 3176.2601 0.0000 0.0000 5653.7151 -22815.9399 305.2332 -28469.6550 -22797.6226 302.3534 367.2141 406.8031 90104.2576 -0.8805 -1.3958 PRESSURE: 31000 486.898 -632.284 144.442 -632.284 963.126 337.399 144.442 337.399 594.633 GPRESSURE: 31000 527.025 -649.117 -19.2859 -646.569 997.046 390.647 129.522 449.973 630.674 PRESSAVG: 31000 -63.0614 70.6157 -1.5439 70.6157 90.6811 -13.1686 -1.5439 -13.1686 -100.777 GPRESSAVG: 31000 -66.5373 82.1062 -10.8334 59.9021 89.2995 -13.8539 -8.28603 -23.0228 -94.2055 TIMING: 31000 CPU: 5979.4, 0.209533/step Wall: 8098.43, 0.245424/step, 32.0415 hours remaining, 24.645828 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: 31000 58.7916 148.7593 317.4473 0.0000 -32165.6047 3279.9415 0.0000 0.0000 5531.9972 -22828.6679 298.6619 -28360.6651 -22819.2914 299.3461 681.5523 718.2484 90256.8622 -24.3858 -23.8144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 31000 WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31100 -72.743 -191.526 -498.331 -191.526 -285.211 -131.398 -498.331 -131.398 -365.233 GPRESSURE: 31100 108.311 -183.031 -333.831 -136.903 -231.329 -101.675 -296.999 -319.99 -491.564 PRESSAVG: 31100 -11.2632 -21.9538 15.3098 -21.9538 51.0111 109.705 15.3098 109.705 37.0347 GPRESSAVG: 31100 -7.93363 -17.2732 14.7972 -12.2813 53.2483 97.5911 19.8369 120.249 30.7176 ENERGY: 31100 62.7682 135.2607 314.0648 0.0000 -31888.5510 3009.6446 0.0000 0.0000 5649.8537 -22716.9591 305.0248 -28366.8128 -22699.8831 303.0828 -241.0625 -204.8607 90997.0350 25.5942 25.3441 PRESSURE: 31200 -330.686 183.329 17.3942 183.329 -97.8638 12.6969 17.3942 12.6969 435.578 GPRESSURE: 31200 -367.605 -61.6372 -70.847 256.607 -35.0323 -65.1278 -31.1633 -84.0712 546.625 PRESSAVG: 31200 123.153 -72.9238 66.7611 -72.9238 -115.322 -4.44513 66.7611 -4.44513 -71.1728 GPRESSAVG: 31200 123.894 -78.776 68.5131 -84.0645 -115.488 0.162028 65.1954 -0.0634344 -69.4128 ENERGY: 31200 57.7214 145.2015 323.3878 0.0000 -32081.8891 3134.9987 0.0000 0.0000 5664.8780 -22755.7017 305.8359 -28420.5797 -22738.2602 304.1095 2.3428 47.9959 91387.0639 -21.1140 -20.3356 WRITING COORDINATES TO DCD FILE AT STEP 31250 PRESSURE: 31300 -574.01 -184.459 131.089 -184.459 -205.599 233.021 131.089 233.021 -197.97 GPRESSURE: 31300 -535.197 -352.596 412.749 -14.3694 -186.897 278.345 221.19 387.791 -127.848 PRESSAVG: 31300 -125.948 69.7971 -101.237 69.7971 104.046 90.5063 -101.237 90.5063 63.7493 GPRESSAVG: 31300 -124.752 72.6952 -94.6533 71.1889 107.522 84.4498 -101.203 84.5265 59.1128 ENERGY: 31300 66.8491 154.9487 319.3698 0.0000 -31932.6950 2996.7974 0.0000 0.0000 5683.5790 -22711.1509 306.8455 -28394.7299 -22702.6441 303.9492 -325.8597 -283.3139 91070.7976 13.9490 13.9608 PRESSURE: 31400 -364.869 92.2074 -228.848 92.2074 285.337 223.488 -228.848 223.488 -277.797 GPRESSURE: 31400 -214.776 92.2471 -197.358 42.8231 181.946 289.716 -243.249 210.526 -227.718 PRESSAVG: 31400 -161.142 213.711 -82.1784 213.711 225.044 144.127 -82.1784 144.127 110.31 GPRESSAVG: 31400 -155.116 221.365 -88.6501 216.145 221.933 149.44 -78.4757 143.892 109.029 ENERGY: 31400 65.4359 152.4745 322.2379 0.0000 -31926.1829 3065.6379 0.0000 0.0000 5601.1933 -22719.2034 302.3977 -28320.3967 -22709.2102 302.7580 -119.1095 -86.8491 90935.4869 58.0704 58.6152 PRESSURE: 31500 -51.7346 7.28239 -43.5681 7.28239 30.4627 203.779 -43.5681 203.779 467.754 GPRESSURE: 31500 -52.4912 98.1168 -36.7561 121.621 -80.6181 180.164 -15.4914 194.806 675.856 PRESSAVG: 31500 -5.39839 -33.3294 -199.135 -33.3294 -22.3051 -33.1657 -199.135 -33.1657 62.9347 GPRESSAVG: 31500 -13.3274 -48.5313 -199.073 -26.5459 -16.9527 -42.796 -198.306 -34.8173 68.0142 ENERGY: 31500 53.0169 149.5765 325.1127 0.0000 -31949.0982 3110.4337 0.0000 0.0000 5587.7046 -22723.2537 301.6694 -28310.9584 -22707.0016 302.3141 148.8273 180.9156 91196.5828 11.7437 12.5780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31600 -390.77 -299.201 -131.911 -299.201 -385.325 -242.331 -131.911 -242.331 -601.489 GPRESSURE: 31600 -338.602 -229.846 -130.753 -400.363 -420.325 -380.253 -288.794 20.8137 -560.983 PRESSAVG: 31600 -3.57958 -80.1354 -59.6793 -80.1354 68.6296 54.0906 -59.6793 54.0906 2.40462 GPRESSAVG: 31600 0.665109 -69.4571 -56.2772 -79.2966 66.0181 54.5784 -63.9587 60.8526 3.53885 ENERGY: 31600 57.4052 124.1641 320.6506 0.0000 -31871.6366 2982.9040 0.0000 0.0000 5547.7300 -22838.7826 299.5113 -28386.5127 -22821.9716 302.6355 -459.1945 -439.9697 91682.6949 22.4849 23.4074 PRESSURE: 31700 -521.868 85.215 -164.219 85.215 -90.7353 273.102 -164.219 273.102 -950.523 GPRESSURE: 31700 -532.914 33.9597 38.358 39.3621 -89.0563 345.372 -250.516 106.174 -841.716 PRESSAVG: 31700 44.7691 9.1588 29.7613 9.1588 6.92949 -4.04349 29.7613 -4.04349 -102.927 GPRESSAVG: 31700 43.6018 9.12438 16.6314 -4.81503 5.95465 -2.91831 30.3507 -8.51833 -103.797 ENERGY: 31700 52.9799 132.6339 325.7335 0.0000 -31719.2203 2919.8950 0.0000 0.0000 5458.8345 -22829.1435 294.7120 -28287.9780 -22821.7010 302.6263 -521.0421 -487.8953 91708.8430 -17.0761 -18.0803 WRITING COORDINATES TO DCD FILE AT STEP 31750 PRESSURE: 31800 528.346 -606.881 127.917 -606.881 249.625 -104.552 127.917 -104.552 -415.358 GPRESSURE: 31800 468.398 -743.422 147.948 -451.641 323.092 -86.9612 222.063 -70.958 -295.447 PRESSAVG: 31800 117.235 44.3053 42.3917 44.3053 20.9817 -39.9289 42.3917 -39.9289 -127.74 GPRESSAVG: 31800 117.928 44.9509 50.2491 45.3923 17.7208 -36.2608 45.1957 -39.1171 -124.615 ENERGY: 31800 57.1086 131.5396 324.4478 0.0000 -32146.1753 3184.2699 0.0000 0.0000 5581.2525 -22867.5569 301.3211 -28448.8093 -22858.1561 297.6724 120.8712 165.3474 91416.3120 3.4923 3.6778 PRESSURE: 31900 -244.779 150.841 -89.4484 150.841 -183.042 277.984 -89.4484 277.984 475.24 GPRESSURE: 31900 -199.236 167.701 -19.9851 58.7285 -210.353 486.831 -49.1539 151.422 579.272 PRESSAVG: 31900 125.771 -169.024 -20.0009 -169.024 -0.265632 -35.8457 -20.0009 -35.8457 -141.755 GPRESSAVG: 31900 122.477 -176.107 -32.3723 -161.536 4.98739 -42.4685 -11.6223 -35.4631 -142.085 ENERGY: 31900 53.8517 143.7264 327.1681 0.0000 -32036.9114 3124.0890 0.0000 0.0000 5508.4982 -22879.5780 297.3932 -28388.0762 -22868.6447 300.5834 15.8063 56.5611 91342.1955 -5.4167 -4.8737 PRESSURE: 32000 -291.414 6.12874 43.4113 6.12874 -277.602 416.122 43.4113 416.122 284.94 GPRESSURE: 32000 -200.166 -91.5485 -27.4829 64.8266 -122.779 430.595 183.52 189.301 192.244 PRESSAVG: 32000 -163.117 -113.236 -82.146 -113.236 -45.9104 139.304 -82.146 139.304 147.145 GPRESSAVG: 32000 -155.136 -105.682 -73.8121 -125.042 -54.1169 143.5 -81.2563 133.824 150.19 TIMING: 32000 CPU: 6174.91, 0.195508/step Wall: 8333.84, 0.235411/step, 30.6688 hours remaining, 24.656845 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: 32000 64.6458 139.7764 328.0615 0.0000 -32040.7620 3106.9751 0.0000 0.0000 5503.0716 -22898.2316 297.1003 -28401.3031 -22882.2583 300.6394 -94.6923 -43.5672 91355.4486 -20.6275 -19.6878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 32000 WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32100 -209.436 -352.218 75.1377 -352.218 292.005 65.5397 75.1377 65.5397 -645.919 GPRESSURE: 32100 -252.576 -285.156 159.004 -267.799 405.853 -80.9402 59.2983 196.018 -635.737 PRESSAVG: 32100 -133.224 -78.1266 -73.9956 -78.1266 124.126 -32.7218 -73.9956 -32.7218 -8.73679 GPRESSAVG: 32100 -130.258 -81.7623 -72.0312 -54.8655 128.466 -32.975 -82.4397 -23.2781 -12.5168 ENERGY: 32100 59.6713 146.5320 327.1233 0.0000 -31980.0903 3063.2210 0.0000 0.0000 5529.4816 -22854.0612 298.5261 -28383.5428 -22848.5125 299.5731 -187.7832 -160.8201 91541.2332 -5.9450 -4.7697 LDB: ============= START OF LOAD BALANCING ============== 8364.86 LDB: ============== END OF LOAD BALANCING =============== 8364.86 LDB: ============= START OF LOAD BALANCING ============== 8381.09 LDB: TIME 8381.09 LOAD: AVG 13.2578 MAX 17.8832 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 4.84834 LDB: TIME 8381.09 LOAD: AVG 13.2578 MAX 13.9131 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 4.84834 LDB: ============== END OF LOAD BALANCING =============== 8381.1 PRESSURE: 32200 81.7191 -211.391 335.213 -211.391 136.034 389.063 335.213 389.063 -173.129 GPRESSURE: 32200 223.549 -198.307 270.701 -112.457 116.905 413.569 378.649 290.938 -172.049 PRESSAVG: 32200 -0.709793 -13.1689 145.681 -13.1689 26.8996 118.554 145.681 118.554 -58.3658 GPRESSAVG: 32200 -2.6781 -12.4735 138.339 -17.9898 28.7826 116.866 147.881 112.925 -59.1615 ENERGY: 32200 56.6439 149.2001 325.1245 0.0000 -32002.1212 3075.3379 0.0000 0.0000 5640.2752 -22755.5396 304.5076 -28395.8148 -22753.4242 300.4919 14.8746 56.1348 90784.4475 -10.7253 -11.0190 WRITING COORDINATES TO DCD FILE AT STEP 32250 PRESSURE: 32300 -286.444 -212.544 -164.802 -212.544 -102.613 -144.306 -164.802 -144.306 -80.9662 GPRESSURE: 32300 -324.447 -359.06 -338.126 -209.607 1.77231 -166.58 47.9891 -183.408 -79.4329 PRESSAVG: 32300 -47.6446 20.853 106.727 20.853 217.053 -3.16785 106.727 -3.16785 -86.9196 GPRESSAVG: 32300 -55.9424 18.4741 111.944 17.21 221.666 6.17847 103.002 3.40334 -84.3017 ENERGY: 32300 63.7966 145.5026 321.2327 0.0000 -32048.9166 3108.2822 0.0000 0.0000 5595.5191 -22814.5833 302.0913 -28410.1024 -22805.8965 302.6586 -156.6744 -134.0358 90715.3505 27.4962 27.1405 PRESSURE: 32400 498.325 415.361 -146.968 415.361 -60.8619 535.364 -146.968 535.364 322.578 GPRESSURE: 32400 619.468 299.533 -250.67 329.358 -64.3407 623.22 -230.874 436.802 325.394 PRESSAVG: 32400 -120.687 28.3992 -57.2341 28.3992 -123.332 35.372 -57.2341 35.372 106.134 GPRESSAVG: 32400 -122.454 23.2826 -54.0423 19.3069 -125.004 31.9372 -49.6661 31.672 110.568 ENERGY: 32400 64.4940 158.1281 323.1552 0.0000 -32196.8805 3202.9265 0.0000 0.0000 5608.4826 -22839.6940 302.7912 -28448.1767 -22824.5721 302.2623 253.3469 293.5069 90496.2718 -45.9616 -45.6300 PRESSURE: 32500 -2.09706 136.436 83.6031 136.436 150.741 -2.84541 83.6031 -2.84541 -214.333 GPRESSURE: 32500 -19.0308 186.162 16.7038 139.969 105.515 59.1685 17.8994 75.1685 -61.7515 PRESSAVG: 32500 210.816 174.972 30.108 174.972 -183.893 -49.3578 30.108 -49.3578 -23.3511 GPRESSAVG: 32500 213.677 179.316 24.4336 181.483 -182.406 -46.8823 35.6058 -55.693 -26.1068 ENERGY: 32500 61.3218 154.2920 319.8366 0.0000 -32203.4905 3153.5314 0.0000 0.0000 5587.6215 -22926.8871 301.6650 -28514.5086 -22919.5098 299.3224 -21.8964 8.2443 91131.5380 1.1907 1.7215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32600 -290.342 -298.994 -80.3215 -298.994 -250.175 190.73 -80.3215 190.73 -154.652 GPRESSURE: 32600 -301.271 -65.7468 114.962 -388.401 -203.222 250.968 -52.7729 181.671 -115.092 PRESSAVG: 32600 118.884 -59.1313 55.1743 -59.1313 -59.6307 -35.1046 55.1743 -35.1046 -6.15556 GPRESSAVG: 32600 118.13 -57.6749 59.573 -60.0463 -61.0144 -29.6614 47.2233 -38.9312 -5.33915 ENERGY: 32600 49.0146 136.0227 322.3276 0.0000 -32008.3878 3060.5985 0.0000 0.0000 5544.3366 -22896.0878 299.3281 -28440.4244 -22883.6317 300.2857 -231.7232 -206.5285 91535.8599 17.6993 17.2587 PRESSURE: 32700 -334.635 -92.172 110.96 -92.172 170.106 333.618 110.96 333.618 -308.186 GPRESSURE: 32700 -331.419 -382.418 -55.5166 72.7783 143.718 514.846 158.737 236.107 -166.246 PRESSAVG: 32700 162.726 -92.8766 85.6746 -92.8766 25.6204 -43.376 85.6746 -43.376 -175.871 GPRESSAVG: 32700 165.728 -93.1892 82.5869 -91.0122 26.8631 -57.2648 86.1824 -26.4511 -177.734 ENERGY: 32700 61.2690 145.2822 327.4344 0.0000 -31989.5003 3038.2357 0.0000 0.0000 5513.7080 -22903.5711 297.6745 -28417.2790 -22884.9027 299.3782 -157.5718 -117.9822 91287.5953 4.1585 4.9524 WRITING COORDINATES TO DCD FILE AT STEP 32750 PRESSURE: 32800 284.951 -193.349 43.0197 -193.349 34.7009 -51.534 43.0197 -51.534 400.59 GPRESSURE: 32800 334.932 21.0789 -0.559267 -52.9345 107.799 110.296 -129.394 -149.045 357.499 PRESSAVG: 32800 -44.5894 95.5082 -45.5296 95.5082 180.45 47.0009 -45.5296 47.0009 -188.109 GPRESSAVG: 32800 -38.7487 100.029 -52.268 93.2353 179.779 60.6166 -40.1429 46.1907 -191.022 ENERGY: 32800 50.7189 148.0779 324.6449 0.0000 -32229.1431 3200.6650 0.0000 0.0000 5683.2387 -22821.7978 306.8271 -28505.0365 -22809.1646 299.6651 240.0809 266.7432 90775.1680 -17.4159 -16.6641 PRESSURE: 32900 -471.725 -152.423 55.2259 -152.423 -582.687 -523.932 55.2259 -523.932 806.223 GPRESSURE: 32900 -293.934 -108.627 140.488 -222.688 -636.842 -451.788 -20.1517 -541.69 827.929 PRESSAVG: 32900 -107.81 -78.9606 133.177 -78.9606 -205.359 -6.11397 133.177 -6.11397 259.415 GPRESSAVG: 32900 -106.891 -86.5755 139.459 -78.3808 -206.242 -6.90005 132.459 -23.4281 263.57 ENERGY: 32900 65.8573 141.8380 321.8139 0.0000 -32057.0370 3114.1558 0.0000 0.0000 5580.7200 -22832.6519 301.2924 -28413.3719 -22821.8532 300.6492 -82.7296 -34.2824 90905.3252 -17.9180 -16.5211 PRESSURE: 33000 -516.438 70.8321 -120.568 70.8321 -87.6277 -373.529 -120.568 -373.529 -553.672 GPRESSURE: 33000 -480.127 -102.712 -63.1477 147.209 -71.7666 -249.42 -210.539 -298.947 -454.682 PRESSAVG: 33000 -45.4335 -2.75317 -85.2511 -2.75317 126.016 -138.498 -85.2511 -138.498 -165.344 GPRESSAVG: 33000 -48.6062 -1.15522 -82.3667 -2.45953 130.857 -144.177 -91.2934 -127.133 -164.402 TIMING: 33000 CPU: 6307.99, 0.133084/step Wall: 8592.35, 0.25851/step, 33.6062 hours remaining, 19.683762 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: 33000 66.8129 154.8531 315.1634 0.0000 -31787.0157 2977.5618 0.0000 0.0000 5504.5121 -22768.1124 297.1780 -28272.6245 -22754.9082 297.7638 -385.9123 -335.5253 91497.4928 -28.2540 -27.3836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 33000 WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33100 527.363 -134.169 -454.458 -134.169 304.026 -4.45999 -454.458 -4.45999 124.946 GPRESSURE: 33100 520.257 95.9432 -487.284 -241.323 361.054 58.4472 -428.707 331.688 153.119 PRESSAVG: 33100 50.0912 -92.96 -55.2813 -92.96 47.0666 -37.1772 -55.2813 -37.1772 -82.052 GPRESSAVG: 33100 57.2671 -94.2812 -53.509 -95.6181 48.8912 -33.1131 -52.2712 -26.2809 -89.7042 ENERGY: 33100 46.6425 136.6980 313.8152 0.0000 -31955.6015 3144.1557 0.0000 0.0000 5605.5846 -22708.7055 302.6347 -28314.2901 -22697.8077 301.0133 318.7785 344.8099 90684.8605 5.0353 5.4847 PRESSURE: 33200 68.2271 270.097 311.956 270.097 -443.215 29.2348 311.956 29.2348 -128.858 GPRESSURE: 33200 84.4203 321.204 264.858 214.274 -316.438 11.8295 217.794 158.262 -177.194 PRESSAVG: 33200 52.2921 -147.905 -19.9564 -147.905 139.224 54.5832 -19.9564 54.5832 -90.0416 GPRESSAVG: 33200 56.7704 -143.403 -23.7378 -150.09 137.221 69.755 -24.5514 37.4736 -85.9499 ENERGY: 33200 65.0061 140.1584 315.4326 0.0000 -31773.9299 2969.5114 0.0000 0.0000 5616.9408 -22666.8806 303.2478 -28283.8214 -22651.3261 302.5269 -167.9485 -136.4038 90570.4739 33.8248 36.0138 WRITING COORDINATES TO DCD FILE AT STEP 33250 PRESSURE: 33300 554.077 17.5404 -82.2023 17.5404 -226.64 -573.593 -82.2023 -573.593 826.922 GPRESSURE: 33300 518.436 36.2038 56.8158 31.4408 -19.0197 -533.02 -290.782 -474.927 759.014 PRESSAVG: 33300 183.944 -31.7704 33.5902 -31.7704 -47.9913 9.96787 33.5902 9.96787 -59.9432 GPRESSAVG: 33300 180.543 -34.9492 40.1492 -23.0993 -43.7075 -0.711156 42.5929 21.3345 -61.5621 ENERGY: 33300 67.3983 139.6313 313.6499 0.0000 -32063.8898 3180.0159 0.0000 0.0000 5535.6167 -22827.5776 298.8573 -28363.1943 -22814.6738 301.9656 384.7863 419.4766 90525.7551 25.3364 25.0912 PRESSURE: 33400 459.848 -96.2511 -105.875 -96.2511 605.291 -228.582 -105.875 -228.582 837.13 GPRESSURE: 33400 660.75 -208.186 -272.662 -36.7864 545.424 -217.162 44.6079 -219.43 781.578 PRESSAVG: 33400 29.925 -120.175 -80.189 -120.175 -142.473 -24.0675 -80.189 -24.0675 115.203 GPRESSAVG: 33400 37.4117 -121.552 -78.8819 -127.413 -150.947 -27.6632 -85.5232 -23.6379 118.766 ENERGY: 33400 55.4370 122.6773 320.0580 0.0000 -32334.1148 3326.1961 0.0000 0.0000 5575.9483 -22933.7981 301.0347 -28509.7464 -22917.8041 300.4500 634.0897 662.5839 90515.6064 0.8851 1.7436 PRESSURE: 33500 276.595 98.5541 -179.021 98.5541 281.342 -200.378 -179.021 -200.378 -111.376 GPRESSURE: 33500 365.198 209.288 -12.0269 -26.1918 275.298 -442.671 -291.55 59.7176 -54.8178 PRESSAVG: 33500 -128.327 155.12 -52.7202 155.12 34.5731 3.29336 -52.7202 3.29336 -1.51252 GPRESSAVG: 33500 -127.927 157.014 -57.09 162.208 41.2254 3.79902 -46.1419 -1.53395 -0.142547 ENERGY: 33500 62.3069 141.9852 323.1446 0.0000 -32083.2062 3197.3542 0.0000 0.0000 5531.5744 -22826.8408 298.6391 -28358.4153 -22814.8822 300.9472 148.8538 195.2262 91011.8785 -31.7554 -28.9479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33600 551.281 -205.4 2.17708 -205.4 200.311 -215.717 2.17708 -215.717 157.257 GPRESSURE: 33600 586.631 -196.767 -51.3945 -184.034 242.507 -323.906 138.351 -42.7519 150.063 PRESSAVG: 33600 -64.2393 -76.5582 -52.4108 -76.5582 -94.1807 -71.6795 -52.4108 -71.6795 217.385 GPRESSAVG: 33600 -65.9922 -82.3106 -48.4421 -82.762 -93.9131 -76.548 -57.1887 -57.8978 219.077 ENERGY: 33600 48.6305 146.3600 324.3974 0.0000 -32095.1165 3156.7548 0.0000 0.0000 5596.4412 -22822.5326 302.1411 -28418.9738 -22802.4094 300.6699 302.9498 326.4003 90901.1728 19.6550 19.7238 PRESSURE: 33700 566.052 -0.292379 66.2258 -0.292379 -202.007 66.4034 66.2258 66.4034 -19.0565 GPRESSURE: 33700 418.782 64.0657 31.5673 -27.4353 -85.3306 -81.9215 210.683 262.173 90.4041 PRESSAVG: 33700 -2.55391 -66.7256 25.8552 -66.7256 -75.5707 -54.2739 25.8552 -54.2739 114.745 GPRESSAVG: 33700 -5.11986 -58.8113 19.0209 -70.5488 -68.1354 -54.0624 23.1915 -63.2692 110.26 ENERGY: 33700 55.3700 148.0224 320.0072 0.0000 -31979.5128 3118.2619 0.0000 0.0000 5591.6214 -22746.2299 301.8809 -28337.8512 -22734.6077 300.6004 114.9961 141.2850 91373.9876 12.2069 12.3349 WRITING COORDINATES TO DCD FILE AT STEP 33750 PRESSURE: 33800 -359.259 7.89248 199.958 7.89248 -522.999 162.312 199.958 162.312 226.103 GPRESSURE: 33800 -276.725 27.0453 36.3054 69.5562 -462.942 110.655 267.475 239.909 184.8 PRESSAVG: 33800 6.40738 28.4962 0.618844 28.4962 -78.0687 101.522 0.618844 101.522 0.634565 GPRESSAVG: 33800 12.7506 32.4324 2.10269 35.8091 -81.7438 106.56 -1.97149 96.1126 1.29941 ENERGY: 33800 70.0514 138.2176 317.6116 0.0000 -31799.3225 3029.9253 0.0000 0.0000 5529.9836 -22713.5330 298.5532 -28243.5165 -22702.8259 300.0795 -218.7181 -184.9556 91185.5536 -23.6756 -22.5646 PRESSURE: 33900 6.68561 9.7755 -160.283 9.7755 -60.6863 81.3538 -160.283 81.3538 -401.825 GPRESSURE: 33900 -118.03 -10.8659 -294.324 -45.0885 -18.6333 35.8601 -132.783 7.82376 -205.679 PRESSAVG: 33900 55.3154 -34.9164 75.6403 -34.9164 3.69153 76.1885 75.6403 76.1885 -68.0451 GPRESSAVG: 33900 55.6151 -36.9737 76.1618 -42.3446 2.44438 75.9482 83.7308 71.0093 -67.3265 ENERGY: 33900 65.6375 141.7246 315.2812 0.0000 -31856.3811 3068.0780 0.0000 0.0000 5458.0078 -22807.6520 294.6674 -28265.6598 -22794.8017 299.9111 -151.9420 -114.1140 91497.4808 -3.0127 -3.0890 PRESSURE: 34000 -268.165 -341.781 340.585 -341.781 -174.812 -5.01129 340.585 -5.01129 -551.702 GPRESSURE: 34000 -212.092 -392.384 265.049 -178.577 -106.302 -286.902 422.843 158.437 -547.436 PRESSAVG: 34000 -12.5844 -24.9937 9.17517 -24.9937 57.1718 4.96153 9.17517 4.96153 -91.233 GPRESSAVG: 34000 -11.1048 -27.6019 14.6828 -21.1538 55.1349 -7.85496 7.84008 9.11145 -88.0868 TIMING: 34000 CPU: 6428.17, 0.120176/step Wall: 8871.27, 0.278912/step, 36.1811 hours remaining, 19.686020 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: 34000 61.0143 144.7801 322.1445 0.0000 -31956.2448 3023.3056 0.0000 0.0000 5649.9423 -22755.0581 305.0295 -28405.0003 -22747.9875 300.1253 -331.5596 -288.6099 91173.3434 -15.5485 -14.6855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 34000 WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34100 -753.245 -58.4263 348.003 -58.4263 9.76808 -262.309 348.003 -262.309 603.117 GPRESSURE: 34100 -759.267 -49.9992 379.276 -266.641 156.312 -299.991 386.986 -123.021 557.57 PRESSAVG: 34100 53.3444 -120.654 144.41 -120.654 -241.632 -5.33644 144.41 -5.33644 109.392 GPRESSAVG: 34100 43.1243 -120.459 148.735 -117.231 -229.045 5.41674 133.351 -3.00198 109.771 ENERGY: 34100 60.6915 137.1606 326.2097 0.0000 -31911.8466 3052.4108 0.0000 0.0000 5521.0140 -22814.3600 298.0689 -28335.3740 -22800.7669 300.8497 -46.7865 -15.1283 90738.7501 -26.2986 -25.3831 LDB: ============= START OF LOAD BALANCING ============== 8910.49 LDB: ============== END OF LOAD BALANCING =============== 8910.49 LDB: ============= START OF LOAD BALANCING ============== 8923.72 LDB: TIME 8923.72 LOAD: AVG 9.55164 MAX 13.0539 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.93145 LDB: TIME 8923.73 LOAD: AVG 9.55164 MAX 9.99567 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.93145 LDB: ============== END OF LOAD BALANCING =============== 8923.73 PRESSURE: 34200 -374.068 31.7718 -311.175 31.7718 334.764 173.716 -311.175 173.716 304.701 GPRESSURE: 34200 -354.575 35.5147 -351.706 -51.4037 351.423 -5.91174 -330.019 326.351 373.406 PRESSAVG: 34200 43.3635 -22.4399 -114.095 -22.4399 -54.5176 94.6207 -114.095 94.6207 -55.4053 GPRESSAVG: 34200 46.2787 -20.8594 -115.299 -32.2266 -59.158 83.8591 -99.991 99.5354 -55.5682 ENERGY: 34200 53.0716 149.7869 310.5377 0.0000 -31967.8066 3126.6409 0.0000 0.0000 5555.8474 -22771.9222 299.9495 -28327.7696 -22763.8511 300.6518 88.4654 123.4178 90963.7529 -22.1865 -22.8158 WRITING COORDINATES TO DCD FILE AT STEP 34250 PRESSURE: 34300 125.889 418.411 -210.428 418.411 438.888 -144.246 -210.428 -144.246 -395.324 GPRESSURE: 34300 91.7863 361.454 -413.209 310.835 453.323 -156.669 -114.038 -93.0534 -299.397 PRESSAVG: 34300 -71.945 272.123 -175.633 272.123 17.298 123.834 -175.633 123.834 106.839 GPRESSAVG: 34300 -72.888 283.832 -172.897 272.433 13.9847 134.561 -181.662 119.458 115.895 ENERGY: 34300 63.2427 132.2402 311.0781 0.0000 -31865.5898 3095.4825 0.0000 0.0000 5566.2236 -22697.3227 300.5097 -28263.5463 -22680.6123 301.9499 56.4846 81.9040 91291.6083 17.3974 18.9971 PRESSURE: 34400 151.536 308.304 547.772 308.304 158.635 219.321 547.772 219.321 -217.076 GPRESSURE: 34400 102.45 132.194 483.569 247.548 95.876 -11.5007 626.209 186.463 -65.7364 PRESSAVG: 34400 15.2655 80.0698 73.701 80.0698 -92.791 23.7679 73.701 23.7679 101.235 GPRESSAVG: 34400 18.9208 67.4875 62.041 73.7845 -98.5076 15.4018 78.2644 27.5698 97.5672 ENERGY: 34400 60.3063 139.0689 320.2012 0.0000 -31905.0109 3098.6040 0.0000 0.0000 5626.5460 -22660.2844 303.7664 -28286.8304 -22640.7465 303.1407 31.0314 44.1965 90963.4481 7.9031 5.9935 PRESSURE: 34500 -210.235 190.595 49.9132 190.595 156.391 -91.8627 49.9132 -91.8627 247.582 GPRESSURE: 34500 -150.297 326.303 268.519 -60.9188 195.899 -29.2561 -244.146 -142.295 218.897 PRESSAVG: 34500 -84.3149 -94.9789 -3.77631 -94.9789 29.7189 42.7744 -3.77631 42.7744 8.48068 GPRESSAVG: 34500 -94.4688 -82.3613 4.62257 -102.305 30.2837 48.6132 -12.146 37.9097 16.3359 ENERGY: 34500 56.4643 147.1921 317.8035 0.0000 -31869.4044 3065.9517 0.0000 0.0000 5606.2041 -22675.7887 302.6682 -28281.9928 -22666.7945 304.6857 64.5793 88.1663 90921.5567 -15.3718 -15.9497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34600 -290.601 -204.725 121.43 -204.725 -508.047 116.38 121.43 116.38 -644.065 GPRESSURE: 34600 -164.001 -202.456 260.155 -254.124 -482.025 305.022 -16.065 -58.8528 -712.424 PRESSAVG: 34600 67.3644 57.5166 43.67 57.5166 -90.7909 -113.752 43.67 -113.752 -23.7574 GPRESSAVG: 34600 68.7939 49.1561 54.7858 63.5204 -88.3827 -111.983 34.4157 -116.949 -24.0707 ENERGY: 34600 65.1146 153.8252 312.9675 0.0000 -31906.4345 3009.8205 0.0000 0.0000 5579.6864 -22785.0203 301.2366 -28364.7068 -22774.7256 301.8567 -480.9042 -452.8165 91607.5233 -15.7280 -14.5531 PRESSURE: 34700 34.4502 -326.692 6.16967 -326.692 -358.679 30.9668 6.16967 30.9668 227.573 GPRESSURE: 34700 145.146 -399.417 -228.645 -258.804 -347.405 -185.993 -59.4348 199.89 218.405 PRESSAVG: 34700 196.075 8.34719 -142.741 8.34719 -95.3469 -134.706 -142.741 -134.706 27.0571 GPRESSAVG: 34700 205.322 7.27231 -152.022 7.69053 -98.9795 -142.948 -129.579 -130.718 22.2463 ENERGY: 34700 62.7911 149.7505 314.6999 0.0000 -31896.9481 3083.0767 0.0000 0.0000 5594.6272 -22692.0027 302.0432 -28286.6300 -22681.9531 300.6494 -32.2187 5.3822 91185.2798 42.5951 42.8631 WRITING COORDINATES TO DCD FILE AT STEP 34750 PRESSURE: 34800 434.201 379.057 -123.258 379.057 -125.491 -65.5095 -123.258 -65.5095 -410.418 GPRESSURE: 34800 419.598 288.887 85.7648 420.035 -82.3364 -60.9805 -416.71 -207.517 -336.515 PRESSAVG: 34800 185.148 48.5075 13.494 48.5075 -33.5435 -85.2517 13.494 -85.2517 -132.99 GPRESSAVG: 34800 179.33 51.1206 4.59362 55.1198 -31.9474 -81.1202 16.7637 -91.5135 -127.63 ENERGY: 34800 56.2672 142.9397 313.1495 0.0000 -31871.8943 3088.2301 0.0000 0.0000 5485.6128 -22785.6950 296.1577 -28271.3077 -22765.4045 300.4278 -33.9024 0.2490 91615.6003 6.2049 6.5843 PRESSURE: 34900 -0.770729 93.2093 -102.501 93.2093 495.903 81.3747 -102.501 81.3747 -354.035 GPRESSURE: 34900 9.24134 12.1312 93.3626 164.583 533.427 44.0846 -214.864 174.882 -301.238 PRESSAVG: 34900 -11.3039 24.6845 -99.3342 24.6845 99.1564 40.7836 -99.3342 40.7836 -114.289 GPRESSAVG: 34900 -14.5203 29.9601 -89.2528 33.2028 95.1598 42.1947 -99.9688 43.9414 -112.837 ENERGY: 34900 61.1491 146.5427 317.6909 0.0000 -31928.0267 3127.9702 0.0000 0.0000 5525.5078 -22749.1659 298.3116 -28274.6737 -22737.1572 301.1101 47.0324 80.4769 91689.2163 -8.8121 -10.7325 PRESSURE: 35000 -69.6226 195.372 -432.138 195.372 199.885 180.207 -432.138 180.207 397.469 GPRESSURE: 35000 -96.1664 98.6765 -382.922 169.844 259.168 185.228 -298.195 253.137 423.852 PRESSAVG: 35000 -20.9239 -7.05147 -218.605 -7.05147 21.2148 49.3124 -218.605 49.3124 -35.8337 GPRESSAVG: 35000 -17.5932 -7.76454 -218.194 -22.3799 23.0595 55.4526 -221.045 41.6593 -41.1626 TIMING: 35000 CPU: 6598.37, 0.170203/step Wall: 9141.12, 0.269855/step, 34.9312 hours remaining, 23.195267 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: 35000 70.4018 131.3030 308.3849 0.0000 -31984.7884 3221.1180 0.0000 0.0000 5559.5999 -22693.9809 300.1521 -28253.5808 -22679.5695 301.2469 175.9107 195.6179 91574.3945 -11.8476 -11.8987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 35000 WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35100 -328.957 -78.6823 -47.6913 -78.6823 88.2727 -172.581 -47.6913 -172.581 67.6698 GPRESSURE: 35100 -301.551 -95.3235 -130.841 -13.9166 223.902 -245.46 -50.3443 -100.594 17.7323 PRESSAVG: 35100 -69.2733 -17.6434 -20.6568 -17.6434 -91.3907 -58.478 -20.6568 -58.478 144.3 GPRESSAVG: 35100 -69.7352 -21.8189 -18.1097 -4.16839 -88.8834 -63.4223 -23.5277 -54.8666 143.46 ENERGY: 35100 76.5118 154.6085 318.0617 0.0000 -31967.6887 3143.2897 0.0000 0.0000 5592.8905 -22682.3266 301.9494 -28275.2170 -22671.3461 300.3733 -57.6716 -19.9724 91302.7434 -5.4548 -5.0528 PRESSURE: 35200 156.248 109.491 108.118 109.491 -218.711 238.141 108.118 238.141 -502.681 GPRESSURE: 35200 225.184 401.835 171.249 -93.4702 -327.168 9.45497 21.0165 528.862 -383.017 PRESSAVG: 35200 109.192 97.6011 2.60847 97.6011 27.1232 -16.2684 2.60847 -16.2684 -48.2472 GPRESSAVG: 35200 110.458 96.0573 4.7099 84.4097 25.8231 -16.1017 -6.79944 1.55447 -45.6371 ENERGY: 35200 64.4816 149.6617 315.7847 0.0000 -31803.2698 3059.3917 0.0000 0.0000 5499.6276 -22714.3225 296.9143 -28213.9501 -22701.6886 302.0017 -188.3814 -161.6671 91732.5901 29.3558 30.2145 WRITING COORDINATES TO DCD FILE AT STEP 35250 PRESSURE: 35300 19.5749 -224.607 -162.11 -224.607 -396.757 -346.491 -162.11 -346.491 19.2948 GPRESSURE: 35300 175.571 -7.86807 -317.23 -443.493 -392.738 -488.273 -2.41354 -339.711 -19.6537 PRESSAVG: 35300 268.407 -14.7119 -77.6814 -14.7119 -123.074 34.3762 -77.6814 34.3762 -175.92 GPRESSAVG: 35300 266.122 -14.1425 -72.3918 -15.3271 -116.172 30.5869 -65.4565 22.3996 -178.688 ENERGY: 35300 60.6048 146.3543 312.7171 0.0000 -31836.8736 3065.2921 0.0000 0.0000 5533.4303 -22718.4751 298.7393 -28251.9054 -22714.3776 303.4178 -119.2957 -78.9403 91269.5836 -10.1956 -9.5791 PRESSURE: 35400 494.772 -107.971 -39.9375 -107.971 901.496 133.148 -39.9375 133.148 697.862 GPRESSURE: 35400 481.883 -98.2196 14.707 -91.7539 953.69 -41.5115 32.3864 223.673 791.235 PRESSAVG: 35400 30.3762 -118.041 18.3607 -118.041 -58.1167 -0.576208 18.3607 -0.576208 -20.7909 GPRESSAVG: 35400 23.7492 -130.093 9.14581 -105.266 -56.666 -0.0680558 6.77213 -0.423593 -12.8874 ENERGY: 35400 57.4203 138.6227 319.8651 0.0000 -32066.3136 3255.9504 0.0000 0.0000 5560.4078 -22734.0473 300.1957 -28294.4552 -22730.5643 301.7884 698.0435 742.2691 90995.5334 -16.1771 -15.2681 PRESSURE: 35500 -446.806 134.439 -22.4418 134.439 -302.75 -159.926 -22.4418 -159.926 -587.989 GPRESSURE: 35500 -414.871 143.824 -88.3178 275.739 -310.873 -167.019 87.2883 -47.968 -448.844 PRESSAVG: 35500 -12.5009 -72.6888 103.851 -72.6888 327.313 -78.7354 103.851 -78.7354 -345.909 GPRESSAVG: 35500 -7.20277 -61.1132 102.787 -74.7557 330.361 -77.1189 108.336 -70.4543 -355.253 ENERGY: 35500 61.6198 143.9958 317.7101 0.0000 -31737.1822 2953.8987 0.0000 0.0000 5557.9919 -22701.9659 300.0653 -28259.9578 -22685.8484 302.8400 -445.8482 -391.5291 91557.0307 -10.3658 -10.6980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35600 333.844 125.682 261.259 125.682 -53.2246 471.286 261.259 471.286 210.195 GPRESSURE: 35600 284.127 191.663 302.07 63.8136 -40.5033 520.349 363.114 309.935 354.392 PRESSAVG: 35600 58.8775 29.5361 90.99 29.5361 -40.894 47.0071 90.99 47.0071 -66.7697 GPRESSAVG: 35600 52.7071 30.1066 90.1419 23.0104 -37.9842 41.8724 96.8627 46.5161 -62.5226 ENERGY: 35600 48.8219 142.0266 311.8825 0.0000 -31886.1373 3121.6516 0.0000 0.0000 5598.3206 -22663.4340 302.2426 -28261.7547 -22652.8529 300.6531 163.6049 199.3385 91612.1869 -16.2621 -15.9332 PRESSURE: 35700 -669.141 90.9328 58.8323 90.9328 563.268 -14.6982 58.8323 -14.6982 -354.232 GPRESSURE: 35700 -534.986 145.76 248.642 -16.7821 501.311 9.54366 42.3037 -164.593 -340.984 PRESSAVG: 35700 -60.8835 20.5417 203.707 20.5417 -87.1925 85.6342 203.707 85.6342 88.6702 GPRESSAVG: 35700 -57.416 25.9636 210.466 22.2372 -91.7604 97.1448 193.998 85.0077 90.5415 ENERGY: 35700 53.2178 136.8546 314.2997 0.0000 -31765.6520 3030.6841 0.0000 0.0000 5584.9034 -22645.6924 301.5182 -28230.5957 -22630.0701 301.5567 -153.3680 -124.8862 91751.9616 -19.8019 -19.5450 WRITING COORDINATES TO DCD FILE AT STEP 35750 PRESSURE: 35800 -366.671 -388.783 69.5228 -388.783 -76.7973 -342.764 69.5228 -342.764 -29.7879 GPRESSURE: 35800 -304.113 -216.899 143.75 -335.26 34.8834 -417.61 79.6816 -382.327 -108.406 PRESSAVG: 35800 -76.9112 13.2452 86.5268 13.2452 -80.114 -118.05 86.5268 -118.05 137.679 GPRESSAVG: 35800 -72.3676 9.76813 81.4893 15.1377 -82.7752 -120.908 83.4263 -119.16 139.37 ENERGY: 35800 56.1133 145.7843 316.1931 0.0000 -31744.2384 3013.4273 0.0000 0.0000 5545.2848 -22667.4356 299.3793 -28212.7204 -22651.3477 302.6467 -157.7520 -125.8787 91360.6362 -6.4487 -5.2575 PRESSURE: 35900 -163.499 -248.207 74.1759 -248.207 211.523 -89.7012 74.1759 -89.7012 -319.791 GPRESSURE: 35900 -357.476 -185.419 184.557 -91.6206 328.08 -97.4067 -18.5461 -131.476 -186.881 PRESSAVG: 35900 -108.482 -180.562 -116.503 -180.562 -3.10495 8.57485 -116.503 8.57485 37.879 GPRESSAVG: 35900 -109.621 -192.709 -129.674 -166.545 1.80503 -5.06351 -103.259 11.9078 37.8029 ENERGY: 35900 57.7517 133.0506 317.6768 0.0000 -31788.4873 2992.2738 0.0000 0.0000 5660.4262 -22627.3083 305.5955 -28287.7345 -22617.6085 302.6699 -90.5890 -72.0923 91032.9732 -24.5694 -23.3376 PRESSURE: 36000 121.541 -123.835 301.551 -123.835 -358.795 231.511 301.551 231.511 -195.254 GPRESSURE: 36000 254.067 54.3402 76.984 -243.235 -427.123 213.889 316.128 193.246 -115.009 PRESSAVG: 36000 154.341 -149.24 99.5367 -149.24 -128.899 -23.0209 99.5367 -23.0209 -21.0468 GPRESSAVG: 36000 159.306 -140.321 107.738 -160.907 -134.48 -12.8595 95.1578 -25.859 -19.004 TIMING: 36000 CPU: 6793.18, 0.194816/step Wall: 9434.11, 0.292989/step, 37.8444 hours remaining, 23.208847 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: 36000 61.0427 134.7940 308.8352 0.0000 -31913.4066 3106.1393 0.0000 0.0000 5544.5929 -22758.0026 299.3419 -28302.5954 -22744.6702 302.5347 -144.1691 -96.0219 91650.7260 1.4652 1.9406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 36000 WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36100 300.108 -86.0226 222.419 -86.0226 -424.819 -257.092 222.419 -257.092 -34.3472 GPRESSURE: 36100 380.512 -304.312 251.694 191.136 -486.321 -137.947 146.44 -311.85 23.7248 PRESSAVG: 36100 199.573 94.9653 54.8558 94.9653 -278.923 -46.2099 54.8558 -46.2099 30.7065 GPRESSAVG: 36100 199.263 89.6995 60.1771 100.16 -274.179 -49.9565 52.4025 -44.4325 27.7134 ENERGY: 36100 54.1075 127.5532 316.9734 0.0000 -31870.4933 3056.0144 0.0000 0.0000 5604.6467 -22711.1979 302.5841 -28315.8446 -22702.2852 300.9833 -53.0192 -27.3615 91636.9665 -16.2145 -15.7340 LDB: ============= START OF LOAD BALANCING ============== 9466.61 LDB: ============== END OF LOAD BALANCING =============== 9466.61 LDB: ============= START OF LOAD BALANCING ============== 9477.43 LDB: TIME 9477.43 LOAD: AVG 9.70001 MAX 10.3563 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.09302 LDB: TIME 9477.43 LOAD: AVG 9.70001 MAX 10.1802 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.09302 LDB: ============== END OF LOAD BALANCING =============== 9477.43 PRESSURE: 36200 -214.85 306.386 -30.5032 306.386 -323.299 -8.64614 -30.5032 -8.64614 -233.514 GPRESSURE: 36200 -150.313 291.159 -46.8504 368.183 -344.463 -41.6594 164.7 -88.5113 -165.895 PRESSAVG: 36200 103.722 13.199 150.232 13.199 -252.915 -24.6776 150.232 -24.6776 179.701 GPRESSAVG: 36200 105.095 13.6163 152.018 13.7981 -251.716 -22.3039 150.921 -28.1786 182.401 ENERGY: 36200 54.3942 128.0177 315.3970 0.0000 -31786.5115 2987.5879 0.0000 0.0000 5552.4518 -22748.6629 299.7662 -28301.1147 -22731.5367 301.8284 -257.2208 -220.2236 91612.0984 10.1695 11.9265 WRITING COORDINATES TO DCD FILE AT STEP 36250 PRESSURE: 36300 -56.4801 92.3766 17.4863 92.3766 -576.349 -427.392 17.4863 -427.392 -175.976 GPRESSURE: 36300 -132.152 -82.1947 25.1344 -96.7747 -500.468 -334.127 -169.256 -337.604 -37.6486 PRESSAVG: 36300 151.844 72.8652 89.7585 72.8652 -97.7131 -11.8703 89.7585 -11.8703 -11.8834 GPRESSAVG: 36300 151.539 67.5181 79.5879 71.2641 -101.629 -7.42083 92.6341 -8.95131 -6.45231 ENERGY: 36300 61.4457 153.5706 310.6506 0.0000 -31940.1664 3090.8964 0.0000 0.0000 5598.6547 -22724.9484 302.2606 -28323.6031 -22711.0234 302.2876 -269.6015 -223.4228 91497.2769 14.0824 14.4861 PRESSURE: 36400 -164.931 142.718 -196.132 142.718 -322.887 184.808 -196.132 184.808 -724.727 GPRESSURE: 36400 -122.362 -25.5108 -208.474 333.853 -266.634 120.412 -197.724 283.591 -782.267 PRESSAVG: 36400 2.36627 -1.84252 -55.4229 -1.84252 -146.151 -54.1092 -55.4229 -54.1092 180.964 GPRESSAVG: 36400 4.22616 -2.89006 -56.6239 1.2328 -143.117 -56.9826 -49.2715 -53.7099 173.893 ENERGY: 36400 75.3923 147.5652 311.7345 0.0000 -31864.2522 3026.0384 0.0000 0.0000 5589.0162 -22714.5056 301.7403 -28303.5218 -22703.8485 301.7610 -404.1818 -390.4211 91889.6398 12.3930 11.6675 PRESSURE: 36500 643.725 438.112 238.075 438.112 803.548 287.97 238.075 287.97 -41.291 GPRESSURE: 36500 707.521 380.746 -23.7947 438.838 649.618 245.806 454.216 460.136 132.356 PRESSAVG: 36500 102.23 135.142 30.3711 135.142 77.7946 -56.277 30.3711 -56.277 -134.423 GPRESSAVG: 36500 103.26 141.742 33.67 124.777 74.2371 -60.1942 14.591 -57.6689 -128.848 ENERGY: 36500 74.3346 130.7078 311.2589 0.0000 -32191.1639 3324.6487 0.0000 0.0000 5562.1078 -22788.1061 300.2875 -28350.2139 -22781.6841 303.0711 468.6605 496.4983 91301.6108 15.2005 16.2164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 WRITING COORDINATES TO DCD FILE AT STEP 36500 WRITING COORDINATES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36600 718.617 54.6267 170.408 54.6267 360.493 231.63 170.408 231.63 648.177 GPRESSURE: 36600 667.401 56.5051 14.4905 -28.1159 312.972 59.7822 304.522 212.751 850.958 PRESSAVG: 36600 -26.0231 138.194 92.642 138.194 74.6889 16.463 92.642 16.463 15.8325 GPRESSAVG: 36600 -19.7128 146.646 99.4556 137.881 72.4477 18.8066 92.4247 15.8614 13.2599 ENERGY: 36600 55.1959 139.5919 314.0562 0.0000 -32311.3180 3358.9684 0.0000 0.0000 5599.9851 -22843.5205 302.3324 -28443.5056 -22828.0921 301.6556 575.7622 610.4436 91220.2985 21.4994 21.9983 PRESSURE: 36700 492.386 183.795 44.2327 183.795 571.417 -278.299 44.2327 -278.299 165.053 GPRESSURE: 36700 708.286 228.225 24.6916 273.635 461.13 -420.743 11.0974 -243.289 104.72 PRESSAVG: 36700 77.1004 107.301 103.558 107.301 122.528 1.15067 103.558 1.15067 -68.6445 GPRESSAVG: 36700 72.6329 102.643 96.6749 110.296 124.227 -0.9695 100.476 0.272867 -67.2753 ENERGY: 36700 64.0795 138.9555 320.6798 0.0000 -32294.2149 3312.1661 0.0000 0.0000 5627.5285 -22830.8055 303.8195 -28458.3340 -22817.8035 301.0832 409.6188 424.7120 91396.3010 43.6612 43.1948 WRITING COORDINATES TO DCD FILE AT STEP 36750 PRESSURE: 36800 -496.259 -271.371 354.59 -271.371 -261.855 -97.6017 354.59 -97.6017 -441.133 GPRESSURE: 36800 -390.837 -39.1951 288.239 -196.613 -230.416 25.518 184.929 -130.153 -454.666 PRESSAVG: 36800 -58.9722 -21.4533 2.13046 -21.4533 87.1843 -12.6505 2.13046 -12.6505 -181.928 GPRESSAVG: 36800 -60.679 -23.6523 6.68321 -24.6916 88.8937 -3.16364 13.0308 -3.16246 -182.422 ENERGY: 36800 69.5457 135.4423 320.4273 0.0000 -31913.9482 3073.7728 0.0000 0.0000 5463.0245 -22851.7356 294.9382 -28314.7601 -22841.5383 298.8561 -399.7491 -358.6393 92148.4191 -51.2387 -51.4025 PRESSURE: 36900 25.5194 -257.65 -107.274 -257.65 -133.396 -100.855 -107.274 -100.855 -107.185 GPRESSURE: 36900 160.875 -139.024 -128.983 -63.6611 -155.304 -147.706 -131.87 -56.6697 -102.096 PRESSAVG: 36900 23.0635 72.2422 71.4083 72.2422 89.1791 -70.0167 71.4083 -70.0167 -67.8007 GPRESSAVG: 36900 23.6694 71.4643 76.2726 83.9086 89.2359 -79.882 63.3253 -76.9955 -68.2184 ENERGY: 36900 55.3440 137.6487 312.4431 0.0000 -31999.9558 3128.5698 0.0000 0.0000 5587.1491 -22778.8010 301.6395 -28365.9501 -22768.2423 302.0182 -71.6869 -32.1750 91737.2407 14.8140 14.8956 PRESSURE: 37000 -740.247 -32.9356 3.60968 -32.9356 -996.367 66.3208 3.60968 66.3208 -257.944 GPRESSURE: 37000 -727.133 -323.919 -91.8692 184.165 -955.68 204.788 31.3851 -24.3017 -248.16 PRESSAVG: 37000 57.727 -81.4903 -23.5504 -81.4903 -121.055 -40.9363 -23.5504 -40.9363 64.6331 GPRESSAVG: 37000 51.5153 -83.2089 -22.6827 -77.8889 -114.677 -33.6448 -25.8242 -49.1144 62.3726 TIMING: 37000 CPU: 6978.82, 0.185632/step Wall: 9644.67, 0.210561/step, 27.139 hours remaining, 23.056686 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: 37000 64.8834 140.3355 313.9821 0.0000 -31926.0139 2921.8593 0.0000 0.0000 5639.1243 -22845.8294 304.4455 -28484.9537 -22827.0953 301.2071 -664.8526 -643.6577 91744.8436 0.4350 -0.2630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 37000 WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37100 -339.072 -131.131 -295.156 -131.131 728.917 53.8045 -295.156 53.8045 -182.113 GPRESSURE: 37100 -133.164 -245.113 -193.191 112.72 625.046 114.523 -459.688 48.3814 -194.86 PRESSAVG: 37100 -100.36 -139.352 -40.5255 -139.352 208.517 0.53092 -40.5255 0.53092 24.4953 GPRESSAVG: 37100 -99.9764 -137.665 -43.5273 -144.046 204.67 -11.0333 -44.0056 14.9834 30.3419 ENERGY: 37100 63.5979 151.0273 308.0660 0.0000 -32044.1840 3127.0386 0.0000 0.0000 5521.2388 -22873.2154 298.0811 -28394.4542 -22856.7810 302.1244 69.2440 99.0074 90660.0958 44.2176 45.0118 PRESSURE: 37200 181.211 -214.051 -156.968 -214.051 -208.355 -184.859 -156.968 -184.859 -319.476 GPRESSURE: 37200 142.019 -58.6382 -76.9668 -361.454 -99.0484 -39.5402 -175.598 -171.512 -315.832 PRESSAVG: 37200 -145.682 73.8352 33.5963 73.8352 313.902 25.2001 33.5963 25.2001 -216.838 GPRESSAVG: 37200 -148.919 73.1025 27.0768 75.6084 318.249 31.6351 32.3742 16.4598 -219.135 ENERGY: 37200 75.1765 141.2028 313.1316 0.0000 -32172.6616 3110.6631 0.0000 0.0000 5562.2480 -22970.2396 300.2951 -28532.4875 -22964.1906 299.4989 -115.5398 -90.9538 90631.6504 -16.2061 -16.6013 WRITING COORDINATES TO DCD FILE AT STEP 37250 PRESSURE: 37300 627.414 -20.8251 -212.575 -20.8251 783.523 -270.07 -212.575 -270.07 642.922 GPRESSURE: 37300 662.26 -244.438 -112.336 250.435 806.388 -53.4799 -278.999 -164.154 652.974 PRESSAVG: 37300 54.2889 -159.623 -215.275 -159.623 70.7492 -16.2739 -215.275 -16.2739 -90.6702 GPRESSAVG: 37300 53.627 -157.017 -209.72 -160.469 72.6924 -12.5341 -205.674 -20.2295 -92.0162 ENERGY: 37300 59.7038 128.6785 315.6707 0.0000 -32363.4398 3307.3221 0.0000 0.0000 5545.3889 -23006.6759 299.3849 -28552.0648 -22992.6981 301.6810 684.6194 707.2075 89998.9223 11.4560 11.4344 PRESSURE: 37400 442.809 255.6 -175.989 255.6 -251.944 115.055 -175.989 115.055 -185.896 GPRESSURE: 37400 389.408 327.222 -334.946 204.964 -146.177 -60.1512 -162.609 195.592 -145.818 PRESSAVG: 37400 -137.35 -71.5488 -143.598 -71.5488 59.8887 50.7273 -143.598 50.7273 35.37 GPRESSAVG: 37400 -137.028 -74.5976 -143.084 -67.3955 60.4104 49.6534 -139.706 55.5035 34.7086 ENERGY: 37400 68.1521 123.6882 311.1819 0.0000 -32111.0152 3100.0600 0.0000 0.0000 5588.7713 -22919.1617 301.7270 -28507.9330 -22910.0720 298.4287 1.6565 32.4709 90723.0891 -14.0304 -13.9697 PRESSURE: 37500 -718.032 -159.108 -262.879 -159.108 -623.28 243.776 -262.879 243.776 -235.688 GPRESSURE: 37500 -649.189 -42.4374 -278.391 108.181 -486.139 238.106 -330.557 218.42 -313.309 PRESSAVG: 37500 -14.8964 -45.2334 -3.83281 -45.2334 -22.697 91.9608 -3.83281 91.9608 77.8226 GPRESSAVG: 37500 -12.5225 -46.1849 -7.87663 -45.9915 -20.169 86.3767 0.253358 103.779 75.655 ENERGY: 37500 49.6431 136.7974 309.1137 0.0000 -31821.0198 2910.7272 0.0000 0.0000 5486.8699 -22927.8685 296.2256 -28414.7384 -22908.0909 297.6504 -525.6666 -482.8789 91046.4967 13.4098 14.3212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37600 -688.012 157.421 338.376 157.421 144.342 14.2801 338.376 14.2801 -403.18 GPRESSURE: 37600 -550.577 412.44 102.017 -88.901 142.701 -47.9822 482.556 -11.4988 -446.461 PRESSAVG: 37600 -70.147 -74.3215 -31.6155 -74.3215 -12.4654 -17.4737 -31.6155 -17.4737 14.593 GPRESSAVG: 37600 -71.9771 -79.2296 -31.5618 -77.2218 -7.7452 -10.8437 -27.8714 -28.4909 12.4684 ENERGY: 37600 57.3739 136.3414 308.0650 0.0000 -32003.5960 3053.1222 0.0000 0.0000 5509.7440 -22938.9495 297.4605 -28448.6934 -22924.5598 298.5767 -315.6164 -284.7790 91782.2997 -22.6731 -22.4180 PRESSURE: 37700 -257.688 -196.202 -436.878 -196.202 -456.963 134.224 -436.878 134.224 21.2607 GPRESSURE: 37700 -321.672 -286.615 -173.684 -191.344 -358.571 400.406 -410.903 -78.4254 100.707 PRESSAVG: 37700 109.322 -74.3022 -117.259 -74.3022 -122.251 80.0365 -117.259 80.0365 -71.389 GPRESSAVG: 37700 107.618 -66.249 -110.792 -87.166 -122.735 88.4803 -115.624 77.4894 -67.6114 ENERGY: 37700 65.2629 137.0499 310.0155 0.0000 -32133.0425 3105.3816 0.0000 0.0000 5594.4208 -22920.9118 302.0320 -28515.3325 -22906.1791 298.1882 -231.1304 -193.1789 91091.7545 -28.1060 -27.5761 WRITING COORDINATES TO DCD FILE AT STEP 37750 PRESSURE: 37800 -407.486 -134.488 306.365 -134.488 20.4592 -91.7299 306.365 -91.7299 -58.0293 GPRESSURE: 37800 -446.347 -258.785 277.144 -176.532 122.933 58.2071 334.947 -255.371 -52.8799 PRESSAVG: 37800 26.6582 -116.569 218.757 -116.569 -103.564 168.257 218.757 168.257 120.581 GPRESSAVG: 37800 30.9804 -110.009 213.461 -114.542 -107.054 161.23 225.762 171.786 120.026 ENERGY: 37800 64.5228 134.1983 311.5964 0.0000 -32112.2761 3126.7157 0.0000 0.0000 5452.1055 -23023.1375 294.3487 -28475.2430 -23002.6767 298.0999 -148.3519 -125.4313 91134.5326 14.5584 14.6505 PRESSURE: 37900 429.428 60.6612 15.4442 60.6612 -74.8233 -203.736 15.4442 -203.736 228.823 GPRESSURE: 37900 579.382 131.876 41.172 209.299 -96.3165 -33.6794 118.046 -191.374 183.077 PRESSAVG: 37900 97.9014 -86.0196 -20.2535 -86.0196 -75.8826 46.6484 -20.2535 46.6484 -103.309 GPRESSAVG: 37900 94.9936 -95.0245 -17.5654 -76.9118 -73.9219 43.796 -27.1966 34.3363 -99.8677 ENERGY: 37900 49.2280 131.9714 315.7362 0.0000 -32278.7674 3255.5149 0.0000 0.0000 5428.3456 -23097.9712 293.0660 -28526.3168 -23081.8421 296.9708 194.4759 222.0476 91456.5942 -27.0967 -26.2654 PRESSURE: 38000 1074.97 266.091 -289.334 266.091 -503.994 218.87 -289.334 218.87 539.461 GPRESSURE: 38000 926.418 230.69 -353.746 150.443 -406.025 216.45 -363.901 111.127 665.849 PRESSAVG: 38000 341.432 12.8622 -2.65859 12.8622 -277.635 -45.5659 -2.65859 -45.5659 52.9609 GPRESSAVG: 38000 339.385 5.04286 -6.2558 20.4962 -273.557 -42.1252 5.32114 -43.806 53.3651 TIMING: 38000 CPU: 7153.03, 0.174215/step Wall: 9895.46, 0.250792/step, 32.2547 hours remaining, 22.642715 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: 38000 49.9690 150.9148 316.3221 0.0000 -32351.4136 3278.0473 0.0000 0.0000 5523.2418 -23032.9186 298.1892 -28556.1604 -23026.4806 297.5031 370.1472 395.4140 91210.2602 38.9192 39.7310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 38000 WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38100 -401.305 88.0245 62.0215 88.0245 -17.8293 -139.247 62.0215 -139.247 84.0273 GPRESSURE: 38100 -198.012 88.6418 45.188 24.8117 10.585 -59.1854 -85.3976 -214.388 -71.5442 PRESSAVG: 38100 265.547 168.082 -77.1048 168.082 -148.332 9.84525 -77.1048 9.84525 35.5491 GPRESSAVG: 38100 269.404 181.39 -71.8424 157.806 -147.431 -5.48166 -83.4479 18.789 31.9255 ENERGY: 38100 52.1611 146.5638 316.7570 0.0000 -32164.5618 3126.2391 0.0000 0.0000 5477.4558 -23045.3849 295.7173 -28522.8408 -23033.1851 297.0463 -111.7025 -86.3239 91405.4112 50.9213 51.2994 LDB: ============= START OF LOAD BALANCING ============== 9934.84 LDB: ============== END OF LOAD BALANCING =============== 9934.84 LDB: ============= START OF LOAD BALANCING ============== 9952.93 LDB: TIME 9952.93 LOAD: AVG 14.4801 MAX 20.1218 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 5.76202 LDB: TIME 9952.93 LOAD: AVG 14.4801 MAX 15.1973 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 5.76202 LDB: ============== END OF LOAD BALANCING =============== 9952.94 PRESSURE: 38200 345.57 -126.849 6.55416 -126.849 198.679 40.2214 6.55416 40.2214 14.405 GPRESSURE: 38200 376.401 -109.839 56.0903 -106.626 242.494 -150.389 -36.6857 -111.732 42.2542 PRESSAVG: 38200 -157.568 150.069 -92.0831 150.069 209.346 -6.86025 -92.0831 -6.86025 -13.7764 GPRESSAVG: 38200 -158.549 154.077 -91.3406 149.925 210.519 4.76275 -96.0429 -4.53283 -13.6864 ENERGY: 38200 64.7589 146.9077 315.2720 0.0000 -32364.3919 3241.9201 0.0000 0.0000 5515.7525 -23079.7806 297.7849 -28595.5331 -23064.7106 296.2876 186.2179 220.3830 90921.2015 12.6672 12.7612 WRITING COORDINATES TO DCD FILE AT STEP 38250 PRESSURE: 38300 176.482 -158.911 36.6511 -158.911 285.764 58.517 36.6511 58.517 99.1888 GPRESSURE: 38300 247.685 63.7072 209.214 -309.957 361.842 30.4159 14.057 156.104 63.4033 PRESSAVG: 38300 79.9855 113.036 -89.2594 113.036 172.91 -33.58 -89.2594 -33.58 -216.292 GPRESSAVG: 38300 80.1812 104.51 -84.3214 114.547 166.013 -37.1361 -86.1885 -29.1394 -211.52 ENERGY: 38300 63.5194 150.1405 309.7649 0.0000 -32440.6620 3251.6513 0.0000 0.0000 5573.0716 -23092.5142 300.8794 -28665.5858 -23077.8509 296.7787 187.1449 224.3099 90769.4606 12.2013 11.5579 PRESSURE: 38400 283.524 -353.805 233.305 -353.805 498.716 165.056 233.305 165.056 -33.2127 GPRESSURE: 38400 367.838 -479.444 144.085 -97.1219 469.375 147.064 174.386 89.9122 37.6742 PRESSAVG: 38400 -111.547 -89.8987 56.1937 -89.8987 158.245 -54.7091 56.1937 -54.7091 -3.50582 GPRESSAVG: 38400 -112.111 -83.7653 49.1372 -80.8815 159.159 -50.643 61.2022 -67.162 -5.82279 ENERGY: 38400 64.5038 149.4274 312.5775 0.0000 -32371.0229 3246.8767 0.0000 0.0000 5432.9427 -23164.6949 293.3141 -28597.6376 -23155.1975 295.1801 249.6756 291.6290 90546.7633 14.3973 13.7420 PRESSURE: 38500 -309.6 -27.1961 -34.8814 -27.1961 237.096 147.226 -34.8814 147.226 -615.881 GPRESSURE: 38500 -291.038 1.58443 80.811 40.0881 188.171 148.771 26.3241 162.919 -509.807 PRESSAVG: 38500 43.1301 -92.5142 -7.8502 -92.5142 -8.91436 76.7897 -7.8502 76.7897 -93.9601 GPRESSAVG: 38500 45.9765 -91.2983 -13.4967 -97.1178 -4.36322 74.6648 -10.9148 81.6246 -100.739 ENERGY: 38500 64.4232 152.8776 318.9446 0.0000 -32253.1839 3140.5367 0.0000 0.0000 5404.7249 -23171.6769 291.7907 -28576.4018 -23158.4136 295.1768 -229.4620 -204.2250 90739.5665 -19.9148 -19.7086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38600 -342.567 -38.995 -111.77 -38.995 404.634 293.623 -111.77 293.623 104.4 GPRESSURE: 38600 -385.921 144.517 -154.69 -178.811 563.891 169.169 -120.48 333.757 97.9773 PRESSAVG: 38600 -157.369 -172.737 -37.04 -172.737 276.896 -117.318 -37.04 -117.318 -118.105 GPRESSAVG: 38600 -159.529 -168.154 -26.7064 -177.496 276.223 -120.555 -39.8039 -121.509 -115.492 ENERGY: 38600 54.9823 144.0751 317.2134 0.0000 -32188.8749 3123.2659 0.0000 0.0000 5458.6063 -23090.7318 294.6997 -28549.3382 -23082.4816 296.5543 55.4889 91.9824 90731.5295 0.4741 0.4009 PRESSURE: 38700 -129.45 275.612 137.19 275.612 -340.92 -5.78918 137.19 -5.78918 339.233 GPRESSURE: 38700 -87.7235 75.0382 16.9822 296.332 -324.506 -105.303 278.207 -216.139 353.935 PRESSAVG: 38700 -24.4062 -108.791 104.258 -108.791 -67.2366 -55.1905 104.258 -55.1905 70.8216 GPRESSAVG: 38700 -25.7031 -123.309 95.5199 -94.956 -66.163 -45.4019 115.678 -60.6446 72.5192 ENERGY: 38700 48.9451 148.4816 312.3234 0.0000 -32263.5138 3141.0366 0.0000 0.0000 5550.3146 -23062.4124 299.6508 -28612.7271 -23049.6576 297.0654 -43.7125 -19.4315 91094.9695 -6.9404 -6.4489 WRITING COORDINATES TO DCD FILE AT STEP 38750 PRESSURE: 38800 -243.448 -85.5494 83.9659 -85.5494 -257.279 257.632 83.9659 257.632 -493.056 GPRESSURE: 38800 -259.619 -175.44 91.9983 -180.989 -239.512 444.818 74.7734 115.979 -427.293 PRESSAVG: 38800 -124.707 -81.2994 17.9773 -81.2994 137.852 62.0814 17.9773 62.0814 49.0276 GPRESSAVG: 38800 -122.007 -81.0897 20.4216 -83.4365 140.182 56.7457 10.5242 64.8852 42.9891 ENERGY: 38800 64.4116 153.0493 312.8782 0.0000 -32207.4724 3115.0045 0.0000 0.0000 5503.2876 -23058.8412 297.1119 -28562.1288 -23047.0657 297.8795 -331.2609 -308.8081 91310.6853 20.7244 20.3880 PRESSURE: 38900 -76.4547 337.663 56.9297 337.663 -380.537 -115.48 56.9297 -115.48 332.168 GPRESSURE: 38900 -9.4978 254.938 99.2462 296.709 -350.404 -226.186 117.714 -26.7239 344.548 PRESSAVG: 38900 -24.0082 -79.2764 151.774 -79.2764 -22.6707 18.0552 151.774 18.0552 -26.0237 GPRESSAVG: 38900 -29.6317 -74.7709 150.323 -84.1629 -25.4048 8.84608 151.405 30.1414 -21.7276 ENERGY: 38900 58.3523 143.0882 313.2245 0.0000 -32162.4332 3081.3698 0.0000 0.0000 5528.7738 -23037.6245 298.4879 -28566.3984 -23017.2130 298.0642 -41.6078 -5.1180 90351.0194 -24.2342 -25.5880 PRESSURE: 39000 -56.6295 -162.359 16.1433 -162.359 -36.4094 -80.059 16.1433 -80.059 -124.138 GPRESSURE: 39000 65.4412 100.959 142.795 -59.8053 16.2675 63.0028 -143.344 -83.4591 -209.747 PRESSAVG: 39000 13.2676 5.26071 150.296 5.26071 54.9395 -143.381 150.296 -143.381 -9.9354 GPRESSAVG: 39000 13.4022 0.493255 148.326 15.538 50.7772 -146.451 148.881 -145.47 -4.47361 TIMING: 39000 CPU: 7395.69, 0.242663/step Wall: 10187.4, 0.291894/step, 37.4597 hours remaining, 27.832596 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: 39000 56.9640 145.9674 315.4405 0.0000 -32233.6813 3153.2234 0.0000 0.0000 5482.6639 -23079.4221 295.9985 -28562.0860 -23066.3133 295.4892 -72.3923 -42.6793 91111.5692 19.4239 19.9019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 39000 WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39100 214.726 194.19 -114.313 194.19 813.805 221.963 -114.313 221.963 -809.397 GPRESSURE: 39100 145.142 8.26843 4.44545 223.73 798.927 213.19 -355.946 309.411 -614.456 PRESSAVG: 39100 35.3309 -27.758 -91.2789 -27.758 278.462 -114.844 -91.2789 -114.844 -175.901 GPRESSAVG: 39100 33.7364 -20.3052 -88.6378 -36.8879 278.277 -106.343 -95.3511 -120.796 -172.248 ENERGY: 39100 63.7827 141.9947 314.7766 0.0000 -32277.6401 3224.4803 0.0000 0.0000 5575.7141 -22956.8917 301.0221 -28532.6058 -22943.2009 296.0634 73.0446 109.8710 91405.2103 45.9640 46.5884 PRESSURE: 39200 -558.799 11.4925 -93.6625 11.4925 -605.195 384.135 -93.6625 384.135 -399.38 GPRESSURE: 39200 -454.24 -83.0028 -84.5933 -31.379 -540.102 407.877 -68.9483 353.128 -487.599 PRESSAVG: 39200 -67.7109 100.269 39.2215 100.269 163.325 67.1877 39.2215 67.1877 -119.405 GPRESSAVG: 39200 -69.0207 100.07 46.8043 101.307 168.998 57.4837 43.8827 60.7775 -122.681 ENERGY: 39200 57.5881 141.9630 308.8169 0.0000 -31895.2369 2952.6585 0.0000 0.0000 5534.2437 -22899.9667 298.7832 -28434.2104 -22887.4062 299.0947 -521.1245 -493.9802 91712.3848 -7.9303 -7.5679 WRITING COORDINATES TO DCD FILE AT STEP 39250 PRESSURE: 39300 68.0792 -208.322 -176.749 -208.322 -102.203 -464.771 -176.749 -464.771 -596.371 GPRESSURE: 39300 68.541 -268.912 -193.408 -305.583 -63.8694 -387.299 -95.0008 -453.744 -507.719 PRESSAVG: 39300 44.028 67.547 158.989 67.547 146.149 -2.17376 158.989 -2.17376 -312.866 GPRESSAVG: 39300 45.0273 66.0068 152.199 67.0294 147.844 -5.69546 157.275 6.48155 -313.487 ENERGY: 39300 82.5456 130.1662 316.4296 0.0000 -32159.9060 3201.6083 0.0000 0.0000 5610.8207 -22818.3355 302.9174 -28429.1562 -22806.1273 300.1749 -210.1648 -167.6826 91704.9241 -40.8965 -40.2054 PRESSURE: 39400 68.8277 155.015 -477.35 155.015 -305.394 77.6216 -477.35 77.6216 -552.689 GPRESSURE: 39400 -22.6505 166.01 -361.262 -33.3012 -263.731 15.255 -400.06 -43.5402 -444.442 PRESSAVG: 39400 39.8639 56.5159 -38.6585 56.5159 -174.275 -61.4167 -38.6585 -61.4167 35.9856 GPRESSAVG: 39400 40.4381 64.3216 -37.4344 52.1955 -177.828 -57.1901 -27.1462 -62.9631 39.4621 ENERGY: 39400 60.9645 137.2355 310.1030 0.0000 -31913.8872 3004.8050 0.0000 0.0000 5595.8683 -22804.9108 302.1102 -28400.7791 -22792.9923 301.8063 -263.0849 -243.6079 91778.4655 -32.8085 -32.6425 PRESSURE: 39500 266.612 -283.809 -126.331 -283.809 346.573 131.945 -126.331 131.945 173.089 GPRESSURE: 39500 368.552 -366.953 -137.156 -160.767 302.879 133.599 -125.003 -65.626 241.544 PRESSAVG: 39500 -69.1925 41.478 -41.4194 41.478 -32.9646 -76.0424 -41.4194 -76.0424 137.821 GPRESSAVG: 39500 -68.9882 30.516 -46.3465 50.1462 -34.393 -75.3235 -37.1864 -64.8437 139.873 ENERGY: 39500 62.9600 151.1926 309.2144 0.0000 -32222.7343 3254.4467 0.0000 0.0000 5557.6964 -22887.2243 300.0494 -28444.9206 -22869.3717 301.0819 262.0912 304.3250 91235.2721 11.8880 12.1640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 WRITING COORDINATES TO DCD FILE AT STEP 39500 WRITING COORDINATES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39600 289.767 305.75 120.387 305.75 -132.308 -90.2279 120.387 -90.2279 -117.262 GPRESSURE: 39600 407.629 434.549 146.817 317.132 -164.973 20.9451 346.863 -160.809 -73.09 PRESSAVG: 39600 -10.6458 82.1314 56.0387 82.1314 -68.2727 87.1649 56.0387 87.1649 50.4813 GPRESSAVG: 39600 -9.58364 76.9097 54.265 97.1025 -68.5679 101.413 37.7283 70.1454 48.0181 ENERGY: 39600 66.0193 144.8264 310.7621 0.0000 -32157.7047 3187.9408 0.0000 0.0000 5562.7720 -22885.3840 300.3234 -28448.1561 -22872.3600 300.4369 13.3990 56.5219 91061.9740 -9.4791 -10.0445 PRESSURE: 39700 -179.68 -109.325 -212.515 -109.325 29.9664 -138.617 -212.515 -138.617 385.348 GPRESSURE: 39700 -169.303 -83.9906 -141.072 -251.625 115.915 -34.3622 -224.151 -312.56 387.988 PRESSAVG: 39700 82.3382 125.856 -81.3635 125.856 -152.438 -71.9931 -81.3635 -71.9931 134.03 GPRESSAVG: 39700 80.0173 124.279 -79.4056 125.437 -148.874 -79.067 -70.4508 -62.8949 131.969 ENERGY: 39700 63.5227 145.8713 309.5975 0.0000 -32108.1528 3133.0559 0.0000 0.0000 5577.3282 -22878.7773 301.1092 -28456.1054 -22865.1965 300.6122 78.5449 111.5331 90678.6197 21.3100 21.0377 WRITING COORDINATES TO DCD FILE AT STEP 39750 PRESSURE: 39800 -26.8817 -405.735 207.298 -405.735 280.897 -353.061 207.298 -353.061 699.317 GPRESSURE: 39800 13.2081 -514.882 -145.395 -525.29 383.777 -59.008 406.495 -410.208 633.927 PRESSAVG: 39800 -43.7692 57.0022 139.221 57.0022 -88.8674 28.0412 139.221 28.0412 36.8544 GPRESSAVG: 39800 -45.5329 56.8999 137.268 50.187 -87.4681 25.4109 137.478 29.1137 41.0569 ENERGY: 39800 65.7555 148.7236 316.9304 0.0000 -32275.8260 3216.8759 0.0000 0.0000 5647.0326 -22880.5080 304.8724 -28527.5406 -22867.8571 299.8446 317.7774 343.6374 90251.5611 -31.9274 -30.6480 PRESSURE: 39900 472.03 272.584 -277.019 272.584 -222.624 137.264 -277.019 137.264 -178.695 GPRESSURE: 39900 531.1 219.487 -112.876 361.365 -234.042 -111.757 -290.199 369.68 -183.331 PRESSAVG: 39900 147.821 -96.3602 -53.0695 -96.3602 -16.9566 120.808 -53.0695 120.808 -75.42 GPRESSAVG: 39900 145.746 -92.348 -46.4126 -95.294 -17.4373 115.968 -54.5005 127.731 -76.4857 ENERGY: 39900 68.4285 137.6278 315.8609 0.0000 -32248.3266 3174.3510 0.0000 0.0000 5614.2341 -22937.8243 303.1017 -28552.0583 -22923.7235 300.8284 23.5702 37.9090 90523.8731 18.4816 17.2743 PRESSURE: 40000 2.76319 49.947 482.152 49.947 -11.5036 -18.4997 482.152 -18.4997 -460.245 GPRESSURE: 40000 -9.62026 -125.401 383.115 -66.9266 16.2387 -168.413 485.86 184.404 -353.57 PRESSAVG: 40000 144.018 49.5327 83.3885 49.5327 75.5935 56.8905 83.3885 56.8905 -210.429 GPRESSAVG: 40000 136.377 56.4321 83.3218 35.9113 79.5393 59.8605 78.4222 51.8084 -204.538 TIMING: 40000 CPU: 7668.98, 0.273285/step Wall: 10508.2, 0.32087/step, 41.0891 hours remaining, 27.832413 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: 40000 66.8443 135.0958 314.1122 0.0000 -32006.3884 3054.6457 0.0000 0.0000 5559.8456 -22875.8447 300.1654 -28435.6903 -22868.2335 300.1154 -156.3285 -115.6506 90300.0452 3.0607 3.7927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 40000 WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40100 -169.984 212.241 358.323 212.241 76.7168 -104.641 358.323 -104.641 -47.2445 GPRESSURE: 40100 -68.545 61.4945 74.5189 351.374 -23.3174 -299.008 650.179 -23.1419 24.6046 PRESSAVG: 40100 -135.991 11.096 155.471 11.096 146.301 -121.308 155.471 -121.308 -23.4998 GPRESSAVG: 40100 -123.479 15.5923 150.912 23.9549 142.584 -104.773 157.628 -133.658 -28.3637 ENERGY: 40100 64.7058 134.5345 315.2605 0.0000 -32055.4404 3079.5472 0.0000 0.0000 5621.4913 -22839.9011 303.4935 -28461.3923 -22821.9738 300.9970 -46.8372 -22.4193 90564.8685 -4.3966 -3.0864 LDB: ============= START OF LOAD BALANCING ============== 10564.7 LDB: ============== END OF LOAD BALANCING =============== 10564.7 LDB: ============= START OF LOAD BALANCING ============== 10577.5 LDB: TIME 10577.5 LOAD: AVG 9.6446 MAX 12.7074 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.13372 LDB: TIME 10577.5 LOAD: AVG 9.6446 MAX 10.1139 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.13372 LDB: ============== END OF LOAD BALANCING =============== 10577.5 PRESSURE: 40200 -566.495 -164.464 40.1324 -164.464 -207.627 -180.945 40.1324 -180.945 -573.078 GPRESSURE: 40200 -539.706 -210.762 116.075 -207.609 -200.251 -248.692 95.3532 21.7008 -493.804 PRESSAVG: 40200 73.0856 -8.79058 63.0537 -8.79058 47.5346 -71.0043 63.0537 -71.0043 -104.844 GPRESSAVG: 40200 68.008 -17.7503 63.152 -12.4572 44.0498 -86.9544 65.0381 -56.0249 -98.2741 ENERGY: 40200 68.2814 130.5652 316.0712 0.0000 -31890.7170 2980.9627 0.0000 0.0000 5524.8492 -22869.9874 298.2760 -28394.8366 -22861.0113 300.7713 -449.0665 -411.2539 90802.6078 5.2588 4.5946 WRITING COORDINATES TO DCD FILE AT STEP 40250 PRESSURE: 40300 298.528 217.007 -109.48 217.007 -177.508 81.6682 -109.48 81.6682 541.87 GPRESSURE: 40300 256.71 38.0124 -65.2902 388.858 -10.5973 -69.9649 -129.35 -4.5471 505.796 PRESSAVG: 40300 -7.41296 -1.93665 -90.186 -1.93665 50.1205 -23.8637 -90.186 -23.8637 -47.1305 GPRESSAVG: 40300 -1.61449 -2.27499 -90.7455 1.07274 57.3991 -9.90442 -94.7831 -24.6923 -59.787 ENERGY: 40300 54.7240 127.8798 308.6631 0.0000 -32179.2618 3233.7276 0.0000 0.0000 5558.7427 -22895.5245 300.1058 -28454.2672 -22880.2633 299.4688 220.9634 250.6362 90900.4076 -1.4743 -1.3341 PRESSURE: 40400 95.7859 93.5731 141.724 93.5731 -313.632 -88.4084 141.724 -88.4084 -179.713 GPRESSURE: 40400 210.156 47.129 317.925 316.754 -368.146 -83.5595 104.766 -110.958 -187.101 PRESSAVG: 40400 87.585 3.89319 28.9885 3.89319 -41.1956 22.6824 28.9885 22.6824 23.5238 GPRESSAVG: 40400 85.4089 6.53036 32.4728 2.42171 -42.44 21.2291 31.9375 22.4897 28.7462 ENERGY: 40400 57.0342 125.4502 317.1683 0.0000 -32023.9529 3081.4190 0.0000 0.0000 5607.7859 -22835.0953 302.7536 -28442.8813 -22817.5027 301.2838 -132.5195 -115.0304 90783.7498 23.3044 23.9050 PRESSURE: 40500 -226.95 49.1896 -109.588 49.1896 -121.716 374.932 -109.588 374.932 -61.364 GPRESSURE: 40500 -339.495 107.147 -201.849 -8.16872 21.2198 288.303 -147.22 518 23.6719 PRESSAVG: 40500 117.634 131.321 -8.03805 131.321 -54.0058 42.0747 -8.03805 42.0747 -14.3452 GPRESSAVG: 40500 114.73 119.522 -17.3757 137.056 -54.3982 30.7811 -5.93372 45.9524 -15.7084 ENERGY: 40500 52.3095 135.7452 312.4672 0.0000 -31987.2187 3058.2699 0.0000 0.0000 5514.4515 -22913.9755 297.7146 -28428.4270 -22900.2894 300.2281 -136.6768 -98.2012 91093.5951 16.4278 14.8743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40600 645.058 -219.375 294.782 -219.375 -161.962 -3.74859 294.782 -3.74859 187.188 GPRESSURE: 40600 611.593 -156.932 312.423 -105.131 -80.6562 83.8956 201.892 -7.92391 274.248 PRESSAVG: 40600 38.6093 36.1352 -80.8878 36.1352 -69.5661 102.136 -80.8878 102.136 137.251 GPRESSAVG: 40600 39.5262 34.136 -74.2486 45.2222 -67.0003 107.408 -83.1525 100.598 138.467 ENERGY: 40600 56.3427 149.1459 313.7608 0.0000 -32233.2031 3188.3257 0.0000 0.0000 5559.0186 -22966.6094 300.1207 -28525.6280 -22960.0282 299.3536 223.4278 268.3948 90773.6460 35.4314 36.9975 PRESSURE: 40700 24.9426 30.5402 282.862 30.5402 379.09 82.6376 282.862 82.6376 -177.82 GPRESSURE: 40700 80.2724 130.912 538.513 -79.7272 297.16 44.4948 168.01 55.5624 -18.8839 PRESSAVG: 40700 -36.5798 -20.576 83.025 -20.576 -136.247 -144.254 83.025 -144.254 171.233 GPRESSAVG: 40700 -31.4394 -12.4528 87.9776 -29.342 -139.486 -133.414 83.6252 -150.594 168.131 ENERGY: 40700 61.2890 134.2634 322.4301 0.0000 -32267.8186 3219.0937 0.0000 0.0000 5565.5185 -22965.2239 300.4717 -28530.7424 -22958.6281 297.7726 75.4042 119.5162 91032.9182 -0.5312 -0.9313 WRITING COORDINATES TO DCD FILE AT STEP 40750 PRESSURE: 40800 38.1338 -376.455 173.985 -376.455 484.141 -42.3147 173.985 -42.3147 247.622 GPRESSURE: 40800 264.465 -264.07 271.045 -430.401 455.786 2.33261 100.414 89.08 173.177 PRESSAVG: 40800 64.4232 -170.915 144.501 -170.915 129.421 10.2287 144.501 10.2287 -215.64 GPRESSAVG: 40800 64.5407 -173.471 138.293 -168.28 128.677 1.67274 146.033 20.3016 -210.659 ENERGY: 40800 60.3481 141.2889 318.1103 0.0000 -32210.5778 3219.3781 0.0000 0.0000 5553.0627 -22918.3896 299.7992 -28471.4523 -22908.3393 300.9345 256.6325 297.8091 90958.7457 -7.2654 -5.8138 PRESSURE: 40900 -418.202 288.9 -79.2283 288.9 -198.456 328.474 -79.2283 328.474 -738.732 GPRESSURE: 40900 -376.851 290.754 71.3409 352.971 -268.569 175.131 -169.08 342.842 -624.786 PRESSAVG: 40900 -15.4656 -8.5943 70.0664 -8.5943 44.0375 44.9267 70.0664 44.9267 118.9 GPRESSAVG: 40900 -14.374 -9.16973 68.0749 -9.04053 39.9346 51.9967 61.9704 40.1928 123.652 ENERGY: 40900 71.9055 147.5755 318.4650 0.0000 -31991.4103 3014.5288 0.0000 0.0000 5623.9951 -22814.9404 303.6287 -28438.9355 -22802.3150 300.2761 -451.7967 -423.4019 91351.9860 49.1572 49.7375 PRESSURE: 41000 -1038.27 290.847 -126.224 290.847 -244.763 100.301 -126.224 100.301 -326.35 GPRESSURE: 41000 -1054.45 164.758 -228.964 320.469 -134.045 -157.284 -135.75 302.56 -294.062 PRESSAVG: 41000 -66.773 116.397 140.837 116.397 229.726 78.1577 140.837 78.1577 -94.282 GPRESSAVG: 41000 -69.4422 124.257 148.157 112.648 237.112 71.6126 146.829 73.733 -99.5422 TIMING: 41000 CPU: 7886.7, 0.217726/step Wall: 10782.2, 0.273926/step, 35.0016 hours remaining, 25.036758 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: 41000 51.2470 138.1466 314.6434 0.0000 -31954.4810 2936.8097 0.0000 0.0000 5594.2167 -22919.4174 302.0210 -28513.6342 -22906.1557 300.4861 -536.4623 -494.1863 91050.9702 22.8905 22.7093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 41000 WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41100 188.072 -0.231792 -45.2086 -0.231792 -66.8127 424.607 -45.2086 424.607 -197.032 GPRESSURE: 41100 210.72 -187.246 -33.8083 -2.16764 -264.022 447.525 -149.68 449.463 67.2503 PRESSAVG: 41100 46.2975 252.747 65.8369 252.747 -12.4209 258.961 65.8369 258.961 153.28 GPRESSAVG: 41100 47.533 247.21 72.2925 252.598 -12.7284 276.542 63.3486 241.503 153.083 ENERGY: 41100 61.8629 134.9212 312.9000 0.0000 -32152.0621 3110.9250 0.0000 0.0000 5638.6267 -22892.8262 304.4186 -28531.4530 -22883.2094 299.6140 -25.2575 4.6493 90378.5985 62.3856 62.6290 PRESSURE: 41200 -155.467 -87.6565 118.187 -87.6565 391.16 -203.263 118.187 -203.263 804.732 GPRESSURE: 41200 -71.7162 -111.272 73.0655 -122.177 445.241 -239.266 305.51 -77.0176 781.63 PRESSAVG: 41200 100.865 110.491 -57.22 110.491 -6.2504 72.024 -57.22 72.024 -97.7836 GPRESSAVG: 41200 97.0582 110.092 -59.217 110.051 -7.69995 61.1475 -49.8682 81.3823 -98.4517 ENERGY: 41200 54.4717 155.2694 317.5971 0.0000 -32202.4000 3184.9696 0.0000 0.0000 5619.5940 -22870.4982 303.3911 -28490.0923 -22861.3003 299.6898 346.8081 385.0517 89996.3741 -1.0565 -3.0311 WRITING COORDINATES TO DCD FILE AT STEP 41250 PRESSURE: 41300 179.441 -58.2636 -207.139 -58.2636 -512.831 151.01 -207.139 151.01 -603.241 GPRESSURE: 41300 48.0246 -220.478 -199.659 -23.3032 -345.418 186.774 -164.169 202.26 -572.026 PRESSAVG: 41300 -15.9 -108.165 122.176 -108.165 -137.128 62.169 122.176 62.169 222.628 GPRESSAVG: 41300 -12.6869 -103.682 121.944 -112.967 -138.791 56.4152 107.862 81.5247 220.346 ENERGY: 41300 63.4126 157.0577 318.3218 0.0000 -32076.5252 3043.2223 0.0000 0.0000 5588.8773 -22905.6334 301.7328 -28494.5108 -22894.7547 301.2214 -312.2103 -289.8067 91013.8849 23.2002 22.9559 PRESSURE: 41400 247.214 193.546 506.924 193.546 21.5463 -11.1465 506.924 -11.1465 -266.926 GPRESSURE: 41400 175.328 262.922 694.778 215.355 166.083 131.335 348.617 -240.254 -260.294 PRESSAVG: 41400 54.8577 -115.715 67.1047 -115.715 63.367 -134.916 67.1047 -134.916 -149.993 GPRESSAVG: 41400 50.4855 -117.201 61.9833 -110.415 67.5027 -130.057 75.4544 -158.399 -150.412 ENERGY: 41400 69.6438 141.4313 319.0961 0.0000 -32216.1330 3129.8528 0.0000 0.0000 5563.8602 -22992.2489 300.3821 -28556.1092 -22979.3971 300.0665 0.6113 27.0390 90313.4689 -10.5894 -10.8081 PRESSURE: 41500 98.7334 -40.0135 31.6249 -40.0135 734.179 -262.012 31.6249 -262.012 464.922 GPRESSURE: 41500 270.709 -96.7439 47.3276 -169.657 650.252 -127.379 41.1526 -302.505 535.519 PRESSAVG: 41500 -57.9103 -82.9085 205.492 -82.9085 57.2696 -14.3608 205.492 -14.3608 19.318 GPRESSAVG: 41500 -61.3598 -80.9651 208.58 -84.2269 56.4398 -20.6555 202.188 -4.72495 21.052 ENERGY: 41500 63.2434 135.8534 315.0942 0.0000 -32291.4372 3256.8100 0.0000 0.0000 5446.7154 -23073.7206 294.0577 -28520.4361 -23059.8110 297.6202 432.6114 485.4935 89917.8777 6.2258 5.3773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41600 234.212 77.0672 164.151 77.0672 379.732 -9.45683 164.151 -9.45683 64.0777 GPRESSURE: 41600 250.359 20.3362 55.7478 134.584 420.338 79.0173 147.3 -97.9992 116.842 PRESSAVG: 41600 -101.612 37.5564 -6.65538 37.5564 103.788 -101.176 -6.65538 -101.176 18.0699 GPRESSAVG: 41600 -98.9907 44.3525 -10.2238 45.4768 102.025 -95.0244 -7.06239 -99.6741 15.336 ENERGY: 41600 67.1363 136.8777 314.0039 0.0000 -32357.5820 3248.6179 0.0000 0.0000 5498.9841 -23091.9622 296.8796 -28590.9462 -23077.9853 296.3203 226.0070 262.5130 90198.6525 6.7489 6.1235 PRESSURE: 41700 -277.934 -290.291 -524.877 -290.291 -124.518 268.906 -524.877 268.906 63.3233 GPRESSURE: 41700 -193.88 -88.4382 -325.863 -404.291 -7.08283 243.953 -511.368 279.688 4.55354 PRESSAVG: 41700 -20.6743 -51.3185 -76.5629 -51.3185 124.972 127.246 -76.5629 127.246 -123.017 GPRESSAVG: 41700 -12.7165 -49.3235 -77.6857 -61.4367 119.77 122.721 -72.2157 125.097 -124.83 ENERGY: 41700 64.8873 138.3093 314.3538 0.0000 -32105.5373 3095.1643 0.0000 0.0000 5504.9996 -22987.8230 297.2044 -28492.8226 -22974.4670 296.8529 -113.0429 -65.4699 90902.4425 -6.2396 -5.9254 WRITING COORDINATES TO DCD FILE AT STEP 41750 PRESSURE: 41800 -689.64 -123.55 396.74 -123.55 -1297.83 384.154 396.74 384.154 -692.679 GPRESSURE: 41800 -675.718 -20.5055 305.966 -222.951 -1253.93 193.255 485.738 494.61 -648.013 PRESSAVG: 41800 203.691 38.1976 -39.7178 38.1976 -203.631 37.7006 -39.7178 37.7006 11.0499 GPRESSAVG: 41800 200.417 28.4981 -28.554 46.3018 -205.784 33.635 -38.1618 30.9384 13.1553 ENERGY: 41800 59.6233 129.4069 314.5479 0.0000 -31831.4138 2868.1312 0.0000 0.0000 5516.4979 -22943.2065 297.8251 -28459.7044 -22935.8348 298.7209 -893.3831 -859.2195 91805.2077 3.7033 2.5961 PRESSURE: 41900 -301.186 287.964 -229.407 287.964 779.908 -130.551 -229.407 -130.551 -299.794 GPRESSURE: 41900 -235.215 372.439 -160.342 191.65 756.893 -247.719 -76.3172 248.007 -202.367 PRESSAVG: 41900 -78.8039 23.8847 -159.012 23.8847 -121.834 -42.8922 -159.012 -42.8922 59.672 GPRESSAVG: 41900 -78.3029 29.6291 -160.042 14.7268 -116.023 -46.6063 -153.923 -30.2854 58.4399 ENERGY: 41900 50.4577 142.9557 318.8249 0.0000 -32173.4547 3170.4830 0.0000 0.0000 5515.4683 -22975.2652 297.7695 -28490.7335 -22961.1886 296.9163 59.6427 106.4372 91481.8338 -46.9888 -45.2954 PRESSURE: 42000 563.25 -264.07 26.9002 -264.07 133.824 -90.217 26.9002 -90.217 84.2117 GPRESSURE: 42000 517.532 -248.939 -137.374 -320.816 230.344 -160.973 185.07 136.611 134.759 PRESSAVG: 42000 63.5351 38.0113 -26.9238 38.0113 15.9322 -65.6825 -26.9238 -65.6825 -57.7239 GPRESSAVG: 42000 64.7826 41.8874 -32.9823 37.4239 16.6802 -67.3618 -35.4406 -70.7708 -58.3224 TIMING: 42000 CPU: 8092.67, 0.205961/step Wall: 11013.2, 0.231075/step, 29.4621 hours remaining, 25.036118 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: 42000 49.4625 132.5625 310.9999 0.0000 -32116.9491 3188.9745 0.0000 0.0000 5570.7676 -22864.1821 300.7550 -28434.9497 -22850.6134 297.2952 260.4285 294.2116 91192.8374 7.2478 7.7135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 42000 WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42100 509.64 464.969 -58.1383 464.969 -250.879 -127.912 -58.1383 -127.912 136.917 GPRESSURE: 42100 502.172 348.206 -16.3508 548.401 -54.7728 50.5121 -56.0719 -66.9143 60.9108 PRESSAVG: 42100 93.2432 105.48 -33.471 105.48 -60.1302 -178.927 -33.471 -178.927 62.8515 GPRESSAVG: 42100 99.1289 96.5708 -30.994 110.448 -63.5301 -161.353 -24.9377 -187.138 58.9283 ENERGY: 42100 46.9436 133.0347 310.6136 0.0000 -32139.2801 3129.5672 0.0000 0.0000 5594.5891 -22924.5319 302.0411 -28519.1210 -22909.8597 299.6767 131.8922 169.4366 90722.6001 31.9882 31.5090 LDB: ============= START OF LOAD BALANCING ============== 11048.8 LDB: ============== END OF LOAD BALANCING =============== 11048.8 LDB: ============= START OF LOAD BALANCING ============== 11060.4 LDB: TIME 11060.4 LOAD: AVG 10.1161 MAX 11.5908 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.38574 LDB: TIME 11060.4 LOAD: AVG 10.1161 MAX 10.6174 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.38574 LDB: ============== END OF LOAD BALANCING =============== 11060.4 PRESSURE: 42200 760.511 -165.906 -40.5243 -165.906 4.20782 399.186 -40.5243 399.186 271.311 GPRESSURE: 42200 783.957 -148.224 237.112 -452.727 12.1337 375.917 -378.7 258.774 350.772 PRESSAVG: 42200 11.566 -92.4632 -48.6377 -92.4632 45.8404 -40.3764 -48.6377 -40.3764 -76.2824 GPRESSAVG: 42200 8.74527 -88.5844 -54.3176 -98.8606 43.6085 -56.072 -44.7434 -34.8535 -72.2985 ENERGY: 42200 52.8038 144.6193 311.1289 0.0000 -32176.9660 3222.5658 0.0000 0.0000 5531.7952 -22914.0530 298.6510 -28445.8482 -22902.2367 299.9428 345.3435 382.2873 91025.3229 -6.2920 -6.6483 WRITING COORDINATES TO DCD FILE AT STEP 42250 PRESSURE: 42300 -228.571 163.72 31.0161 163.72 837.103 153.401 31.0161 153.401 -344.208 GPRESSURE: 42300 -125.63 -149.05 -1.30538 275.753 807.578 173.881 -153.164 303.166 -345.148 PRESSAVG: 42300 -103.055 -38.5705 10.6817 -38.5705 11.1919 7.59204 10.6817 7.59204 119.389 GPRESSAVG: 42300 -103.034 -43.8437 15.9076 -34.0302 16.3487 8.32546 14.2115 12.4363 121.662 ENERGY: 42300 55.8970 139.9852 315.0065 0.0000 -32126.4253 3156.4586 0.0000 0.0000 5514.2816 -22944.7965 297.7055 -28459.0781 -22929.7926 298.9786 88.1078 112.2667 91526.4252 9.1753 11.6592 PRESSURE: 42400 18.0856 -1.26663 148.983 -1.26663 -701.622 -170.837 148.983 -170.837 -246.2 GPRESSURE: 42400 -85.8797 0.278979 249.738 -169.496 -480.508 -143.936 69.8769 -39.944 -157.914 PRESSAVG: 42400 -213.837 -30.1003 -13.7983 -30.1003 104.523 115.816 -13.7983 115.816 80.6646 GPRESSAVG: 42400 -213.002 -33.6761 -11.5695 -19.806 100.948 114.691 -21.0791 110.369 82.7713 ENERGY: 42400 60.2816 137.4226 314.4903 0.0000 -32106.4476 3062.7122 0.0000 0.0000 5574.2035 -22957.3375 300.9405 -28531.5410 -22946.8424 299.1353 -309.9120 -241.4339 91616.3152 -9.5498 -9.7608 PRESSURE: 42500 -19.8956 267.177 85.1289 267.177 -725.027 94.0258 85.1289 94.0258 -928.324 GPRESSURE: 42500 52.2329 -13.4501 53.3393 228.861 -635.788 312.468 26.1695 -74.4191 -1006.52 PRESSAVG: 42500 193.623 -121.314 86.1152 -121.314 -63.1771 -18.3515 86.1152 -18.3515 -99.9881 GPRESSAVG: 42500 193.635 -106.838 90.0017 -135.385 -60.1675 -3.43937 84.3798 -28.7267 -101.897 ENERGY: 42500 67.4245 128.2113 316.7811 0.0000 -32089.1661 3073.4927 0.0000 0.0000 5525.4378 -22977.8188 298.3078 -28503.2565 -22966.0375 299.0223 -557.7487 -530.0237 91894.1861 10.1525 10.5236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42600 152.895 54.3875 -147.648 54.3875 432.529 607.964 -147.648 607.964 227.559 GPRESSURE: 42600 202.528 7.34052 14.1105 74.3783 411.002 637.936 -266.296 346.378 296.766 PRESSAVG: 42600 -28.5578 -150.122 122.088 -150.122 8.28371 -33.3207 122.088 -33.3207 56.9637 GPRESSAVG: 42600 -24.7005 -147.021 123.233 -150.202 5.77878 -40.3519 119.625 -26.0997 56.9527 ENERGY: 42600 61.7370 120.7697 314.6774 0.0000 -32242.6197 3296.1995 0.0000 0.0000 5614.9788 -22834.2573 303.1419 -28449.2361 -22818.6358 300.1991 270.9944 303.4319 91420.0993 12.2299 12.6770 PRESSURE: 42700 494.596 -238.318 250.87 -238.318 -136.298 91.6808 250.87 91.6808 -0.8078 GPRESSURE: 42700 406.104 -185.745 165.511 -76.8743 58.5315 195.977 429.466 167.413 33.8001 PRESSAVG: 42700 58.4737 -135.302 85.2036 -135.302 -261.535 -82.7534 85.2036 -82.7534 44.5945 GPRESSAVG: 42700 60.437 -138.711 83.5211 -130.036 -257.885 -76.7886 79.7376 -68.7701 40.4905 ENERGY: 42700 59.3682 153.5927 315.3384 0.0000 -32177.1162 3204.1057 0.0000 0.0000 5591.2105 -22853.5007 301.8587 -28444.7112 -22838.0149 299.4784 119.1632 166.1451 91454.6258 -52.8222 -52.3192 WRITING COORDINATES TO DCD FILE AT STEP 42750 PRESSURE: 42800 404.08 -372.384 76.3812 -372.384 152.128 331.51 76.3812 331.51 31.6835 GPRESSURE: 42800 441.732 -401.174 140.097 -401.177 144.899 343.744 -65.5477 351.574 72.0678 PRESSAVG: 42800 -101.153 -143.501 109.73 -143.501 79.9122 0.168815 109.73 0.168815 -83.0954 GPRESSAVG: 42800 -106.239 -152.857 101.851 -140.331 73.734 -16.4672 122.848 2.12954 -77.3505 ENERGY: 42800 47.9242 138.5329 313.2587 0.0000 -31997.3338 3167.9407 0.0000 0.0000 5558.5512 -22771.1261 300.0955 -28329.6773 -22765.4175 298.3000 195.9636 219.5663 91637.7067 -34.7786 -36.6186 PRESSURE: 42900 5.6934 519.948 131.011 519.948 366.882 120.72 131.011 120.72 128.833 GPRESSURE: 42900 263.392 686.989 237.048 678.077 227.853 232.213 145.638 34.2255 125.131 PRESSAVG: 42900 75.5243 -41.9682 -63.0414 -41.9682 -64.3727 122.84 -63.0414 122.84 34.3824 GPRESSAVG: 42900 74.3018 -39.3209 -57.0613 -37.88 -65.9778 130.983 -66.5147 112.35 33.5741 ENERGY: 42900 59.8974 125.4083 320.8552 0.0000 -32017.4331 3172.4088 0.0000 0.0000 5502.2532 -22836.6100 297.0561 -28338.8633 -22822.4072 300.0309 167.1362 205.4586 91314.2403 15.1780 13.9661 PRESSURE: 43000 623.498 -460.662 113.855 -460.662 54.3236 113.226 113.855 113.226 446.607 GPRESSURE: 43000 622.427 -426.228 -43.6506 -443.102 107.922 110.423 186.955 -60.6771 550.88 PRESSAVG: 43000 14.2502 -46.4963 34.6504 -46.4963 -91.1143 -9.50851 34.6504 -9.50851 33.7388 GPRESSAVG: 43000 15.6225 -50.517 35.4886 -56.7878 -85.8317 -6.60204 28.562 -6.99172 27.64 TIMING: 43000 CPU: 8286.38, 0.193716/step Wall: 11256.5, 0.243321/step, 30.9559 hours remaining, 23.871872 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: 43000 53.5628 148.7216 317.4507 0.0000 -32166.4769 3253.4072 0.0000 0.0000 5547.2155 -22846.1191 299.4835 -28393.3346 -22831.0510 298.7381 374.8096 427.0763 91229.4048 -14.3751 -14.1897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 43000 WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43100 376.096 -163.615 -176.255 -163.615 74.3392 -131.638 -176.255 -131.638 -39.585 GPRESSURE: 43100 450.858 -149.977 -222.843 -99.5198 74.4512 -205.801 24.2143 -14.6749 -25.5278 PRESSAVG: 43100 83.7055 -271.315 26.0119 -271.315 -15.6168 -49.6796 26.0119 -49.6796 -29.0858 GPRESSAVG: 43100 87.3366 -266.903 25.8118 -261.151 -17.5409 -54.7975 28.7755 -49.1632 -29.6498 ENERGY: 43100 53.6548 137.5970 317.3068 0.0000 -32061.5565 3179.7319 0.0000 0.0000 5569.3012 -22803.9647 300.6759 -28373.2660 -22791.6470 298.8743 136.9500 166.5936 91449.6957 13.0010 13.3820 PRESSURE: 43200 -299.503 -12.2542 190.316 -12.2542 588.777 -58.3644 190.316 -58.3644 207.059 GPRESSURE: 43200 -375.901 30.6861 206.438 16.7238 654.586 -26.0412 134.41 223.406 342.895 PRESSAVG: 43200 -2.96099 -207.695 59.5026 -207.695 157.458 43.1719 59.5026 43.1719 -182.431 GPRESSAVG: 43200 -5.03315 -211.103 58.3728 -213.764 156.251 36.4201 56.7307 52.8157 -182.789 ENERGY: 43200 53.7851 139.7648 312.5335 0.0000 -32046.0747 3185.2606 0.0000 0.0000 5531.8613 -22822.8695 298.6546 -28354.7307 -22806.4869 299.9074 165.4447 207.1931 91761.4046 -9.3114 -10.5239 WRITING COORDINATES TO DCD FILE AT STEP 43250 PRESSURE: 43300 82.8725 -146.795 70.3332 -146.795 -457.116 -53.5188 70.3332 -53.5188 -333.255 GPRESSURE: 43300 144.011 -18.5114 128.585 -396.071 -437.216 190.341 149.407 -207.28 -326.807 PRESSAVG: 43300 4.69767 -68.5953 85.6418 -68.5953 38.1503 -37.1903 85.6418 -37.1903 -65.3171 GPRESSAVG: 43300 1.89938 -59.118 86.3971 -67.6111 36.7086 -22.0725 78.7672 -42.8605 -63.8019 ENERGY: 43300 61.4140 127.6220 312.5351 0.0000 -32106.9354 3124.1027 0.0000 0.0000 5633.8173 -22847.4443 304.1590 -28481.2616 -22832.1542 301.6001 -235.8329 -206.6705 91787.9133 -7.4897 -8.3980 PRESSURE: 43400 315.492 208.482 -335.923 208.482 124.596 17.4102 -335.923 17.4102 -52.252 GPRESSURE: 43400 374.889 136.18 -263.132 207.131 173.359 3.93242 -182.612 89.0988 -58.8939 PRESSAVG: 43400 -110.068 -112.853 -156.473 -112.853 27.9146 -38.6105 -156.473 -38.6105 59.1033 GPRESSAVG: 43400 -106.458 -107.068 -149.651 -114.607 22.1852 -43.2724 -147.979 -51.9107 59.6712 ENERGY: 43400 60.0561 142.6893 311.2276 0.0000 -32115.3285 3155.9923 0.0000 0.0000 5572.4358 -22872.9273 300.8451 -28445.3631 -22864.1562 300.0034 129.2787 163.1181 91490.7521 -7.6835 -8.2007 PRESSURE: 43500 364.982 -173.62 -230.256 -173.62 -346.248 -204.18 -230.256 -204.18 207.996 GPRESSURE: 43500 390.187 17.7835 -186.743 -461.754 -361.42 -174.938 -150.611 -129.062 375.207 PRESSAVG: 43500 110.714 -48.1959 -117.807 -48.1959 -13.9907 -37.5097 -117.807 -37.5097 -89.2818 GPRESSAVG: 43500 107.265 -58.9067 -123.764 -56.4185 -7.92619 -37.5353 -111.843 -23.0174 -89.8868 ENERGY: 43500 55.4557 121.2703 318.1882 0.0000 -32069.1236 3147.1717 0.0000 0.0000 5540.8908 -22886.1469 299.1421 -28427.0377 -22879.0861 299.5735 75.5768 134.6581 91058.3486 2.4804 3.1506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43600 144.361 362.8 189.886 362.8 276.501 -196.811 189.886 -196.811 218.108 GPRESSURE: 43600 294.176 268.053 222.213 280.292 202.975 -160.123 214.787 -207.004 202.79 PRESSAVG: 43600 -79.4358 54.6959 118.312 54.6959 55.8317 159.542 118.312 159.542 18.6204 GPRESSAVG: 43600 -74.2427 60.8429 113.27 56.2668 55.0993 156.169 111.866 160.259 14.7208 ENERGY: 43600 50.7155 143.7446 317.0209 0.0000 -32249.6027 3238.8147 0.0000 0.0000 5568.5715 -22930.7355 300.6365 -28499.3070 -22918.2465 298.9606 212.9900 233.3136 92027.0768 -1.6612 -1.4742 PRESSURE: 43700 -749.104 -165.034 235.204 -165.034 -268.069 -317.373 235.204 -317.373 -580.399 GPRESSURE: 43700 -717.341 -278.056 205.916 -89.9206 -252.643 -360.715 194.783 -120.452 -537.52 PRESSAVG: 43700 -7.23574 25.0799 5.66019 25.0799 43.1528 -53.7665 5.66019 -53.7665 -28.4552 GPRESSAVG: 43700 -13.2219 16.9508 6.37048 27.316 43.165 -46.094 4.54673 -53.8105 -23.0966 ENERGY: 43700 57.2314 130.5643 326.1298 0.0000 -32047.9554 3017.1926 0.0000 0.0000 5549.5704 -22967.2669 299.6106 -28516.8373 -22952.6281 298.6358 -532.5237 -502.5012 92123.8771 2.4873 2.2822 WRITING COORDINATES TO DCD FILE AT STEP 43750 PRESSURE: 43800 -19.9007 -80.0537 87.5719 -80.0537 227.23 -321.226 87.5719 -321.226 379.064 GPRESSURE: 43800 38.7768 -122.352 21.4096 -0.604563 213.606 -411.225 68.086 -351.463 416.465 PRESSAVG: 43800 -187.455 9.91123 21.6837 9.91123 35.5149 -97.0803 21.6837 -97.0803 71.8446 GPRESSAVG: 43800 -186.14 1.88463 20.3495 15.3972 36.7551 -95.7556 20.0839 -102.323 75.1925 ENERGY: 43800 51.5258 139.1370 314.1083 0.0000 -32160.7587 3174.5972 0.0000 0.0000 5477.9481 -23003.4423 295.7439 -28481.3904 -22990.7371 298.1570 195.4645 222.9491 91521.4306 -26.6984 -24.7310 PRESSURE: 43900 61.101 -320.4 -387.478 -320.4 -224.459 50.7688 -387.478 50.7688 -31.6639 GPRESSURE: 43900 73.5028 -194.22 -361.4 -402.783 -106.617 4.78982 -341.354 116.842 -74.3899 PRESSAVG: 43900 -151.99 -176.84 -8.73237 -176.84 -75.4752 -111.3 -8.73237 -111.3 88.2503 GPRESSAVG: 43900 -152.512 -168.801 -4.26629 -186.886 -71.4791 -108.835 -16.3032 -108.347 82.1587 ENERGY: 43900 60.8103 133.1638 319.0740 0.0000 -32222.7032 3152.9948 0.0000 0.0000 5457.2727 -23099.3876 294.6277 -28556.6603 -23081.7316 296.8614 -65.0074 -35.8347 91469.9254 -46.4049 -47.2774 PRESSURE: 44000 197.128 -179.567 -325.524 -179.567 67.9911 38.364 -325.524 38.364 430.567 GPRESSURE: 44000 335.214 -435.602 -346.044 -114.016 52.5468 -52.0032 -250.161 44.1257 409.387 PRESSAVG: 44000 -36.1067 -203.893 -66.1132 -203.893 -140.052 -79.4775 -66.1132 -79.4775 197.671 GPRESSAVG: 44000 -33.2947 -206.348 -70.7203 -206.379 -139.604 -82.0421 -63.5695 -72.0412 198.843 TIMING: 44000 CPU: 8476.65, 0.190268/step Wall: 11470.7, 0.214169/step, 27.1876 hours remaining, 24.207016 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: 44000 50.8178 131.8752 325.4703 0.0000 -32253.1318 3214.1808 0.0000 0.0000 5553.8289 -22976.9587 299.8406 -28530.7876 -22964.6050 297.4076 231.8955 265.7160 91352.3072 7.1706 8.6481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 44000 WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44100 377.659 -146.996 97.5582 -146.996 -155.307 87.6448 97.5582 87.6448 388.935 GPRESSURE: 44100 504.66 -142.736 165.523 -173.256 -179.531 172.349 -58.683 55.9239 396.086 PRESSAVG: 44100 3.5632 -73.3649 -134.647 -73.3649 38.378 44.1761 -134.647 44.1761 -70.3082 GPRESSAVG: 44100 5.83193 -68.5729 -131.059 -72.2726 33.0353 47.8901 -142.148 33.7714 -65.291 ENERGY: 44100 50.8843 129.3308 326.6267 0.0000 -32298.2609 3227.3039 0.0000 0.0000 5584.5190 -22979.5962 301.4975 -28564.1152 -22964.9718 299.7640 203.7621 240.4050 91134.8342 -9.4557 -8.8079 LDB: ============= START OF LOAD BALANCING ============== 11503.9 LDB: ============== END OF LOAD BALANCING =============== 11503.9 LDB: ============= START OF LOAD BALANCING ============== 11516.1 LDB: TIME 11516.1 LOAD: AVG 10.3901 MAX 11.4201 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.73629 LDB: TIME 11516.1 LOAD: AVG 10.3901 MAX 10.8924 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.73629 LDB: ============== END OF LOAD BALANCING =============== 11516.1 PRESSURE: 44200 -331.799 -7.84867 132.587 -7.84867 -449.307 -62.5953 132.587 -62.5953 206.385 GPRESSURE: 44200 -361.328 -5.68957 153.9 118.344 -409.062 123.345 -45.2031 -230.857 286.091 PRESSAVG: 44200 -68.3823 -48.8435 -3.8306 -48.8435 -151.213 86.5751 -3.8306 86.5751 153.205 GPRESSAVG: 44200 -69.385 -42.1564 -7.58273 -51.1098 -152.833 89.6723 -0.323942 84.4046 152.517 ENERGY: 44200 54.7776 132.3313 320.2302 0.0000 -31976.2260 3042.5487 0.0000 0.0000 5528.3797 -22897.9584 298.4666 -28426.3381 -22890.8384 298.1389 -191.5735 -161.4328 91343.2310 -22.1303 -23.2337 WRITING COORDINATES TO DCD FILE AT STEP 44250 PRESSURE: 44300 -23.4088 117.069 -26.653 117.069 -294.449 308.825 -26.653 308.825 114.177 GPRESSURE: 44300 66.8148 111.735 -39.9163 246.825 -195.317 446.885 71.5265 231.77 77.7582 PRESSAVG: 44300 -80.0654 6.51858 8.16405 6.51858 96.3651 -16.0923 8.16405 -16.0923 -30.8141 GPRESSAVG: 44300 -81.015 0.695508 18.0974 16.9328 103.79 -29.8177 -3.25607 2.65542 -36.1481 ENERGY: 44300 51.9717 144.5993 323.2491 0.0000 -32031.0785 3071.9842 0.0000 0.0000 5546.9450 -22892.3292 299.4689 -28439.2742 -22877.9637 298.8224 -67.8939 -16.9147 91005.0016 -4.8381 -4.4578 PRESSURE: 44400 -133.488 22.9873 208.574 22.9873 438.567 -281.611 208.574 -281.611 -253.841 GPRESSURE: 44400 -100.958 -116.419 265.782 23.7743 547.96 -295.409 180.164 -211.268 -306.154 PRESSAVG: 44400 -55.9728 92.6864 89.8343 92.6864 119.163 59.3824 89.8343 59.3824 38.2678 GPRESSAVG: 44400 -57.6054 96.3617 82.8506 85.3712 115.902 71.6395 109.98 43.8432 41.398 ENERGY: 44400 69.4363 147.2581 316.7155 0.0000 -32084.6566 3152.0205 0.0000 0.0000 5479.7112 -22919.5150 295.8391 -28399.2262 -22914.6612 298.3020 17.0795 46.9493 91564.2549 33.8193 33.2316 PRESSURE: 44500 184.597 -310.481 189.894 -310.481 183.876 66.216 189.894 66.216 -559.092 GPRESSURE: 44500 233.398 -237.157 191.217 -221.311 132.351 -227.702 256.954 233.927 -408.19 PRESSAVG: 44500 -72.2846 143.634 71.1251 143.634 99.9454 -62.1622 71.1251 -62.1622 -12.5779 GPRESSAVG: 44500 -68.5033 141.99 60.413 145.308 96.4492 -73.84 58.99 -48.4348 -12.8059 ENERGY: 44500 69.2198 141.8203 322.2362 0.0000 -31951.3863 3162.4702 0.0000 0.0000 5390.3740 -22865.2658 291.0159 -28255.6398 -22858.9395 297.9232 -63.5398 -14.1469 91968.0110 5.0276 5.0467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44600 -45.0885 -278.257 -83.4047 -278.257 -149.793 46.5076 -83.4047 46.5076 44.7653 GPRESSURE: 44600 1.49367 -199.894 -249.294 -274.812 -187.781 16.7668 21.7694 10.1181 144.857 PRESSAVG: 44600 90.7242 -115.583 -29.0525 -115.583 7.72645 -62.2306 -29.0525 -62.2306 -106.655 GPRESSAVG: 44600 95.8665 -119.265 -24.1772 -112.216 4.54099 -55.611 -23.5994 -77.0925 -104.38 ENERGY: 44600 59.0980 141.7800 325.7186 0.0000 -31874.1794 3092.3075 0.0000 0.0000 5480.2737 -22775.0016 295.8695 -28255.2753 -22757.7052 298.0788 -50.0388 -13.8102 91671.8516 -2.7349 -1.3242 PRESSURE: 44700 571.318 -22.7338 209.703 -22.7338 447.592 211.937 209.703 211.937 141.064 GPRESSURE: 44700 656.813 -198.871 312.582 -60.1639 614.947 260.349 48.4425 222.465 28.3651 PRESSAVG: 44700 7.54777 -93.0215 119.531 -93.0215 135.975 -82.7653 119.531 -82.7653 -156.633 GPRESSAVG: 44700 1.84799 -84.0485 121.912 -99.6873 141.611 -79.4731 115.181 -74.7655 -154.679 ENERGY: 44700 50.2935 140.7084 321.9102 0.0000 -32155.2084 3225.1453 0.0000 0.0000 5591.4063 -22825.7447 301.8693 -28417.1510 -22818.3847 298.8822 386.6579 433.3748 91228.7370 -4.3703 -3.7399 WRITING COORDINATES TO DCD FILE AT STEP 44750 PRESSURE: 44800 184.692 85.8678 575.805 85.8678 -412.714 91.0108 575.805 91.0108 115.918 GPRESSURE: 44800 230.348 139.674 167.4 58.6039 -364.974 142.73 734.902 31.2642 102.044 PRESSAVG: 44800 110.144 -69.7874 188.834 -69.7874 -86.7924 39.3221 188.834 39.3221 -74.0015 GPRESSAVG: 44800 116.167 -64.4362 184.337 -67.6511 -91.9475 30.5315 194.682 34.7411 -73.1297 ENERGY: 44800 64.2068 157.1334 316.3159 0.0000 -32095.0053 3153.3334 0.0000 0.0000 5467.8001 -22936.2156 295.1960 -28404.0158 -22929.7879 298.8316 -37.3679 -10.8607 91448.9435 -16.8833 -16.3036 PRESSURE: 44900 313.521 -69.5675 -262.622 -69.5675 -277.713 -17.3909 -262.622 -17.3909 679.277 GPRESSURE: 44900 559.179 113.891 -131.122 -90.9531 -359.319 216.238 -362.733 -173.8 671.139 PRESSAVG: 44900 334.958 40.8998 253.652 40.8998 -92.7632 -124.855 253.652 -124.855 -160.643 GPRESSAVG: 44900 327.179 36.5366 252.234 46.821 -83.8217 -118.059 251.47 -122.966 -163.041 ENERGY: 44900 52.1271 127.6394 321.7672 0.0000 -32089.9531 3207.9387 0.0000 0.0000 5514.0960 -22866.3847 297.6955 -28380.4807 -22854.5857 297.4086 238.3620 290.3326 91235.9371 27.1841 26.7723 PRESSURE: 45000 276.559 61.5122 42.2676 61.5122 403.699 488.718 42.2676 488.718 393.509 GPRESSURE: 45000 232.267 259.852 286.972 -69.9842 534.338 330.597 -45.7281 582.556 360.292 PRESSAVG: 45000 62.714 88.0531 -45.6917 88.0531 77.5932 89.2714 -45.6917 89.2714 -110.963 GPRESSAVG: 45000 65.2455 87.8357 -48.1251 89.5384 77.066 87.6476 -46.3256 97.5376 -113.368 TIMING: 45000 CPU: 8676.21, 0.199556/step Wall: 11731, 0.260254/step, 32.9656 hours remaining, 24.416061 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: 45000 58.1062 136.4658 321.2249 0.0000 -32046.3881 3125.6301 0.0000 0.0000 5500.6517 -22904.3094 296.9696 -28404.9611 -22893.2483 299.2529 357.9226 375.6325 90640.1623 9.7815 9.6477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 45000 WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45100 -613.627 32.1402 -23.959 32.1402 -121.879 184.261 -23.959 184.261 -59.2162 GPRESSURE: 45100 -565.006 210.303 -88.1209 -4.25701 -148.99 18.1014 207.262 294.409 16.0153 PRESSAVG: 45100 -99.7227 82.8273 80.1137 82.8273 149.188 57.4745 80.1137 57.4745 67.4634 GPRESSAVG: 45100 -96.8311 76.99 89.6362 82.2249 144.597 57.8131 74.7248 53.0598 66.9554 ENERGY: 45100 63.3112 131.0070 317.0248 0.0000 -32005.6483 3072.0133 0.0000 0.0000 5465.0738 -22957.2182 295.0488 -28422.2920 -22938.3552 299.4564 -264.9074 -232.6603 91421.8698 38.9763 38.2403 PRESSURE: 45200 236.567 13.9316 314.56 13.9316 52.3159 -102.161 314.56 -102.161 31.7396 GPRESSURE: 45200 381.864 -151.511 129.319 -146.628 69.225 -15.9268 372.296 -226.701 -10.0293 PRESSAVG: 45200 -93.555 1.22504 50.2062 1.22504 27.451 48.5913 50.2062 48.5913 80.688 GPRESSAVG: 45200 -93.4386 -3.04003 45.2639 -0.855771 31.6511 49.113 46.9449 48.1503 79.2358 ENERGY: 45200 50.8051 134.9239 318.4974 0.0000 -32122.0236 3144.9220 0.0000 0.0000 5446.3268 -23026.5484 294.0367 -28472.8752 -23018.6328 299.3813 106.8741 147.0200 91363.8631 4.8613 5.8161 WRITING COORDINATES TO DCD FILE AT STEP 45250 PRESSURE: 45300 -411.776 10.038 140.125 10.038 -972.85 2.66842 140.125 2.66842 43.7854 GPRESSURE: 45300 -418.848 -10.6108 -28.3633 323.697 -924.77 -1.35204 205.314 -4.19833 83.9948 PRESSAVG: 45300 5.4572 -79.2761 172.835 -79.2761 48.5527 -138.66 172.835 -138.66 -3.86276 GPRESSAVG: 45300 10.6323 -72.3448 178.893 -85.9265 40.8044 -138.548 175.447 -139.089 -0.58475 ENERGY: 45300 53.5095 131.3218 319.8900 0.0000 -31996.6464 3037.5142 0.0000 0.0000 5453.6038 -23000.8070 294.4296 -28454.4109 -22993.3577 298.7231 -446.9469 -419.8742 91752.5717 16.7157 16.9506 PRESSURE: 45400 255.12 -493.826 76.4738 -493.826 65.0359 -46.9198 76.4738 -46.9198 205.875 GPRESSURE: 45400 235.772 -532.414 148.162 -409.394 120.036 -100.373 91.2076 -17.4023 192.135 PRESSAVG: 45400 67.3124 -94.8945 1.59763 -94.8945 -33.8654 6.07703 1.59763 6.07703 -16.7854 GPRESSAVG: 45400 62.6831 -97.5351 -6.78882 -88.166 -35.3962 14.4467 4.58706 2.18237 -13.5989 ENERGY: 45400 57.8857 124.5240 318.1673 0.0000 -32247.4675 3212.1301 0.0000 0.0000 5446.6956 -23088.0647 294.0566 -28534.7603 -23076.8442 297.2679 175.3438 182.6474 90930.6361 5.5539 4.5627 PRESSURE: 45500 -367.979 -153.231 87.1121 -153.231 79.1993 75.7465 87.1121 75.7465 253.906 GPRESSURE: 45500 -381.23 -185.889 5.61352 -239.381 173.888 153.207 213.449 26.3141 294.361 PRESSAVG: 45500 -33.899 -86.6911 6.07455 -86.6911 30.2119 -90.6987 6.07455 -90.6987 24.5912 GPRESSAVG: 45500 -30.4514 -81.3686 2.42313 -96.1822 36.3656 -94.8457 13.9203 -98.783 15.789 ENERGY: 45500 63.7991 133.8287 323.5628 0.0000 -32190.6527 3178.5263 0.0000 0.0000 5499.6370 -22991.2988 296.9148 -28490.9358 -22975.8896 300.1605 -11.6247 29.0062 90965.2937 6.9680 7.2344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE AT STEP 45500 WRITING COORDINATES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45600 78.408 -123.149 120.874 -123.149 467.102 -122.84 120.874 -122.84 178.385 GPRESSURE: 45600 146.145 -142.926 -19.7914 -110.76 385.074 -51.2625 235.888 -88.6345 296.756 PRESSAVG: 45600 26.5757 25.5988 156.949 25.5988 -141.485 25.8568 156.949 25.8568 32.6671 GPRESSAVG: 45600 31.1859 24.0031 164.073 26.0093 -151.84 28.4625 148.984 35.3258 35.2931 ENERGY: 45600 59.4517 150.0687 319.1321 0.0000 -32257.0845 3203.8999 0.0000 0.0000 5566.4032 -22958.1290 300.5194 -28524.5322 -22947.6343 298.9528 241.2985 275.9919 90879.9542 -27.4139 -28.4536 PRESSURE: 45700 258.653 7.92075 101.896 7.92075 827.651 73.9992 101.896 73.9992 388.32 GPRESSURE: 45700 410.023 26.5493 201.72 -8.69657 852.413 13.6647 69.5613 107.239 264.61 PRESSAVG: 45700 89.0008 -27.5429 44.6261 -27.5429 -60.1075 126.766 44.6261 126.766 -93.7352 GPRESSAVG: 45700 85.6893 -37.0515 41.435 -12.4466 -57.5471 126.769 39.0619 125.785 -94.8075 ENERGY: 45700 62.6931 156.5311 323.1907 0.0000 -32304.6842 3285.4577 0.0000 0.0000 5511.8672 -22964.9445 297.5751 -28476.8117 -22950.9537 300.3908 491.5411 509.0151 90696.3657 -21.6139 -22.2218 WRITING COORDINATES TO DCD FILE AT STEP 45750 PRESSURE: 45800 215.748 -159.025 -75.4218 -159.025 132.264 162.212 -75.4218 162.212 242.207 GPRESSURE: 45800 263.122 -131.806 -132.985 -178.306 177.304 248.725 -2.42798 45.8561 200.5 PRESSAVG: 45800 -107.066 -12.6642 46.0681 -12.6642 121.93 -36.9408 46.0681 -36.9408 59.6259 GPRESSAVG: 45800 -107.62 -20.5018 44.194 -13.4066 120.483 -42.2358 43.3723 -27.3951 61.139 ENERGY: 45800 54.3750 150.6996 323.0562 0.0000 -32252.8229 3154.8986 0.0000 0.0000 5636.1960 -22933.5974 304.2874 -28569.7934 -22916.8260 298.4187 196.7395 213.6416 90988.7190 24.8300 24.6673 PRESSURE: 45900 -97.1451 -22.8169 77.2332 -22.8169 -266.195 214.195 77.2332 214.195 149.653 GPRESSURE: 45900 -59.0366 -18.8655 16.9136 -44.5016 -277.353 244.338 -5.26692 54.071 208.829 PRESSAVG: 45900 -119.772 -67.6386 62.2737 -67.6386 315.627 -21.0454 62.2737 -21.0454 -49.1208 GPRESSAVG: 45900 -118.302 -49.3786 54.5147 -77.2254 313.137 -24.7579 63.6 -23.5276 -47.2198 ENERGY: 45900 59.9557 135.7757 323.9918 0.0000 -32018.2701 3133.6071 0.0000 0.0000 5510.6620 -22854.2779 297.5101 -28364.9399 -22847.2256 301.1271 -71.2291 -42.5205 91527.9899 48.9113 49.2049 PRESSURE: 46000 -247.161 44.8259 -70.4712 44.8259 382.657 91.8647 -70.4712 91.8647 401.427 GPRESSURE: 46000 -69.549 94.3693 -240.212 -18.0548 411.93 181.122 -13.4112 172.482 337.054 PRESSAVG: 46000 -241.338 -81.906 -45.2883 -81.906 86.3626 83.9425 -45.2883 83.9425 86.7273 GPRESSAVG: 46000 -239.178 -79.7399 -44.2681 -95.7925 83.3707 87.9731 -45.9982 76.2853 86.2758 TIMING: 46000 CPU: 8876.64, 0.200437/step Wall: 11991.3, 0.260328/step, 32.9026 hours remaining, 24.715012 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: 46000 53.2202 150.9247 317.7639 0.0000 -32213.0999 3185.6737 0.0000 0.0000 5526.1006 -22979.4168 298.3436 -28505.5174 -22966.7704 297.8241 178.9743 226.4783 90712.9264 -22.7492 -23.1770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 46000 WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46100 -728.17 127.106 -106.875 127.106 -953.685 -196.29 -106.875 -196.29 -400.908 GPRESSURE: 46100 -622.976 144.296 5.42463 205.117 -872.247 -110.15 -221.466 -192.203 -504.471 PRESSAVG: 46100 -196.204 -14.9574 46.2694 -14.9574 -29.8143 -0.575088 46.2694 -0.575088 130.047 GPRESSAVG: 46100 -193.452 -13.6617 54.5039 -13.0081 -27.6838 8.4289 38.3952 -4.14331 121.801 ENERGY: 46100 66.0428 144.6807 318.6351 0.0000 -31911.6121 2962.2004 0.0000 0.0000 5526.8018 -22893.2513 298.3814 -28420.0531 -22882.1669 300.1843 -694.2546 -666.5645 91624.6500 -31.9902 -33.1117 LDB: ============= START OF LOAD BALANCING ============== 12034.3 LDB: ============== END OF LOAD BALANCING =============== 12034.3 LDB: ============= START OF LOAD BALANCING ============== 12045.1 LDB: TIME 12045.1 LOAD: AVG 9.8056 MAX 9.97714 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.06311 LDB: TIME 12045.1 LOAD: AVG 9.8056 MAX 9.97714 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.06311 LDB: ============== END OF LOAD BALANCING =============== 12045.1 PRESSURE: 46200 -273.404 669.815 18.4652 669.815 649.514 79.4796 18.4652 79.4796 94.7096 GPRESSURE: 46200 -254.975 343.224 193.923 692.025 841.533 65.0491 75.4468 243.63 24.779 PRESSAVG: 46200 -29.7871 163.129 64.0505 163.129 172.571 -124.682 64.0505 -124.682 -41.9879 GPRESSAVG: 46200 -35.9404 156.545 64.9037 166.873 176.53 -123.464 82.3138 -120.238 -39.981 ENERGY: 46200 62.4834 144.6086 314.9012 0.0000 -32177.0023 3216.3416 0.0000 0.0000 5541.3976 -22897.2699 299.1694 -28438.6675 -22883.6387 299.3459 156.9396 203.7790 91167.0999 33.5985 33.5361 WRITING COORDINATES TO DCD FILE AT STEP 46250 PRESSURE: 46300 -590.957 142.54 -293.986 142.54 355.669 -82.05 -293.986 -82.05 429.988 GPRESSURE: 46300 -564.491 163.715 -322.972 12.3187 370.434 207.602 -325.174 -100.898 470.932 PRESSAVG: 46300 -89.4135 -10.4247 26.922 -10.4247 173.196 -48.7586 26.922 -48.7586 -35.8552 GPRESSAVG: 46300 -86.8735 -3.73094 33.8733 -12.5757 178.722 -49.7996 13.1863 -53.5985 -43.8419 ENERGY: 46300 62.9817 154.0778 320.6863 0.0000 -32059.2117 3139.9575 0.0000 0.0000 5600.9948 -22780.5136 302.3870 -28381.5083 -22759.4444 300.7883 64.8996 92.2918 91065.8409 15.9756 16.0023 PRESSURE: 46400 -470.818 108.592 -109.946 108.592 -490.416 9.27622 -109.946 9.27622 -717.531 GPRESSURE: 46400 -373.991 242.241 -164.087 -107.253 -478.839 -25.383 69.6102 113.221 -697.974 PRESSAVG: 46400 -190.231 -116.789 -62.0712 -116.789 252.841 -10.7747 -62.0712 -10.7747 43.9332 GPRESSAVG: 46400 -197.104 -116.55 -84.8081 -111.456 250.976 -8.5297 -49.5234 -4.26702 56.6711 ENERGY: 46400 77.6017 134.0285 319.5495 0.0000 -31910.0770 2981.2091 0.0000 0.0000 5537.7879 -22859.9003 298.9745 -28397.6882 -22848.0083 299.3282 -559.5884 -516.9346 91047.5724 35.5142 36.8477 PRESSURE: 46500 -185.094 -243.891 316.983 -243.891 -438.499 110.482 316.983 110.482 150.61 GPRESSURE: 46500 -102.155 -28.7132 570.985 -384.13 -387.852 284.927 18.3584 40.701 122.987 PRESSAVG: 46500 120.198 -67.5753 -14.6035 -67.5753 -101.724 26.668 -14.6035 26.668 -3.96475 GPRESSAVG: 46500 131.21 -73.1872 -10.6241 -66.0222 -106.183 19.5043 -18.333 25.736 -11.7059 ENERGY: 46500 60.9129 145.1369 322.0361 0.0000 -32050.2020 3095.3092 0.0000 0.0000 5546.6285 -22880.1783 299.4518 -28426.8068 -22865.1705 300.1336 -157.6610 -122.3399 90690.9445 4.8363 4.4404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46600 110.292 -46.5191 355.685 -46.5191 -15.2415 -82.343 355.685 -82.343 -863.433 GPRESSURE: 46600 136.296 -172.51 648.541 1.1993 -56.4582 11.3084 276.863 43.1648 -747.225 PRESSAVG: 46600 91.179 121.373 118.169 121.373 -50.9315 32.5276 118.169 32.5276 73.4461 GPRESSAVG: 46600 81.6041 119.217 129.981 109.407 -46.461 39.7876 108.515 23.038 78.1027 ENERGY: 46600 74.9875 126.7962 319.8195 0.0000 -31984.8019 3043.8876 0.0000 0.0000 5466.4368 -22952.8743 295.1224 -28419.3111 -22939.7776 300.1459 -256.1274 -222.4624 90490.1376 37.8979 37.7486 PRESSURE: 46700 -144.74 -68.7106 9.72246 -68.7106 -4.38 137.875 9.72246 137.875 20.9264 GPRESSURE: 46700 -108.747 -31.2922 -6.60623 -204.214 -42.8659 120.908 -115.309 170.097 70.769 PRESSAVG: 46700 117.003 -91.6974 93.9323 -91.6974 115.793 292.844 93.9323 292.844 -214.582 GPRESSAVG: 46700 119.085 -83.7513 100.214 -85.9286 119.057 285.292 91.8531 292.003 -220.799 ENERGY: 46700 63.0069 140.9534 315.7149 0.0000 -32150.7163 3111.0328 0.0000 0.0000 5483.2851 -23036.7232 296.0320 -28520.0083 -23026.7834 299.1662 -42.7312 -26.9480 90255.9753 6.0715 5.7812 WRITING COORDINATES TO DCD FILE AT STEP 46750 PRESSURE: 46800 451.216 96.5214 -8.55021 96.5214 -388.77 -131.535 -8.55021 -131.535 -398.546 GPRESSURE: 46800 450.715 46.1999 -94.4299 172.97 -432.999 -258.753 30.0047 -96.9356 -243.774 PRESSAVG: 46800 -30.3287 51.2095 47.0418 51.2095 23.677 47.0398 47.0418 47.0398 -32.3246 GPRESSAVG: 46800 -26.6171 38.7185 39.4273 52.6748 16.5591 40.4299 59.7593 63.4417 -31.4122 ENERGY: 46800 66.5841 138.2852 314.8605 0.0000 -32139.8804 3117.4418 0.0000 0.0000 5540.8581 -22961.8508 299.1403 -28502.7088 -22947.3109 298.4339 -112.0334 -75.3528 90676.6352 -12.9921 -13.8234 PRESSURE: 46900 516.808 28.1029 -242.82 28.1029 267.961 -132.249 -242.82 -132.249 -80.8364 GPRESSURE: 46900 627.894 -147.167 -196.123 53.9136 354.501 -31.4574 -351.138 -232.168 -163.211 PRESSAVG: 46900 175.393 -13.263 119.342 -13.263 55.417 24.0983 119.342 24.0983 -199.105 GPRESSAVG: 46900 180.161 -4.32229 118.364 -21.8626 59.3309 29.5691 113.686 23.8049 -205.23 ENERGY: 46900 46.4203 150.8065 312.3348 0.0000 -32052.2174 3117.4145 0.0000 0.0000 5486.7163 -22938.5250 296.2173 -28425.2414 -22929.0124 297.3311 234.6444 273.0615 90537.2489 10.5682 11.4206 PRESSURE: 47000 -468.154 56.0858 291.286 56.0858 -412.052 -9.23697 291.286 -9.23697 -310.664 GPRESSURE: 47000 -468.523 312.498 176.741 -281.653 -156.617 -212.383 198.825 -6.33012 -492.492 PRESSAVG: 47000 88.1746 51.3545 -185.909 51.3545 -160.608 -48.2805 -185.909 -48.2805 47.1214 GPRESSAVG: 47000 79.8133 51.5787 -188.053 52.8748 -160.682 -49.229 -179.804 -58.0025 54.7453 TIMING: 47000 CPU: 9076.27, 0.199624/step Wall: 12257, 0.265689/step, 33.5064 hours remaining, 25.019363 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: 47000 70.6876 135.3374 319.3651 0.0000 -32092.3226 3052.4435 0.0000 0.0000 5497.8540 -23016.6349 296.8186 -28514.4889 -23000.5961 300.2626 -396.9569 -372.5440 90933.1459 -8.4375 -8.7078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 47000 WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47100 -268.829 85.849 -166.311 85.849 -215.003 -153.557 -166.311 -153.557 -293.084 GPRESSURE: 47100 -297.432 38.2339 -332.156 -69.0392 -172.843 -39.5735 -122.637 -192.629 -190.733 PRESSAVG: 47100 92.3826 -180.124 -215.972 -180.124 -11.8601 -83.4504 -215.972 -83.4504 -126.201 GPRESSAVG: 47100 95.5909 -179.703 -211.72 -180.15 -12.8887 -81.989 -209.434 -85.3682 -128.228 ENERGY: 47100 63.8560 140.7473 317.8511 0.0000 -32142.3385 3131.9631 0.0000 0.0000 5401.8501 -23086.0710 291.6355 -28487.9211 -23069.0224 295.8334 -258.9717 -220.3359 91491.1230 -15.2260 -15.1754 PRESSURE: 47200 -71.0007 -343.381 5.50137 -343.381 -450.1 47.9881 5.50137 47.9881 -135.954 GPRESSURE: 47200 -71.693 -200.599 -87.2617 -330.099 -428.111 154.334 -65.4687 166.449 -63.25 PRESSAVG: 47200 36.3718 -55.1957 -15.9378 -55.1957 -174.263 33.9692 -15.9378 33.9692 78.4531 GPRESSAVG: 47200 31.5528 -61.0013 -17.7948 -48.9149 -175.752 28.1478 -26.4435 37.2611 81.928 ENERGY: 47200 68.0646 160.3234 317.8430 0.0000 -32140.8589 3164.2891 0.0000 0.0000 5421.0231 -23009.3157 292.6706 -28430.3388 -22993.3231 296.1954 -219.0180 -187.6847 91337.7897 -19.8126 -20.7572 WRITING COORDINATES TO DCD FILE AT STEP 47250 PRESSURE: 47300 188.403 199.735 342.021 199.735 50.3302 -33.8858 342.021 -33.8858 114.338 GPRESSURE: 47300 85.7998 24.9072 415.563 276.048 206.738 -136.525 450.501 82.4135 199.146 PRESSAVG: 47300 -7.50493 21.864 66.5901 21.864 17.8473 34.606 66.5901 34.606 -74.4424 GPRESSAVG: 47300 -10.4145 22.2579 67.5703 18.154 16.1506 30.0158 71.3305 34.2683 -68.5529 ENERGY: 47300 56.1755 152.8831 319.3918 0.0000 -32264.8306 3234.1482 0.0000 0.0000 5562.4544 -22939.7776 300.3062 -28502.2320 -22927.5921 298.6592 117.6904 163.8946 91241.6966 -21.3667 -20.9390 PRESSURE: 47400 115.226 -154.064 -124.804 -154.064 -666.24 24.3981 -124.804 24.3981 -314.373 GPRESSURE: 47400 266.666 -184.843 -227.445 -298.064 -786.993 86.815 -148.939 96.2701 -214.205 PRESSAVG: 47400 35.2489 -166.22 -182.278 -166.22 -1.3282 118.231 -182.278 118.231 64.6794 GPRESSAVG: 47400 41.1334 -162.999 -183.515 -166.289 -3.86254 117.908 -186.741 122.163 64.2679 ENERGY: 47400 69.0911 140.4437 311.3450 0.0000 -32157.2721 3152.6846 0.0000 0.0000 5538.7693 -22944.9385 299.0275 -28483.7077 -22929.8758 297.5954 -288.4624 -244.8443 91852.7767 32.8667 33.8463 PRESSURE: 47500 -436.282 -30.2751 37.0439 -30.2751 -380.946 -151.034 37.0439 -151.034 -571.111 GPRESSURE: 47500 -231.516 -28.695 -19.8513 29.6171 -422.784 10.2882 -60.39 -389.774 -607.358 PRESSAVG: 47500 177.423 -80.2644 41.9958 -80.2644 7.64693 31.5543 41.9958 31.5543 -193.96 GPRESSAVG: 47500 173.061 -78.182 53.7832 -84.3755 7.26669 37.2768 47.5722 29.9145 -193.573 ENERGY: 47500 67.5983 130.8975 318.1758 0.0000 -32077.4573 3115.4344 0.0000 0.0000 5510.7943 -22934.5572 297.5172 -28445.3514 -22923.2988 298.8970 -462.7799 -420.5526 92097.7663 -2.9631 -4.4150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47600 187.089 -237.396 230.517 -237.396 69.8395 -132.627 230.517 -132.627 152.583 GPRESSURE: 47600 341.044 -153.932 355.604 -192.489 37.2813 -140.519 233.741 -149.815 140.09 PRESSAVG: 47600 61.6231 -66.1892 56.8396 -66.1892 -71.7547 -79.8351 56.8396 -79.8351 -53.2925 GPRESSAVG: 47600 65.2349 -77.0841 44.2242 -57.5574 -70.3999 -84.5841 66.9845 -76.6282 -57.3964 ENERGY: 47600 62.9619 135.2443 311.9911 0.0000 -32115.4171 3201.6947 0.0000 0.0000 5436.6166 -22966.9085 293.5125 -28403.5250 -22950.7172 297.6332 136.5041 172.8053 91949.6869 -21.1414 -20.8538 PRESSURE: 47700 -197.562 -74.5862 -283.417 -74.5862 108.14 -267.904 -283.417 -267.904 212.927 GPRESSURE: 47700 -208.695 -15.4858 -156.032 -126.432 184.098 -432.466 -401.365 -200.8 295.054 PRESSAVG: 47700 14.2974 -76.9656 -102.113 -76.9656 -63.2802 -212.008 -102.113 -212.008 28.6103 GPRESSAVG: 47700 15.8495 -66.8316 -98.4003 -80.7771 -63.0517 -215.39 -110.155 -208.77 28.6882 ENERGY: 47700 50.6515 135.9260 317.3342 0.0000 -32185.3618 3179.1659 0.0000 0.0000 5580.3157 -22921.9684 301.2705 -28502.2841 -22908.5658 297.4475 41.1680 90.1524 91689.4978 -6.7908 -6.1713 WRITING COORDINATES TO DCD FILE AT STEP 47750 PRESSURE: 47800 -61.8477 377.523 -164.95 377.523 160.48 -632.015 -164.95 -632.015 -531.636 GPRESSURE: 47800 -97.2743 196.099 -116.801 422.141 197.794 -669.754 -302.14 -517.878 -449.139 PRESSAVG: 47800 57.5939 131.752 -52.8364 131.752 1.65751 -64.0386 -52.8364 -64.0386 -24.1499 GPRESSAVG: 47800 56.932 126.541 -48.7062 136.418 4.12618 -49.1248 -50.2311 -71.2186 -24.5885 ENERGY: 47800 60.4618 138.6441 317.8289 0.0000 -32031.6743 3111.0807 0.0000 0.0000 5531.1933 -22872.4655 298.6185 -28403.6588 -22863.7595 299.5909 -144.3347 -116.2063 91591.6176 11.7005 12.1565 PRESSURE: 47900 342.01 181.402 149.918 181.402 555.312 -280.766 149.918 -280.766 409.161 GPRESSURE: 47900 318.388 167.523 35.1881 118.815 537.3 -303.163 83.2119 -239.039 482.169 PRESSAVG: 47900 -81.4526 58.8324 -87.906 58.8324 43.7508 -20.9952 -87.906 -20.9952 13.0242 GPRESSAVG: 47900 -78.4357 67.1975 -84.5129 51.3774 41.7202 -22.7776 -95.996 -17.2306 11.8684 ENERGY: 47900 58.8046 127.8784 322.8594 0.0000 -32193.5226 3251.4437 0.0000 0.0000 5525.9655 -22906.5711 298.3363 -28432.5365 -22895.8330 299.2346 435.4945 445.9525 91211.0321 -8.2259 -8.2824 PRESSURE: 48000 -328.102 479.155 67.7045 479.155 -573.023 381.892 67.7045 381.892 -240.413 GPRESSURE: 48000 -222.982 434.333 152.53 440.484 -588.136 298.204 -58.6034 259.98 -216.821 PRESSAVG: 48000 -16.5433 94.0449 -49.4093 94.0449 -78.3598 85.663 -49.4093 85.663 132.393 GPRESSAVG: 48000 -20.3338 84.2957 -47.1478 97.7637 -81.1389 83.1853 -45.4158 86.595 133.711 TIMING: 48000 CPU: 9276.88, 0.200613/step Wall: 12507.8, 0.250858/step, 31.5663 hours remaining, 24.727432 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: 48000 56.3331 143.7973 314.2889 0.0000 -32094.5548 3029.1044 0.0000 0.0000 5601.4100 -22949.6212 302.4094 -28551.0312 -22933.0299 298.1066 -380.5126 -342.6462 91598.6820 12.4966 10.7462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 48000 WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48100 131.35 90.2736 -175.033 90.2736 533.305 13.9893 -175.033 13.9893 -13.0063 GPRESSURE: 48100 265.602 -5.10093 -353.562 -45.3308 651.089 -143.733 219.982 175.004 -144.398 PRESSAVG: 48100 -41.9043 13.3626 47.263 13.3626 17.7318 223.569 47.263 223.569 12.1723 GPRESSAVG: 48100 -38.6075 17.7265 44.1286 4.12771 26.8118 226.442 52.3981 219.217 2.12818 ENERGY: 48100 67.0049 140.6903 318.2526 0.0000 -32228.1016 3181.6805 0.0000 0.0000 5618.5800 -22901.8932 303.3363 -28520.4733 -22889.6089 297.9890 217.2165 257.4311 90850.7941 -4.0001 -3.2225 LDB: ============= START OF LOAD BALANCING ============== 12550.7 LDB: ============== END OF LOAD BALANCING =============== 12550.7 LDB: ============= START OF LOAD BALANCING ============== 12561.6 LDB: TIME 12561.6 LOAD: AVG 9.94342 MAX 10.5969 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.0385 LDB: TIME 12561.6 LOAD: AVG 9.94342 MAX 10.4298 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.0385 LDB: ============== END OF LOAD BALANCING =============== 12561.6 PRESSURE: 48200 -690.103 265.529 -101.046 265.529 445.671 -133.856 -101.046 -133.856 115.866 GPRESSURE: 48200 -640.039 273.133 -102.815 395.133 411.282 76.108 -198.684 -114.557 167.566 PRESSAVG: 48200 -209.759 -6.06325 -15.1411 -6.06325 114.312 -42.2909 -15.1411 -42.2909 -10.6827 GPRESSAVG: 48200 -206.463 -6.15408 -17.9944 -0.478621 107.2 -36.6452 -23.7298 -37.0015 -8.00446 ENERGY: 48200 65.4452 140.5139 315.1893 0.0000 -32019.3265 3115.6771 0.0000 0.0000 5562.5921 -22819.9090 300.3137 -28382.5011 -22799.6941 299.0780 -42.8557 -20.3971 91119.8892 -35.3765 -35.7559 WRITING COORDINATES TO DCD FILE AT STEP 48250 PRESSURE: 48300 187.46 -300.507 337.346 -300.507 -180.348 -239.708 337.346 -239.708 165.598 GPRESSURE: 48300 115.436 -148.157 516.428 -329.456 -169.414 -206.896 -10.3954 -26.6369 259.47 PRESSAVG: 48300 -139.595 109.326 -8.43503 109.326 206.592 121.833 -8.43503 121.833 -37.1997 GPRESSAVG: 48300 -150.312 105.318 -10.9295 110.39 212.866 125.716 -8.88611 114.867 -35.2416 ENERGY: 48300 58.4788 141.3360 322.6566 0.0000 -31931.8501 3113.1604 0.0000 0.0000 5554.7214 -22741.4969 299.8887 -28296.2183 -22733.0661 300.2055 57.5697 68.4975 91326.7773 9.9324 9.1043 PRESSURE: 48400 134.571 -506.878 114.848 -506.878 -222.656 45.6863 114.848 45.6863 -250.753 GPRESSURE: 48400 174.738 -273.023 166.296 -634.459 -193.378 14.5929 -67.1695 -42.9536 -255.205 PRESSAVG: 48400 84.205 -140.37 -43.4655 -140.37 -201.642 56.2912 -43.4655 56.2912 -61.012 GPRESSAVG: 48400 85.5515 -132.116 -29.3262 -136.861 -202.346 49.142 -46.6587 59.8417 -56.3939 ENERGY: 48400 66.0515 133.8554 317.6797 0.0000 -32083.1157 3136.7147 0.0000 0.0000 5588.4397 -22840.3747 301.7091 -28428.8144 -22826.1628 303.3225 -112.9461 -91.2818 90878.0182 -59.4832 -57.7294 PRESSURE: 48500 199.556 -28.6589 -365.813 -28.6589 41.3493 86.1276 -365.813 86.1276 499.175 GPRESSURE: 48500 327.402 28.0763 -259.927 -23.8789 -54.528 168.685 -364.909 48.6398 577.422 PRESSAVG: 48500 53.5119 -3.95464 10.3232 -3.95464 -31.4201 27.57 10.3232 27.57 5.3721 GPRESSAVG: 48500 54.2221 -20.7479 0.928626 2.89685 -27.2108 36.7484 18.5336 24.453 4.12563 ENERGY: 48500 58.5596 142.7335 322.0594 0.0000 -32001.3849 3121.2544 0.0000 0.0000 5514.2000 -22842.5780 297.7011 -28356.7780 -22827.5048 300.4010 246.6933 283.4323 90344.1615 9.1546 10.3790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48600 754.806 422.195 51.8989 422.195 -61.8185 -85.2939 51.8989 -85.2939 330.537 GPRESSURE: 48600 698.121 495.021 36.5697 495.487 -63.6879 83.6921 -68.6631 85.6494 479.405 PRESSAVG: 48600 190.429 135.196 -34.0305 135.196 -149.309 86.6716 -34.0305 86.6716 -91.4691 GPRESSAVG: 48600 190.642 145.43 -32.366 125.301 -149.901 89.0144 -41.3707 92.7809 -86.0125 ENERGY: 48600 59.9430 142.0080 323.0861 0.0000 -32226.9581 3241.2786 0.0000 0.0000 5532.3318 -22928.3107 298.6800 -28460.6425 -22910.9943 300.0593 341.1747 371.2797 90268.5053 -16.7828 -15.0905 PRESSURE: 48700 1064.74 180.484 -9.72482 180.484 413.407 341.681 -9.72482 341.681 888.564 GPRESSURE: 48700 1223.09 234.463 99.6883 249.57 378.052 108.063 -113.755 390.397 826.454 PRESSAVG: 48700 -86.8434 51.8557 57.6097 51.8557 21.1952 49.7263 57.6097 49.7263 179.002 GPRESSAVG: 48700 -89.9711 42.9214 51.48 57.376 21.6859 45.5755 65.7148 41.1072 181.25 ENERGY: 48700 49.0912 147.8874 324.0606 0.0000 -32246.2509 3313.6126 0.0000 0.0000 5478.6408 -22932.9583 295.7813 -28411.5991 -22919.0108 298.2186 788.9021 809.1978 90483.4154 37.7847 37.6550 WRITING COORDINATES TO DCD FILE AT STEP 48750 PRESSURE: 48800 -110.834 -152.509 -498.91 -152.509 -91.8054 70.1124 -498.91 70.1124 -344.499 GPRESSURE: 48800 -170.981 -306.661 -421.453 14.1639 -24.6774 43.9662 -500.259 227.669 -235.605 PRESSAVG: 48800 -37.2529 29.2212 -42.774 29.2212 -140.116 -33.2437 -42.774 -33.2437 224.105 GPRESSAVG: 48800 -35.496 16.0928 -28.9737 27.5834 -138.925 -32.2402 -55.8288 -35.3122 221.983 ENERGY: 48800 57.2303 141.4744 318.8347 0.0000 -32072.1644 3079.7927 0.0000 0.0000 5632.3116 -22842.5208 304.0777 -28474.8324 -22836.5116 300.4045 -182.3794 -143.7545 91291.0859 15.5788 15.8543 PRESSURE: 48900 -67.0331 37.0671 -179.801 37.0671 16.0708 190.695 -179.801 190.695 -450.313 GPRESSURE: 48900 -16.4307 -124.284 -82.9515 32.7735 132.894 2.483 -331.225 58.9971 -492.909 PRESSAVG: 48900 30.6814 -79.7005 55.6961 -79.7005 -41.2195 89.9637 55.6961 89.9637 33.579 GPRESSAVG: 48900 36.4213 -66.9965 44.8198 -76.1487 -43.4823 96.0195 69.4886 84.4654 28.1453 ENERGY: 48900 58.9954 133.4072 318.0501 0.0000 -31941.8984 3090.5937 0.0000 0.0000 5541.4273 -22799.4248 299.1710 -28340.8521 -22781.5559 299.6300 -167.0919 -125.4821 91995.2837 7.6803 7.0281 PRESSURE: 49000 -32.7341 -60.2971 -112.681 -60.2971 55.5246 -64.7434 -112.681 -64.7434 293.511 GPRESSURE: 49000 64.7707 -75.6383 -85.4027 91.016 -90.3068 -102.408 -89.8459 -47.2142 440.633 PRESSAVG: 49000 -108.424 58.5924 -64.838 58.5924 -52.7923 -38.7513 -64.838 -38.7513 219.466 GPRESSAVG: 49000 -112.016 66.6912 -73.9218 44.6777 -50.0801 -42.9198 -61.2477 -23.3361 223.033 TIMING: 49000 CPU: 9466.58, 0.189696/step Wall: 12728.3, 0.220473/step, 27.6816 hours remaining, 24.613632 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: 49000 51.2835 126.9935 323.3966 0.0000 -32232.8771 3206.5450 0.0000 0.0000 5650.0924 -22874.5661 305.0376 -28524.6584 -22865.4097 300.2429 105.4338 138.3655 91818.3069 19.4167 20.3123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 49000 WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49100 149.38 374.835 141.281 374.835 -278.103 -65.5147 141.281 -65.5147 474.406 GPRESSURE: 49100 138.647 121.865 220.98 416.121 -244.203 14.9497 106.983 -318.68 531.691 PRESSAVG: 49100 64.8373 -29.6166 -73.8945 -29.6166 -99.1011 87.3828 -73.8945 87.3828 -11.3591 GPRESSAVG: 49100 65.0867 -33.1091 -61.6419 -23.2888 -98.5036 91.9507 -86.4339 82.4105 -13.0518 ENERGY: 49100 56.8171 123.8758 321.2845 0.0000 -32117.6430 3195.2653 0.0000 0.0000 5581.0006 -22839.3997 301.3075 -28420.4003 -22830.5238 299.7258 115.2278 142.0448 91752.6862 -15.2076 -15.4896 PRESSURE: 49200 364.877 304.71 -98.2496 304.71 -381.491 -134.425 -98.2496 -134.425 65.0354 GPRESSURE: 49200 280.382 237.349 -160.27 249.013 -209.54 -256.368 -89.54 -1.49273 82.465 PRESSAVG: 49200 -170.402 -55.0356 -122.142 -55.0356 -38.3166 13.9906 -122.142 13.9906 194.704 GPRESSAVG: 49200 -178.162 -58.5861 -128.858 -57.7851 -32.2138 11.2798 -126.262 13.1628 196.068 ENERGY: 49200 61.2396 131.2032 322.3222 0.0000 -32164.4127 3177.5317 0.0000 0.0000 5613.5281 -22858.5879 303.0636 -28472.1160 -22852.5027 301.3466 16.1403 51.1025 91053.0596 -4.6715 -4.7694 WRITING COORDINATES TO DCD FILE AT STEP 49250 PRESSURE: 49300 -629.254 -427.656 101.811 -427.656 -557.887 244.754 101.811 244.754 -350.345 GPRESSURE: 49300 -612.102 -317.371 -45.0863 -316.462 -525.218 234.862 193.604 243.1 -329.617 PRESSAVG: 49300 57.1912 -35.2956 -112.709 -35.2956 -144.105 -56.5692 -112.709 -56.5692 1.83029 GPRESSAVG: 49300 61.3427 -27.6196 -107.578 -35.6891 -147.946 -66.0146 -111.263 -44.8332 -2.7403 ENERGY: 49300 60.3810 140.4046 323.9321 0.0000 -31908.0268 2961.2160 0.0000 0.0000 5528.1357 -22893.9573 298.4534 -28422.0931 -22874.6003 297.7946 -512.4954 -488.9791 91240.7881 -28.3612 -29.7811 PRESSURE: 49400 -123.694 317.425 423.746 317.425 -245.118 239.377 423.746 239.377 14.9419 GPRESSURE: 49400 -60.3566 635.165 443.37 216.478 -291.447 127.802 175.205 239.049 121.999 PRESSAVG: 49400 -94.752 99.8748 162.846 99.8748 20.6492 39.8623 162.846 39.8623 -0.584057 GPRESSAVG: 49400 -93.3445 97.9081 167.758 101.039 20.1176 51.467 154.05 19.5525 -0.229244 ENERGY: 49400 55.8006 130.6342 323.5974 0.0000 -32169.0664 3100.9570 0.0000 0.0000 5534.7378 -23023.3394 298.8099 -28558.0773 -23002.4173 296.8863 -117.9566 -76.6014 90825.7590 -24.8956 -24.4854 PRESSURE: 49500 -196.877 267.997 -151.432 267.997 103.154 482.426 -151.432 482.426 80.7449 GPRESSURE: 49500 -182.93 290.681 -195.105 300.52 179.833 508.748 -241.811 451.477 74.0178 PRESSAVG: 49500 -27.5916 137.701 -8.48092 137.701 -122.825 79.4973 -8.48092 79.4973 116.094 GPRESSAVG: 49500 -28.76 146.706 -11.0162 125.014 -122.54 78.6254 0.020164 90.4859 120.257 ENERGY: 49500 53.4231 122.9047 316.3338 0.0000 -32127.1902 3107.7875 0.0000 0.0000 5538.3622 -22988.3791 299.0055 -28526.7412 -22976.2692 299.1570 -4.3260 23.6403 90662.8219 -11.4406 -10.3477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49600 152.918 -4.98803 190.969 -4.98803 -303.38 -34.8068 190.969 -34.8068 -472.849 GPRESSURE: 49600 76.1711 117.09 178.797 -68.4419 -87.6518 165.331 263.829 -244.191 -486.356 PRESSAVG: 49600 -25.461 6.10664 33.8104 6.10664 -196.259 -23.0458 33.8104 -23.0458 124.326 GPRESSAVG: 49600 -24.8085 -12.7499 27.3237 13.8621 -200.292 -25.0805 35.1552 -33.3583 127.376 ENERGY: 49600 53.8064 146.0999 318.8717 0.0000 -32176.4641 3101.1808 0.0000 0.0000 5509.9682 -23046.5370 297.4726 -28556.5052 -23029.3410 297.2509 -207.7704 -165.9454 90491.1859 -32.4649 -32.5751 PRESSURE: 49700 551.177 -55.4097 -21.4335 -55.4097 -55.6566 164.055 -21.4335 164.055 -210.778 GPRESSURE: 49700 544.655 0.24585 24.9049 33.6914 -69.6872 157.675 -70.1331 12.0681 -113.416 PRESSAVG: 49700 212.32 -166.928 -28.8282 -166.928 -156.563 115.958 -28.8282 115.958 51.2634 GPRESSAVG: 49700 212.345 -157.129 -22.0366 -168.697 -149.467 113.354 -30.7019 117.694 40.1792 ENERGY: 49700 58.3697 130.7117 314.8686 0.0000 -32216.5439 3105.7976 0.0000 0.0000 5581.5421 -23025.2542 301.3367 -28606.7963 -23014.0573 299.6510 94.9141 120.5174 90128.9738 35.6735 34.3524 WRITING COORDINATES TO DCD FILE AT STEP 49750 PRESSURE: 49800 -277.445 -21.1393 216.53 -21.1393 -191.515 323.818 216.53 323.818 -54.7923 GPRESSURE: 49800 -379.452 66.2123 117.173 201.775 -68.8669 107.765 241.816 462.116 40.8613 PRESSAVG: 49800 -218.989 -147.624 54.2033 -147.624 8.39466 33.5119 54.2033 33.5119 178.48 GPRESSAVG: 49800 -217.067 -148.543 49.9494 -150.582 9.67228 46.7021 69.6741 37.5475 175.095 ENERGY: 49800 75.1966 130.0256 323.2868 0.0000 -32150.6105 3103.5529 0.0000 0.0000 5516.1319 -23002.4165 297.8054 -28518.5485 -22987.6847 295.9979 -174.5842 -135.8190 90553.8941 -10.7047 -10.7664 PRESSURE: 49900 -324.22 -67.5565 385.573 -67.5565 -74.4156 -46.0836 385.573 -46.0836 126.194 GPRESSURE: 49900 -244.228 -10.6392 261.906 -132.002 -79.9564 -285.134 568.647 59.449 148.454 PRESSAVG: 49900 68.3474 -54.8724 86.3402 -54.8724 -155.46 -63.7792 86.3402 -63.7792 18.1848 GPRESSAVG: 49900 67.8695 -47.8682 77.5825 -56.2787 -160.529 -64.5994 80.4035 -73.0971 24.2113 ENERGY: 49900 58.1023 152.7336 323.8857 0.0000 -32107.6607 3094.5749 0.0000 0.0000 5505.2556 -22973.1087 297.2182 -28478.3642 -22965.1586 296.9982 -90.8137 -58.5767 90796.3527 -22.9760 -22.8162 PRESSURE: 50000 112.171 -66.4526 -233.053 -66.4526 -932.147 -15.8355 -233.053 -15.8355 75.7955 GPRESSURE: 50000 -7.93896 32.1616 -103.849 -214.628 -772.349 -72.5779 -355.551 30.5261 98.2387 PRESSAVG: 50000 148.427 -100.806 15.7052 -100.806 -23.6495 -91.2854 15.7052 -91.2854 -116.738 GPRESSAVG: 50000 144.998 -105.894 14.6995 -105.716 -20.098 -107.879 14.4239 -80.6155 -119.41 TIMING: 50000 CPU: 9645.6, 0.179027/step Wall: 12973, 0.244638/step, 30.6477 hours remaining, 24.613693 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: 50000 73.1769 137.3726 320.0114 0.0000 -32218.0236 3117.4772 0.0000 0.0000 5565.2028 -23004.7829 300.4546 -28569.9856 -22989.4544 301.6950 -248.0601 -227.3497 90616.1985 2.6799 1.8299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 50000 WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50100 833.41 -190.997 189.193 -190.997 228.139 200.565 189.193 200.565 -63.5953 GPRESSURE: 50100 934.026 -53.1618 121.204 -173.084 226.218 -27.1206 112.891 215.013 -23.4879 PRESSAVG: 50100 13.9715 203.353 -70.0971 203.353 -112.723 -49.3815 -70.0971 -49.3815 118.805 GPRESSAVG: 50100 16.8403 204.813 -49.5493 214.154 -119.132 -45.2038 -72.9288 -55.153 121.895 ENERGY: 50100 74.4264 126.4211 321.7987 0.0000 -32337.5803 3285.6864 0.0000 0.0000 5593.3564 -22935.8913 301.9746 -28529.2477 -22920.7905 297.5287 332.6513 378.9188 90630.7965 6.6844 6.5342 LDB: ============= START OF LOAD BALANCING ============== 13007.8 LDB: ============== END OF LOAD BALANCING =============== 13007.8 LDB: ============= START OF LOAD BALANCING ============== 13017.6 LDB: TIME 13017.6 LOAD: AVG 8.80183 MAX 8.9994 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.95978 LDB: TIME 13017.6 LOAD: AVG 8.80183 MAX 8.9994 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.95978 LDB: ============== END OF LOAD BALANCING =============== 13017.6 PRESSURE: 50200 49.2442 214.47 143.271 214.47 410.685 17.4641 143.271 17.4641 -331.934 GPRESSURE: 50200 -2.41538 393.155 253.082 156.508 382.264 32.9907 95.0866 89.6656 -170.182 PRESSAVG: 50200 0.298649 12.3525 3.37395 12.3525 -187.064 88.7403 3.37395 88.7403 267.419 GPRESSAVG: 50200 -4.92461 14.2455 1.43694 12.0387 -183.236 94.2074 -7.97781 88.1815 264.835 ENERGY: 50200 55.1373 131.3842 328.0144 0.0000 -32171.4427 3180.0412 0.0000 0.0000 5569.8900 -22906.9756 300.7077 -28476.8656 -22888.3462 298.6779 42.6652 69.8889 91249.0848 26.8846 25.5582 WRITING COORDINATES TO DCD FILE AT STEP 50250 PRESSURE: 50300 -71.084 -64.8764 30.978 -64.8764 -20.1988 -115.823 30.978 -115.823 -207.153 GPRESSURE: 50300 -71.9999 -128.914 -72.3828 -142.454 58.9268 -27.1583 118.396 -55.2849 -216.633 PRESSAVG: 50300 40.7718 54.6774 -86.082 54.6774 -25.9518 78.8078 -86.082 78.8078 30.7281 GPRESSAVG: 50300 46.6942 51.1003 -94.813 58.3068 -29.7595 83.9558 -74.4044 81.6934 31.3809 ENERGY: 50300 60.3364 143.9298 325.9983 0.0000 -32092.9027 3091.5811 0.0000 0.0000 5557.5300 -22913.5272 300.0404 -28471.0572 -22901.6618 297.7210 -99.4786 -76.5688 91023.9694 15.1827 16.1052 PRESSURE: 50400 226.538 -213.373 98.4224 -213.373 -3.21479 177.814 98.4224 177.814 -570.921 GPRESSURE: 50400 144.866 -177.428 226.248 -157.387 15.8586 396.014 133.698 99.6593 -386.354 PRESSAVG: 50400 -126.772 -62.4616 -71.3961 -62.4616 247.838 8.08135 -71.3961 8.08135 -152.809 GPRESSAVG: 50400 -125.437 -59.4858 -64.5063 -72.2291 252.706 -12.0098 -88.3514 7.97961 -153.609 ENERGY: 50400 54.8199 121.4188 316.3800 0.0000 -32151.8493 3096.0404 0.0000 0.0000 5592.4049 -22970.7853 301.9232 -28563.1902 -22952.7531 300.7950 -115.8657 -75.2095 90520.3891 -10.5811 -8.7800 PRESSURE: 50500 -51.3434 217.627 -233.482 217.627 -61.4722 3.12316 -233.482 3.12316 -498.163 GPRESSURE: 50500 -60.0682 278.071 -139.296 120.904 -19.8963 -199.244 -355.205 19.3577 -381.059 PRESSAVG: 50500 -5.70494 -141.423 30.1122 -141.423 54.5638 36.9341 30.1122 36.9341 -82.1035 GPRESSAVG: 50500 -6.82759 -140.051 34.459 -140.596 49.0714 41.8114 35.0473 33.3501 -73.2258 ENERGY: 50500 57.3505 123.3196 322.2748 0.0000 -32090.0982 3058.0826 0.0000 0.0000 5512.9018 -23016.1689 297.6310 -28529.0708 -23003.2859 299.6999 -203.6596 -153.6745 90878.3692 -11.0815 -10.3273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50600 -244.311 -253.244 -210.672 -253.244 -350.479 -25.6764 -210.672 -25.6764 582.972 GPRESSURE: 50600 -233.853 -355.315 -186.806 -214.613 -286.98 170.848 -347.733 -117.405 570.575 PRESSAVG: 50600 -10.5172 -158.582 -67.7809 -158.582 -40.7077 111.538 -67.7809 111.538 89.7633 GPRESSAVG: 50600 -12.418 -152.39 -74.2233 -155.677 -33.9039 117.602 -64.592 118.748 84.2639 ENERGY: 50600 67.6153 132.5520 324.5583 0.0000 -32206.8002 3175.6496 0.0000 0.0000 5580.2382 -22926.1868 301.2663 -28506.4250 -22911.8583 298.4448 -3.9394 16.5806 91353.8742 12.8462 12.6473 PRESSURE: 50700 -196.189 -37.2897 54.581 -37.2897 -115.046 -89.6544 54.581 -89.6544 -483.374 GPRESSURE: 50700 -167.029 -28.1499 44.323 -116.261 -26.398 37.4003 112.713 -192.21 -520.444 PRESSAVG: 50700 -113.087 -86.4607 -16.4606 -86.4607 79.0956 77.2518 -16.4606 77.2518 71.9837 GPRESSAVG: 50700 -112.135 -97.0524 -20.3632 -92.3924 75.448 79.3852 -14.3535 71.7475 74.4062 ENERGY: 50700 67.0660 133.5694 324.5910 0.0000 -32089.2780 3100.2420 0.0000 0.0000 5491.5263 -22972.2833 296.4770 -28463.8096 -22956.3385 299.9068 -264.8694 -237.9570 91758.1618 12.6640 12.5731 WRITING COORDINATES TO DCD FILE AT STEP 50750 PRESSURE: 50800 72.5402 -342.427 2.85036 -342.427 -503.306 301.221 2.85036 301.221 119.158 GPRESSURE: 50800 161.65 -486.014 130.824 -247.817 -334.878 372.286 -100.646 198.705 9.22473 PRESSAVG: 50800 -122.023 -98.9094 92.7342 -98.9094 37.8733 4.92334 92.7342 4.92334 96.8707 GPRESSAVG: 50800 -122.886 -98.7669 100.26 -90.0699 36.2044 14.8052 103.63 1.46886 101.169 ENERGY: 50800 66.0103 137.5539 322.0062 0.0000 -32097.8857 3166.3205 0.0000 0.0000 5475.6703 -22930.3244 295.6209 -28405.9947 -22919.4082 297.0866 -103.8692 -54.6678 91232.8666 4.2404 4.8291 PRESSURE: 50900 207.94 -189.944 -158.802 -189.944 -85.6054 186.451 -158.802 186.451 117.61 GPRESSURE: 50900 249.965 -155.359 -53.1661 -128.193 -84.3508 152.079 -35.1564 336.663 209.129 PRESSAVG: 50900 10.1597 72.8083 -16.7264 72.8083 -19.046 -28.1745 -16.7264 -28.1745 48.8776 GPRESSAVG: 50900 17.2388 74.4643 -22.4552 64.6889 -20.7309 -38.6219 -19.7436 -25.8288 44.1137 ENERGY: 50900 70.0250 145.8642 318.9655 0.0000 -32045.8072 3168.7473 0.0000 0.0000 5470.0546 -22872.1506 295.3177 -28342.2052 -22857.6104 298.7719 79.9815 124.9146 91369.3437 13.3304 13.5406 PRESSURE: 51000 225.756 -125.74 403.04 -125.74 -50.5853 64.324 403.04 64.324 597.728 GPRESSURE: 51000 265.274 -76.0951 403.782 -181.212 -32.5405 -46.318 288.947 9.11041 682.675 PRESSAVG: 51000 -32.5677 -111.336 46.8501 -111.336 95.5064 -3.58126 46.8501 -3.58126 -59.0908 GPRESSAVG: 51000 -33.7034 -110.768 41.2031 -107.816 92.696 -2.74391 50.1051 -8.70548 -52.5316 TIMING: 51000 CPU: 9828.47, 0.182867/step Wall: 13221.5, 0.248519/step, 31.0649 hours remaining, 24.737198 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: 51000 66.7540 139.5315 315.1286 0.0000 -32136.1109 3220.3660 0.0000 0.0000 5609.4595 -22784.8713 302.8439 -28394.3308 -22777.1066 300.5224 257.6327 305.1363 91401.3180 1.2826 2.1537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 51000 WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51100 -451.918 188.255 52.4703 188.255 299.072 97.4044 52.4703 97.4044 -178.875 GPRESSURE: 51100 -573.385 177.118 -141.903 230.098 292.602 246.72 371.292 6.05044 32.3427 PRESSAVG: 51100 -9.42154 -36.0688 7.83739 -36.0688 -50.5135 -7.6619 7.83739 -7.6619 74.1926 GPRESSAVG: 51100 -12.1332 -32.5866 15.5717 -37.4087 -44.1515 -1.41725 6.87908 -20.264 68.7619 ENERGY: 51100 76.3610 118.9571 317.1008 0.0000 -32067.1841 3181.2504 0.0000 0.0000 5607.9379 -22765.5768 302.7618 -28373.5147 -22741.9589 302.6928 -110.5737 -82.8136 91537.2317 4.7525 4.1591 PRESSURE: 51200 178.384 -44.1018 426.801 -44.1018 223.614 -138.148 426.801 -138.148 535.419 GPRESSURE: 51200 238.337 -20.5685 248.648 -256.962 145.952 56.9182 435.195 -127.491 644.128 PRESSAVG: 51200 -92.1389 1.20554 137.794 1.20554 -94.647 27.1286 137.794 27.1286 125.419 GPRESSAVG: 51200 -87.8846 -7.74336 143.574 4.76872 -95.0978 36.2186 135.854 28.5938 127.033 ENERGY: 51200 60.8124 131.6631 318.7095 0.0000 -31968.5814 3152.4554 0.0000 0.0000 5566.3908 -22738.5502 300.5188 -28304.9410 -22729.4897 300.4267 312.4722 342.8057 91655.8142 -20.4556 -18.6498 WRITING COORDINATES TO DCD FILE AT STEP 51250 PRESSURE: 51300 -43.0504 220.041 -12.2561 220.041 663.877 -302.45 -12.2561 -302.45 98.5551 GPRESSURE: 51300 117.122 242.037 14.7593 273.318 586.043 -128.88 -77.3529 -369.455 102.257 PRESSAVG: 51300 101.724 66.4592 231.659 66.4592 -74.3004 -85.194 231.659 -85.194 -45.0999 GPRESSAVG: 51300 95.2823 77.9071 224.929 64.4892 -73.2246 -84.7267 226.966 -79.2269 -40.5175 ENERGY: 51300 56.6682 152.5722 322.8840 0.0000 -31953.1683 3198.6276 0.0000 0.0000 5478.1225 -22744.2938 295.7533 -28222.4162 -22733.6362 302.4325 239.7939 268.4742 91542.9935 -5.8921 -6.1533 PRESSURE: 51400 -312.296 186.205 -293.614 186.205 -546.855 181.772 -293.614 181.772 -313.37 GPRESSURE: 51400 -287.365 257.017 -232.985 238.916 -482.581 166.425 -381.696 159.503 -296.364 PRESSAVG: 51400 75.5862 2.95708 157.055 2.95708 -100.66 47.1348 157.055 47.1348 78.8509 GPRESSAVG: 51400 74.3822 1.55636 162.627 6.5772 -102.754 43.3013 153.129 40.4293 81.0712 ENERGY: 51400 72.1567 147.7655 319.2471 0.0000 -31881.6722 3007.3358 0.0000 0.0000 5549.9153 -22785.2519 299.6293 -28335.1672 -22777.6343 302.7915 -390.8406 -355.4366 91099.4648 17.9257 17.5663 PRESSURE: 51500 -249.435 -132.657 8.86641 -132.657 -704.858 157.113 8.86641 157.113 -63.3147 GPRESSURE: 51500 -332.657 -62.2271 -32.8352 -187.625 -646.236 -55.4115 104.893 77.4682 80.1763 PRESSAVG: 51500 118 -115.218 54.3674 -115.218 70.1446 -85.9258 54.3674 -85.9258 -63.1435 GPRESSAVG: 51500 116.43 -112.315 49.4235 -123.669 68.6418 -86.7844 57.1767 -84.1102 -60.474 ENERGY: 51500 56.7769 139.9346 320.7030 0.0000 -31872.3057 3018.3623 0.0000 0.0000 5537.5132 -22799.0157 298.9597 -28336.5289 -22788.9953 301.8867 -339.2027 -299.5721 91329.0771 41.6669 41.5326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51600 -117.182 -374.35 198.276 -374.35 -528.917 -352.74 198.276 -352.74 -418.029 GPRESSURE: 51600 -170.537 -377.11 -41.3396 -385.478 -525.517 -471.707 333.632 -106.535 -249.588 PRESSAVG: 51600 -15.9622 56.9845 44.3792 56.9845 -90.8374 -56.9102 44.3792 -56.9102 22.4751 GPRESSAVG: 51600 -18.6244 56.8543 57.0337 65.2627 -89.6975 -54.5126 45.425 -49.475 23.0225 ENERGY: 51600 52.8996 137.0130 320.9363 0.0000 -31715.6639 2954.3104 0.0000 0.0000 5558.3546 -22692.1500 300.0849 -28250.5046 -22681.0424 301.7927 -354.7093 -315.2139 91356.7571 -28.1082 -28.4331 PRESSURE: 51700 163.011 -247.009 -180.007 -247.009 42.2943 260.041 -180.007 260.041 -328.158 GPRESSURE: 51700 154.103 -161.676 44.9956 -268.299 173.179 132.302 -111.506 365.635 -408.785 PRESSAVG: 51700 101.73 -25.4787 39.8651 -25.4787 -191.612 55.5434 39.8651 55.5434 61.9326 GPRESSAVG: 51700 101.775 -26.7063 25.4249 -34.2917 -190.098 48.6949 46.277 58.5552 62.582 ENERGY: 51700 57.9468 132.0501 316.5338 0.0000 -31881.8520 3053.9349 0.0000 0.0000 5556.6603 -22764.7260 299.9934 -28321.3864 -22749.2025 301.3869 -40.9509 -27.1676 91155.6302 -9.3166 -8.5802 WRITING COORDINATES TO DCD FILE AT STEP 51750 PRESSURE: 51800 459.418 -116.785 148.092 -116.785 1024.4 153.606 148.092 153.606 -578.171 GPRESSURE: 51800 408.334 -188.034 275.785 108.307 1184.81 86.6102 28.6485 211.79 -527.466 PRESSAVG: 51800 -24.2672 -130.45 -118.086 -130.45 93.609 52.9478 -118.086 52.9478 -14.3712 GPRESSAVG: 51800 -12.7829 -142.365 -120.738 -120.286 87.674 62.6219 -117.59 55.5407 -17.3799 ENERGY: 51800 49.2179 138.4061 316.0467 0.0000 -32109.6028 3180.7817 0.0000 0.0000 5642.7161 -22782.4343 304.6394 -28425.1503 -22772.9213 301.2251 301.8814 355.2271 90841.0464 18.3236 19.1704 PRESSURE: 51900 -340.018 153.454 78.0523 153.454 -618.649 49.3329 78.0523 49.3329 -57.4775 GPRESSURE: 51900 -175.043 85.1393 -153.441 50.6485 -628.967 61.3543 119.522 49.772 -104.708 PRESSAVG: 51900 -70.7841 3.66193 -79.1046 3.66193 227.237 -3.34892 -79.1046 -3.34892 -171.899 GPRESSAVG: 51900 -76.8231 21.3642 -61.1079 -1.53795 230.971 -10.0853 -94.0338 -8.75984 -167.622 ENERGY: 51900 68.7267 132.7027 320.4275 0.0000 -32027.7096 3042.2034 0.0000 0.0000 5735.7679 -22727.8813 309.6631 -28463.6493 -22715.0001 301.4680 -338.7150 -302.9057 91368.9742 -5.1485 -4.4912 PRESSURE: 52000 -64.5016 95.1428 -26.867 95.1428 -275.962 99.6984 -26.867 99.6984 278.133 GPRESSURE: 52000 -15.5679 132.162 7.51621 82.7488 -225.042 39.6357 -240.073 154.096 271.257 PRESSAVG: 52000 195.745 -12.7793 22.461 -12.7793 -229.69 -25.7056 22.461 -25.7056 25.4545 GPRESSAVG: 52000 185.031 -13.8086 18.9142 -9.67709 -224.424 -27.7087 27.9084 -33.0985 27.491 TIMING: 52000 CPU: 10016.1, 0.187668/step Wall: 13448.8, 0.227351/step, 28.3557 hours remaining, 24.471725 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: 52000 55.4966 121.2674 319.2930 0.0000 -32060.6252 3113.7049 0.0000 0.0000 5738.7519 -22712.1115 309.8242 -28450.8634 -22699.6240 304.5704 -20.7769 10.2158 91220.3336 -2.8301 -3.9675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 52000 WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52100 245.449 -115.749 117.675 -115.749 -148.136 -157.99 117.675 -157.99 85.0633 GPRESSURE: 52100 353.282 -107.054 -165.952 -204.482 -239.577 -179.143 182.183 -241.464 170.929 PRESSAVG: 52100 32.392 4.98696 -82.3816 4.98696 -72.2935 -23.501 -82.3816 -23.501 34.3072 GPRESSAVG: 52100 38.1787 -4.68161 -90.4198 0.0279666 -80.8025 -13.6148 -67.4095 -29.4245 35.2486 ENERGY: 52100 61.0595 141.7318 314.2433 0.0000 -32065.8227 3142.8410 0.0000 0.0000 5572.0032 -22833.9439 300.8218 -28405.9471 -22820.8918 302.8810 60.7922 94.8781 91323.5951 -1.8648 -2.4584 LDB: ============= START OF LOAD BALANCING ============== 13490.9 LDB: ============== END OF LOAD BALANCING =============== 13490.9 LDB: ============= START OF LOAD BALANCING ============== 13502.2 LDB: TIME 13502.2 LOAD: AVG 9.79502 MAX 11.1593 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.13673 LDB: TIME 13502.2 LOAD: AVG 9.79502 MAX 10.2161 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.13673 LDB: ============== END OF LOAD BALANCING =============== 13502.2 PRESSURE: 52200 632.437 110.359 108.727 110.359 -836.484 84.1363 108.727 84.1363 144.112 GPRESSURE: 52200 692.154 266.952 48.6595 132.066 -660.439 19.6859 311.698 233.572 16.5051 PRESSAVG: 52200 177.513 -75.7896 -114.397 -75.7896 -228.948 -95.0299 -114.397 -95.0299 133.165 GPRESSAVG: 52200 177.782 -88.3121 -100.171 -64.7451 -228.988 -105.866 -131.709 -84.5497 131.396 ENERGY: 52200 62.0733 142.6269 314.7492 0.0000 -32077.5294 3116.9064 0.0000 0.0000 5675.1808 -22765.9927 306.3921 -28441.1736 -22750.0708 303.4023 -19.9783 16.0736 90984.6790 27.2432 26.7300 WRITING COORDINATES TO DCD FILE AT STEP 52250 PRESSURE: 52300 -234.662 -150.972 -136.576 -150.972 -328.685 -240.586 -136.576 -240.586 276.455 GPRESSURE: 52300 -169.831 109.852 -176.237 -200.301 -372.543 -146.676 -129.575 -275.476 366.859 PRESSAVG: 52300 -43.3305 145.628 24.8488 145.628 -72.834 -7.19441 24.8488 -7.19441 47.5399 GPRESSAVG: 52300 -47.8699 148.131 28.1909 138.06 -70.1656 4.12046 34.8919 -4.28971 46.7012 ENERGY: 52300 69.5685 139.0848 313.3245 0.0000 -32080.7700 3130.9715 0.0000 0.0000 5610.4390 -22817.3817 302.8968 -28427.8207 -22808.4124 303.2864 -95.6307 -58.5050 90910.4490 -22.8748 -23.7781 PRESSURE: 52400 -318.03 -226.656 221.018 -226.656 28.2436 -1.00013 221.018 -1.00013 406.75 GPRESSURE: 52400 -217.618 -76.2748 220.537 -392.724 -41.6275 79.1973 94.5577 77.0412 493.058 PRESSAVG: 52400 191.567 66.7928 -51.5502 66.7928 -98.5155 -30.6846 -51.5502 -30.6846 -44.6644 GPRESSAVG: 52400 191.258 71.9478 -48.8245 61.3172 -105.773 -35.9984 -55.0479 -27.7848 -40.134 ENERGY: 52400 70.5520 134.4504 313.8871 0.0000 -32081.0491 3175.6069 0.0000 0.0000 5665.1049 -22721.4479 305.8481 -28386.5527 -22713.6741 302.0868 38.9878 77.9375 91080.4364 16.1291 15.1173 PRESSURE: 52500 64.7272 -29.1114 8.11339 -29.1114 -38.9029 -34.7273 8.11339 -34.7273 -143.245 GPRESSURE: 52500 94.7676 -131.307 -339.412 -258.493 -95.1559 41.3725 171.494 -56.776 -24.478 PRESSAVG: 52500 -32.1635 -77.6325 -62.8712 -77.6325 -6.43211 105.003 -62.8712 105.003 31.4816 GPRESSAVG: 52500 -35.9559 -76.1282 -68.6741 -77.2624 7.5428 100.246 -67.513 102.871 25.7696 ENERGY: 52500 65.9004 147.1537 317.5471 0.0000 -31897.7708 3098.5214 0.0000 0.0000 5634.7012 -22633.9470 304.2067 -28268.6482 -22621.8689 304.7916 -39.1403 -8.2888 91219.3745 -2.3714 -0.8812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52600 -76.0098 -166.973 -215.887 -166.973 73.0573 -208.631 -215.887 -208.631 333.105 GPRESSURE: 52600 7.82217 -77.6408 -365.892 -316.931 144.63 -142.567 46.5992 -309.764 309.823 PRESSAVG: 52600 -90.1468 -100.878 -5.04684 -100.878 100.761 -46.8463 -5.04684 -46.8463 -16.3862 GPRESSAVG: 52600 -85.0035 -109.498 -7.36776 -104.148 94.723 -44.0685 -10.3998 -44.0338 -14.9353 ENERGY: 52600 57.6369 149.5804 316.5270 0.0000 -31963.3052 3142.0162 0.0000 0.0000 5640.4643 -22657.0803 304.5178 -28297.5446 -22643.3538 304.5121 110.0508 154.0916 91173.9762 -1.9240 -1.7386 PRESSURE: 52700 77.5458 -205.804 -41.1841 -205.804 -873.352 222.405 -41.1841 222.405 -394.77 GPRESSURE: 52700 11.6987 -431.147 -164.534 -167.018 -712.544 85.5168 -66.6535 312.521 -337.977 PRESSAVG: 52700 1.64908 -65.3085 -139.408 -65.3085 8.92442 3.66455 -139.408 3.66455 -12.2403 GPRESSAVG: 52700 6.43233 -68.3368 -126.788 -51.4175 7.16197 3.76212 -129.619 -7.32162 -14.6106 ENERGY: 52700 58.0909 142.3987 310.7828 0.0000 -31738.8768 2990.7082 0.0000 0.0000 5626.0350 -22610.8612 303.7388 -28236.8962 -22591.4844 303.1032 -396.8587 -346.2744 92285.4218 -0.5556 -0.3388 WRITING COORDINATES TO DCD FILE AT STEP 52750 PRESSURE: 52800 10.7018 -116.19 -54.2887 -116.19 2.20488 -312.536 -54.2887 -312.536 75.741 GPRESSURE: 52800 71.219 -40.4332 186.248 47.6295 -14.503 -480.316 -93.4029 -251.022 96.3752 PRESSAVG: 52800 -10.9046 -3.49672 -85.5953 -3.49672 -5.79322 -81.9944 -85.5953 -81.9944 31.4205 GPRESSAVG: 52800 -20.1123 3.48794 -92.3805 -17.4683 -1.11229 -84.6613 -81.7148 -76.6838 35.1134 ENERGY: 52800 57.5446 128.5222 315.6945 0.0000 -31914.4348 3113.4917 0.0000 0.0000 5646.3448 -22652.8369 304.8353 -28299.1817 -22635.5973 304.4580 29.5492 51.0304 91900.9474 4.9075 4.6296 PRESSURE: 52900 -296.208 54.4384 -173.632 54.4384 -454.17 -20.7328 -173.632 -20.7328 -156.735 GPRESSURE: 52900 -200.097 210.516 -193.805 -68.2593 -317.652 -86.139 -117.716 206.195 -282.613 PRESSAVG: 52900 -66.3209 115.1 24.5924 115.1 8.63345 16.3967 24.5924 16.3967 -34.4616 GPRESSAVG: 52900 -57.9451 122.273 16.9618 119.538 4.79191 26.6414 30.7615 21.1771 -35.7789 ENERGY: 52900 69.5431 132.1802 315.8296 0.0000 -31926.7932 3081.3899 0.0000 0.0000 5660.9067 -22666.9437 305.6215 -28327.8504 -22648.7480 303.4898 -302.3712 -266.7875 92107.7548 -30.7164 -29.6440 PRESSURE: 53000 -500.135 -100.054 87.4343 -100.054 -228.618 -330.328 87.4343 -330.328 -80.0024 GPRESSURE: 53000 -419.97 -158.125 59.9753 38.309 -266.044 -198.668 39.9058 -360.287 -27.9503 PRESSAVG: 53000 -13.9139 112.964 52.1044 112.964 109.351 13.2299 52.1044 13.2299 -23.252 GPRESSAVG: 53000 -13.618 101.24 60.9623 123.379 108.035 9.86662 44.3945 9.38047 -22.7678 TIMING: 53000 CPU: 10201.6, 0.185492/step Wall: 13683.5, 0.234693/step, 29.2063 hours remaining, 23.751663 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: 53000 66.9344 152.0454 315.5473 0.0000 -31825.7687 3025.7160 0.0000 0.0000 5633.1512 -22632.3744 304.1230 -28265.5256 -22623.7661 306.0941 -269.5850 -237.9881 92017.7013 24.0617 23.8832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 53000 WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53100 -102.033 -152.395 157.824 -152.395 -326.563 11.8528 157.824 11.8528 -145.834 GPRESSURE: 53100 -17.0442 -341.572 18.6732 -15.1433 -248.467 115.763 187.319 -92.7926 -216.866 PRESSAVG: 53100 55.7672 55.4407 110.655 55.4407 -98.702 -102.891 110.655 -102.891 111.2 GPRESSAVG: 53100 55.4328 70.4177 122.691 43.0726 -96.8992 -111.137 105.995 -95.5801 114.947 ENERGY: 53100 55.4361 144.6643 318.3305 0.0000 -31795.6330 3020.8487 0.0000 0.0000 5580.9409 -22675.4126 301.3043 -28256.3536 -22657.0665 304.1647 -191.4767 -160.7927 91731.1106 22.7551 24.4935 PRESSURE: 53200 -434.306 -183.366 77.8996 -183.366 -492.414 48.0451 77.8996 48.0451 159.117 GPRESSURE: 53200 -281.297 -278.627 18.7236 -96.1703 -449.26 -73.0227 178.79 309.719 70.8901 PRESSAVG: 53200 69.484 -12.4021 140.214 -12.4021 -376.363 4.27092 140.214 4.27092 265.476 GPRESSAVG: 53200 70.797 -19.9916 125.157 -8.6778 -371.426 15.7033 146.963 -4.11232 261.802 ENERGY: 53200 44.6186 135.7388 315.3929 0.0000 -31717.4387 2959.3663 0.0000 0.0000 5562.4801 -22699.8420 300.3076 -28262.3222 -22684.4712 302.9380 -255.8678 -219.8890 92058.7795 -13.8011 -12.9423 WRITING COORDINATES TO DCD FILE AT STEP 53250 PRESSURE: 53300 -426.464 50.6131 -151.54 50.6131 -139.077 69.1487 -151.54 69.1487 122.456 GPRESSURE: 53300 -427.194 -121.305 -214.923 284.595 -34.7119 -141.608 -98.8675 149.516 75.5898 PRESSAVG: 53300 -18.2944 -85.0222 -119.136 -85.0222 -165.164 44.8649 -119.136 44.8649 211.063 GPRESSAVG: 53300 -13.9825 -90.4688 -119.06 -70.5131 -169.287 33.5873 -124.17 43.3946 212.906 ENERGY: 53300 58.3727 146.4736 318.6977 0.0000 -31874.7790 3099.6225 0.0000 0.0000 5483.4793 -22768.1332 296.0425 -28251.6124 -22760.0684 301.8612 -147.6949 -128.7722 91981.4495 9.2014 9.8787 PRESSURE: 53400 473.019 -239.278 144.751 -239.278 -401.217 -505.661 144.751 -505.661 557.219 GPRESSURE: 53400 440.774 -332.237 136.691 -46.1005 -281.515 -519.703 79.2647 -442.257 541.65 PRESSAVG: 53400 -25.0713 58.2682 -37.222 58.2682 -245.009 -63.1806 -37.222 -63.1806 201.833 GPRESSAVG: 53400 -30.9919 51.2391 -40.419 48.4527 -242.521 -61.3384 -35.5551 -65.1933 202.502 ENERGY: 53400 53.7836 138.3677 324.9386 0.0000 -31980.5978 3174.3001 0.0000 0.0000 5588.4978 -22700.7099 301.7123 -28289.2077 -22690.1117 301.0600 209.6739 233.6363 91582.9587 -22.7491 -23.6703 PRESSURE: 53500 -266.188 146.88 131.551 146.88 -199.472 50.317 131.551 50.317 -606.051 GPRESSURE: 53500 -223.313 -37.7535 126.229 184.632 -110.577 219.531 73.4533 -28.5002 -587.298 PRESSAVG: 53500 -33.6709 23.1239 230.343 23.1239 -12.7173 145.782 230.343 145.782 89.9647 GPRESSAVG: 53500 -34.3278 33.1236 231.248 23.6462 -14.6249 142.978 227.476 150.868 89.9345 ENERGY: 53500 57.6850 130.8590 321.2427 0.0000 -31822.9394 2992.9005 0.0000 0.0000 5588.6571 -22731.5951 301.7209 -28320.2522 -22714.7726 301.8378 -357.2372 -307.0626 91452.2091 14.5255 13.6606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53600 -26.8185 154.971 -84.4481 154.971 575.28 347.265 -84.4481 347.265 -106.482 GPRESSURE: 53600 -35.0043 184.161 131.21 217.001 644.842 260.891 -164.505 399.837 -54.7515 PRESSAVG: 53600 176.306 58.0456 202.84 58.0456 -50.3043 107.619 202.84 107.619 -122.868 GPRESSAVG: 53600 180.838 61.4811 211.216 55.3262 -52.7321 115.629 198.767 105.018 -126.684 ENERGY: 53600 59.0179 134.7040 315.8735 0.0000 -32102.4171 3121.4478 0.0000 0.0000 5676.2214 -22795.1524 306.4483 -28471.3738 -22773.6427 300.4917 147.3267 185.0286 90636.8128 1.0445 0.4740 PRESSURE: 53700 -371.193 -279.336 -173.102 -279.336 -150.351 156.778 -173.102 156.778 -400.775 GPRESSURE: 53700 -359.412 -177.207 -40.871 -280.865 -139.412 -5.10116 -120.025 154.227 -383.607 PRESSAVG: 53700 -22.4004 -95.6089 28.8362 -95.6089 86.7633 -104.202 28.8362 -104.202 -129.904 GPRESSAVG: 53700 -24.5153 -88.3375 16.0205 -96.5932 88.8531 -102.153 42.8156 -112.297 -129.228 ENERGY: 53700 69.8248 133.3558 317.7653 0.0000 -31965.7634 3041.9001 0.0000 0.0000 5547.1126 -22855.8048 299.4780 -28402.9174 -22846.7957 299.6783 -307.4399 -294.1437 91298.8733 -21.8470 -21.6300 WRITING COORDINATES TO DCD FILE AT STEP 53750 PRESSURE: 53800 -261.109 114.871 258.047 114.871 -219.54 -308.92 258.047 -308.92 -795.834 GPRESSURE: 53800 -245.806 53.5789 196.439 339.805 -224.543 -248.58 338.617 -254.549 -715.119 PRESSAVG: 53800 210.463 -57.8877 82.2121 -57.8877 -159.412 79.2912 82.2121 79.2912 85.4312 GPRESSAVG: 53800 213.63 -66.6016 95.9377 -60.3283 -156.156 74.2598 68.8642 88.3942 79.9351 ENERGY: 53800 55.8398 133.1368 314.5067 0.0000 -31793.5874 2956.0491 0.0000 0.0000 5496.3538 -22837.7012 296.7376 -28334.0550 -22821.6766 299.9127 -425.4944 -395.1561 91994.3437 45.4942 45.8030 PRESSURE: 53900 -78.284 -142.789 263.347 -142.789 -376.56 142.304 263.347 142.304 -130.264 GPRESSURE: 53900 -108.288 -148.584 255.191 -158.296 -349.964 260.94 262.331 176.423 -113.616 PRESSAVG: 53900 102.478 56.5717 57.4623 56.5717 -15.7902 -62.3313 57.4623 -62.3313 -2.20423 GPRESSAVG: 53900 99.6802 56.0147 48.6881 61.5116 -13.1487 -65.5012 52.9482 -60.6049 -0.221923 ENERGY: 53900 53.1402 120.2543 313.4671 0.0000 -32052.5661 3096.6231 0.0000 0.0000 5586.9170 -22882.1645 301.6269 -28469.0814 -22872.0522 299.0583 -195.0358 -190.6226 91581.0277 28.1613 28.7698 PRESSURE: 54000 33.3487 -101.918 97.6688 -101.918 30.5894 -190.4 97.6688 -190.4 -93.7253 GPRESSURE: 54000 15.6562 -178.591 -127.936 49.1777 117.842 -308.038 184.795 -200.197 -56.3215 PRESSAVG: 54000 -9.14387 56.2576 5.45391 56.2576 -16.1481 -5.47595 5.45391 -5.47595 -50.2918 GPRESSAVG: 54000 -10.5408 54.753 3.1099 52.2415 -17.4273 0.197979 14.7203 -19.6347 -48.0278 TIMING: 54000 CPU: 10367.7, 0.166046/step Wall: 13880.1, 0.196624/step, 24.4142 hours remaining, 23.620499 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: 54000 47.5604 123.1186 317.1023 0.0000 -32228.1785 3153.6298 0.0000 0.0000 5637.7914 -22948.9759 304.3735 -28586.7673 -22936.3944 300.3576 -9.9291 25.7256 91466.1869 -25.1946 -25.3320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 54000 WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54100 -814.631 306.192 -78.1869 306.192 34.5793 -22.8386 -78.1869 -22.8386 78.7488 GPRESSURE: 54100 -660.411 252.089 -112.152 193.693 -19.3548 -220.785 21.2173 121.78 95.1435 PRESSAVG: 54100 -17.8989 -15.7798 -12.7701 -15.7798 125.018 32.6369 -12.7701 32.6369 -12.5253 GPRESSAVG: 54100 -17.075 -6.74074 -5.72642 -25.4272 124.67 22.6111 -20.2283 47.7139 -12.7473 ENERGY: 54100 63.9211 124.9134 318.0867 0.0000 -32104.7753 3086.2190 0.0000 0.0000 5528.9491 -22982.6861 298.4973 -28511.6352 -22965.0680 298.5681 -233.7678 -194.8740 91812.5481 31.5313 31.6159 LDB: ============= START OF LOAD BALANCING ============== 13908.6 LDB: ============== END OF LOAD BALANCING =============== 13908.6 LDB: ============= START OF LOAD BALANCING ============== 13918.1 LDB: TIME 13918.1 LOAD: AVG 8.10062 MAX 8.29359 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.71872 LDB: TIME 13918.1 LOAD: AVG 8.10062 MAX 8.29359 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.71872 LDB: ============== END OF LOAD BALANCING =============== 13918.1 PRESSURE: 54200 -24.7246 117.301 264.326 117.301 -273.109 -397.43 264.326 -397.43 -463.605 GPRESSURE: 54200 -148.628 159.53 330.97 -24.3174 -196.754 -264.351 83.0771 -376.23 -344.172 PRESSAVG: 54200 113.826 -32.8447 27.3627 -32.8447 -17.3436 -95.6539 27.3627 -95.6539 39.1507 GPRESSAVG: 54200 112.195 -35.1013 32.8381 -33.1123 -17.2864 -92.4195 24.3111 -94.2654 39.1598 ENERGY: 54200 53.0748 133.9612 319.8729 0.0000 -32081.4892 3029.7540 0.0000 0.0000 5525.2840 -23019.5423 298.2995 -28544.8263 -23001.6409 294.7992 -253.8127 -229.8512 90954.9094 45.2110 44.6896 WRITING COORDINATES TO DCD FILE AT STEP 54250 PRESSURE: 54300 -238.75 -208.514 95.5357 -208.514 -422.724 -309.352 95.5357 -309.352 -278.39 GPRESSURE: 54300 -324.089 -8.64844 0.137723 -140.776 -351.606 -214.714 52.1612 -304.216 -113.955 PRESSAVG: 54300 -0.859233 -15.199 111.549 -15.199 -75.2457 -121.838 111.549 -121.838 -19.4036 GPRESSAVG: 54300 -3.08815 -15.7649 105.371 -7.5755 -74.3328 -116.755 124.152 -131.998 -20.8616 ENERGY: 54300 64.1890 147.5617 320.7800 0.0000 -31988.3644 3042.6375 0.0000 0.0000 5491.2460 -22921.9503 296.4618 -28413.1963 -22903.9164 297.6359 -313.2878 -263.2167 91508.6671 -31.8362 -32.7608 PRESSURE: 54400 610.619 501.253 -188.908 501.253 832.249 64.3588 -188.908 64.3588 282.074 GPRESSURE: 54400 593.076 681.839 -184.984 421.973 790.444 144.646 -144.095 -98.4023 421.935 PRESSAVG: 54400 147.124 158.958 -4.84598 158.958 57.0665 -51.9116 -4.84598 -51.9116 -180.448 GPRESSAVG: 54400 152.929 169.79 -3.2033 151.288 55.6609 -54.3321 -12.7569 -55.3128 -179.451 ENERGY: 54400 67.4454 129.5953 324.0890 0.0000 -32261.2785 3301.9725 0.0000 0.0000 5434.8053 -23003.3711 293.4147 -28438.1764 -23002.4684 297.2159 574.9805 601.8181 90755.2596 7.9142 9.7128 PRESSURE: 54500 62.9906 -133.441 56.3082 -133.441 336.394 17.4398 56.3082 17.4398 -426.641 GPRESSURE: 54500 151.912 -200.995 36.3933 54.9773 400.695 74.9112 45.0383 -9.03476 -452.508 PRESSAVG: 54500 23.0956 -199.568 79.1506 -199.568 16.5789 122.254 79.1506 122.254 -23.7268 GPRESSAVG: 54500 23.0613 -217.757 77.4543 -189.278 14.8422 126.284 76.7027 122.487 -21.6829 ENERGY: 54500 52.4848 123.9565 320.8247 0.0000 -32110.5713 3121.8282 0.0000 0.0000 5487.2703 -23004.2068 296.2472 -28491.4771 -22985.3633 297.1918 -9.0856 33.3663 91105.2981 5.3159 5.4069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54600 -278.221 -199.138 563.259 -199.138 -49.0371 -102.068 563.259 -102.068 -471.53 GPRESSURE: 54600 -178.847 -434.948 388.637 53.79 -70.2669 -79.1847 599.706 -210.367 -484.508 PRESSAVG: 54600 45.4097 109.449 105.473 109.449 116.255 -95.0407 105.473 -95.0407 -41.9646 GPRESSAVG: 54600 43.8495 111.321 111.32 98.9092 117.897 -101.298 104.125 -82.5591 -40.1862 ENERGY: 54600 70.8492 130.4086 327.6198 0.0000 -32070.4518 3103.5474 0.0000 0.0000 5437.4867 -23000.5400 293.5595 -28438.0267 -22988.4886 296.0457 -266.2626 -244.5408 91141.2134 39.8999 40.5201 PRESSURE: 54700 53.4316 256.469 167.553 256.469 26.0897 23.8647 167.553 23.8647 1302.7 GPRESSURE: 54700 -43.7027 36.0018 205.612 286.659 89.4985 -46.3061 278.037 106.847 1430.06 PRESSAVG: 54700 -193.822 -18.3955 -71.6506 -18.3955 11.6133 87.484 -71.6506 87.484 168.124 GPRESSAVG: 54700 -194.423 -25.0708 -72.5032 -9.36388 11.5886 84.1769 -74.9184 84.352 166.334 ENERGY: 54700 58.4617 145.6266 322.4551 0.0000 -32390.1234 3321.2025 0.0000 0.0000 5558.7588 -22983.6187 300.1067 -28542.3775 -22973.8550 300.1166 460.7409 491.9506 90641.1368 -4.6952 -5.5001 WRITING COORDINATES TO DCD FILE AT STEP 54750 PRESSURE: 54800 -973.22 151.877 5.59053 151.877 -164.428 98.7212 5.59053 98.7212 90.8164 GPRESSURE: 54800 -1005.49 333.08 94.3627 146.351 -64.779 195.747 -64.5443 -68.3533 112.472 PRESSAVG: 54800 -161.547 -18.3414 203.03 -18.3414 23.3826 -1.34076 203.03 -1.34076 99.0862 GPRESSAVG: 54800 -169.546 -11.3406 210.302 -16.5125 25.4371 -13.8931 202.24 -4.26477 105.922 ENERGY: 54800 72.9006 125.3232 321.5864 0.0000 -32015.4568 3032.2734 0.0000 0.0000 5513.5246 -22949.8485 297.6646 -28463.3732 -22939.1857 299.0224 -348.9440 -319.2640 91086.7626 -13.0259 -12.7290 PRESSURE: 54900 511.532 173.691 427.361 173.691 -51.1729 -252.628 427.361 -252.628 109.817 GPRESSURE: 54900 530.457 148.407 419.491 318.666 42.0125 -142.098 210.776 -213.59 26.8233 PRESSAVG: 54900 -46.0597 36.3284 49.2698 36.3284 131.531 -117.31 49.2698 -117.31 -147.927 GPRESSAVG: 54900 -39.4458 38.9599 40.6144 35.1323 133.232 -114.054 55.8273 -116.881 -155.752 ENERGY: 54900 69.2939 144.7592 319.1028 0.0000 -32264.8174 3212.0289 0.0000 0.0000 5499.8644 -23019.7682 296.9271 -28519.6326 -23003.8844 299.0461 190.0588 199.7643 90294.3918 -20.8187 -20.6555 PRESSURE: 55000 -179.077 71.52 -181.249 71.52 -73.7075 -244.353 -181.249 -244.353 -292.008 GPRESSURE: 55000 -164.26 247.867 -87.3896 -200.638 -5.75063 -195.034 -171.53 -168.82 -316.864 PRESSAVG: 55000 173.733 78.1349 -39.0012 78.1349 -19.9444 -25.707 -39.0012 -25.707 -127.911 GPRESSAVG: 55000 166.502 74.3194 -35.3439 83.657 -11.7359 -27.2251 -48.2493 -25.5995 -130.274 TIMING: 55000 CPU: 10536.1, 0.168443/step Wall: 14113, 0.232901/step, 28.8539 hours remaining, 23.620773 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: 55000 55.3681 127.7388 318.2061 0.0000 -32028.0088 3049.1517 0.0000 0.0000 5487.2297 -22990.3144 296.2450 -28477.5441 -22977.4009 299.0186 -181.5974 -162.2915 90975.9336 8.6259 8.1642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 55000 WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55100 250.924 203.747 -175.427 203.747 261.943 -61.7052 -175.427 -61.7052 -287.215 GPRESSURE: 55100 331.071 232.249 -163.596 132.437 274.888 -9.50779 -75.7725 -65.7779 -298.023 PRESSAVG: 55100 97.8984 -144.129 35.1476 -144.129 -4.71369 -32.2183 35.1476 -32.2183 -192.198 GPRESSAVG: 55100 100.778 -134.755 35.0868 -145.083 -6.92831 -30.705 43.5375 -23.8973 -191.875 ENERGY: 55100 47.9397 158.9117 314.3798 0.0000 -32191.1465 3112.3162 0.0000 0.0000 5568.8714 -22988.7277 300.6527 -28557.5991 -22976.4691 298.6974 75.2175 102.6454 90172.0809 -33.0045 -32.6752 PRESSURE: 55200 -201.925 41.3851 -117.807 41.3851 284.962 -158.05 -117.807 -158.05 2.9859 GPRESSURE: 55200 -257.037 -104.526 -105.783 210.757 374.319 115.203 -46.2218 -305.847 64.9743 PRESSAVG: 55200 -86.7062 101.655 68.2052 101.655 126.348 -54.3749 68.2052 -54.3749 -132.115 GPRESSAVG: 55200 -82.3575 83.8762 78.9128 103.711 123.411 -56.2283 68.5043 -67.6702 -132.451 ENERGY: 55200 54.3664 139.5478 310.5079 0.0000 -32085.6409 3103.5977 0.0000 0.0000 5526.0298 -22951.5913 298.3397 -28477.6211 -22945.9617 299.7614 28.6743 60.7523 90637.0037 -30.8241 -30.4656 WRITING COORDINATES TO DCD FILE AT STEP 55250 PRESSURE: 55300 607.501 -206.676 520.107 -206.676 -391.379 -169.474 520.107 -169.474 126.751 GPRESSURE: 55300 558.79 -16.9098 470.879 -262.737 -252.39 -69.1129 464.967 -32.5665 135.094 PRESSAVG: 55300 33.9758 95.8047 38.3045 95.8047 66.9008 46.6035 38.3045 46.6035 -4.54442 GPRESSAVG: 55300 33.7454 107.941 23.3228 86.7581 67.4443 52.794 37.8763 52.075 -10.2327 ENERGY: 55300 64.4590 126.0537 314.2152 0.0000 -32138.4733 3130.2967 0.0000 0.0000 5511.2745 -22992.1741 297.5431 -28503.4486 -22977.8622 299.3859 114.2909 147.1647 90793.7002 32.1107 30.3190 PRESSURE: 55400 -548.512 9.35494 -252.054 9.35494 -0.0939666 42.7913 -252.054 42.7913 -323.183 GPRESSURE: 55400 -373.086 349.976 -503.631 -128.642 -75.3604 -33.0956 0.0932286 203.382 -280.272 PRESSAVG: 55400 56.8239 -150.902 41.0056 -150.902 -101.874 48.2525 41.0056 48.2525 70.3958 GPRESSAVG: 55400 52.3181 -153.813 46.6103 -148.387 -103.109 45.9595 42.7318 40.5016 75.7971 ENERGY: 55400 57.6760 140.8804 318.2966 0.0000 -32162.8017 3053.4370 0.0000 0.0000 5556.7416 -23035.7702 299.9978 -28592.5118 -23024.9595 299.4125 -290.5963 -242.9062 90982.6852 8.4487 8.3355 PRESSURE: 55500 488.659 -184.898 249.009 -184.898 588.297 388.379 249.009 388.379 965.131 GPRESSURE: 55500 638.807 -261.12 266.435 -270.002 551.529 338.959 316.378 468.891 944.341 PRESSAVG: 55500 -98.4984 -4.69278 195.236 -4.69278 -18.4158 145.2 195.236 145.2 85.2771 GPRESSAVG: 55500 -97.7987 -8.9509 192.268 -8.98565 -16.8154 151.295 200.245 142.362 83.8579 ENERGY: 55500 61.2547 123.6422 316.3102 0.0000 -32384.7074 3308.6724 0.0000 0.0000 5525.7671 -23049.0608 298.3256 -28574.8278 -23040.1788 297.6562 680.6957 711.5589 90079.2994 -10.5457 -10.2520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE AT STEP 55500 WRITING COORDINATES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55600 -186.426 -112.043 67.6403 -112.043 -333.536 -59.1333 67.6403 -59.1333 -185.345 GPRESSURE: 55600 -222.779 14.5654 28.5319 -126.718 -263.531 -243.465 -80.1243 93.0625 -130.35 PRESSAVG: 55600 -150.823 -109.529 40.6295 -109.529 56.261 2.88774 40.6295 2.88774 130.651 GPRESSAVG: 55600 -153.372 -108.099 41.3402 -109.192 57.8994 -13.892 27.8272 10.9643 128.42 ENERGY: 55600 65.8687 128.1323 316.1784 0.0000 -32156.2769 3103.8945 0.0000 0.0000 5543.8383 -22998.3647 299.3012 -28542.2030 -22985.0392 297.1353 -235.1022 -205.5535 91128.5181 12.0296 10.9824 PRESSURE: 55700 564.594 47.2431 -195.214 47.2431 482.341 -117.057 -195.214 -117.057 76.5944 GPRESSURE: 55700 568.925 -15.1384 -232.033 184.051 538.572 -256.804 -235.828 -74.2639 124.7 PRESSAVG: 55700 160.554 164.347 55.0214 164.347 -68.6837 -87.3052 55.0214 -87.3052 -19.775 GPRESSAVG: 55700 160.463 163.205 50.0458 165.458 -63.5666 -75.2144 67.0394 -80.8832 -23.8025 ENERGY: 55700 70.6498 130.2070 317.8760 0.0000 -32509.3304 3343.8228 0.0000 0.0000 5567.6941 -23079.0807 300.5891 -28646.7748 -23064.4316 297.3167 374.5099 410.7324 90620.9003 24.0316 24.3647 WRITING COORDINATES TO DCD FILE AT STEP 55750 PRESSURE: 55800 -752.374 -220.017 147.695 -220.017 692.461 107.279 147.695 107.279 -279.318 GPRESSURE: 55800 -616.684 -65.1671 204.008 -272.506 750.592 103.204 295.48 212.218 -345.922 PRESSAVG: 55800 -34.4109 49.0933 -67.0723 49.0933 138.041 43.7219 -67.0723 43.7219 -138.982 GPRESSAVG: 55800 -35.1283 42.3251 -62.3866 57.6444 133.357 46.465 -68.7014 36.4487 -137.49 ENERGY: 55800 61.7861 131.3967 321.3937 0.0000 -32133.7471 3110.9170 0.0000 0.0000 5454.5614 -23053.6923 294.4813 -28508.2536 -23047.1372 295.6230 -113.0769 -70.6713 90755.7067 -11.7842 -13.0869 PRESSURE: 55900 -729.362 -259.358 -132.535 -259.358 -260.075 227.164 -132.535 227.164 -430.829 GPRESSURE: 55900 -722.062 -424.359 -189.337 -93.2024 -201.917 119.712 -106.856 86.0331 -416.556 PRESSAVG: 55900 -306.327 23.9995 135.236 23.9995 211.382 134.644 135.236 134.644 74.6845 GPRESSAVG: 55900 -309.791 33.436 133.216 21.5008 209.509 133.602 133.044 134.112 80.1464 ENERGY: 55900 66.3610 143.4184 322.2015 0.0000 -32209.5119 3098.5783 0.0000 0.0000 5485.2431 -23093.7097 296.1377 -28578.9528 -23084.0087 296.4875 -473.4219 -446.8450 90740.4217 -6.7536 -6.7118 PRESSURE: 56000 234.032 -144.624 279.489 -144.624 91.1772 73.3426 279.489 73.3426 264.58 GPRESSURE: 56000 233.95 -20.7645 418.946 -349.635 114.061 86.1446 192.765 -194.409 332.131 PRESSAVG: 56000 -105.721 42.4364 -97.8704 42.4364 12.1483 37.3142 -97.8704 37.3142 51.8976 GPRESSAVG: 56000 -111.389 36.4006 -94.1244 31.4362 12.5063 38.1266 -93.5556 36.5062 58.2905 TIMING: 56000 CPU: 10714.5, 0.178339/step Wall: 14331, 0.217989/step, 26.9458 hours remaining, 23.798111 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: 56000 48.3286 138.8938 320.7759 0.0000 -32259.1961 3203.4918 0.0000 0.0000 5603.0216 -22944.6846 302.4964 -28547.7061 -22935.4647 299.1110 196.5966 226.7139 91293.2504 -13.8917 -13.5306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 56000 WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56100 -102.473 58.8258 31.134 58.8258 -541.696 -18.2815 31.134 -18.2815 -181.025 GPRESSURE: 56100 -5.87152 180.03 163.545 44.3852 -566.05 64.5586 -96.1807 -83.4494 -144.212 PRESSAVG: 56100 48.225 8.83074 146.213 8.83074 -47.5327 72.9292 146.213 72.9292 71.5147 GPRESSAVG: 56100 56.9029 11.8802 148.699 7.98926 -51.354 71.2928 142.295 78.8005 64.1308 ENERGY: 56100 79.6710 140.4861 318.8686 0.0000 -32266.4591 3154.0654 0.0000 0.0000 5466.2116 -23107.1564 295.1103 -28573.3679 -23092.9328 299.5009 -275.0646 -238.7113 90805.0813 24.0690 23.2266 LDB: ============= START OF LOAD BALANCING ============== 14364.1 LDB: ============== END OF LOAD BALANCING =============== 14364.1 LDB: ============= START OF LOAD BALANCING ============== 14375.1 LDB: TIME 14375.1 LOAD: AVG 9.41582 MAX 9.91197 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.17612 LDB: TIME 14375.1 LOAD: AVG 9.41582 MAX 9.87584 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.17612 LDB: ============== END OF LOAD BALANCING =============== 14375.1 PRESSURE: 56200 -313.284 45.0631 45.5534 45.0631 -296.255 -77.528 45.5534 -77.528 105.841 GPRESSURE: 56200 -358.067 -169.968 192.972 126.124 -310.122 -178.495 13.4904 15.9331 238.652 PRESSAVG: 56200 140.192 -30.4674 30.4238 -30.4674 -130.186 157.37 30.4238 157.37 16.3357 GPRESSAVG: 56200 137.642 -34.2469 24.4326 -20.0475 -124.008 154.637 34.2388 154.044 12.9767 ENERGY: 56200 60.6462 138.8463 312.2207 0.0000 -32270.7346 3135.2693 0.0000 0.0000 5532.8429 -23090.9092 298.7076 -28623.7521 -23076.5140 296.1612 -167.8992 -143.1787 90922.4941 8.7804 8.8704 WRITING COORDINATES TO DCD FILE AT STEP 56250 PRESSURE: 56300 93.3931 -48.8696 -138.756 -48.8696 121.843 -125.959 -138.756 -125.959 446.267 GPRESSURE: 56300 59.1186 26.6706 -265.28 60.1037 283.082 -35.7757 -44.8839 -136.797 431.735 PRESSAVG: 56300 150.403 4.13686 -32.6148 4.13686 -169.697 -79.6291 -32.6148 -79.6291 -0.042348 GPRESSAVG: 56300 153.658 9.59333 -37.6704 -3.43591 -179.447 -63.4372 -30.5618 -85.5105 6.02022 ENERGY: 56300 59.9412 155.7485 311.9124 0.0000 -32460.1887 3254.7127 0.0000 0.0000 5560.3233 -23117.5506 300.1912 -28677.8740 -23106.9672 297.2871 220.5009 257.9785 90351.7677 -6.4454 -6.5897 PRESSURE: 56400 22.5944 -73.992 43.2288 -73.992 -7.58065 81.3566 43.2288 81.3566 -829.954 GPRESSURE: 56400 25.0632 -94.0694 -125.918 -78.9048 51.7694 361.681 112.982 -23.4188 -773.796 PRESSAVG: 56400 76.1952 -48.5609 279.892 -48.5609 110.925 96.5771 279.892 96.5771 -175.228 GPRESSAVG: 56400 72.9195 -43.0408 284.093 -50.7048 113.336 100.481 269.553 94.7463 -176.951 ENERGY: 56400 63.1203 136.4488 313.6413 0.0000 -32281.7659 3115.7662 0.0000 0.0000 5678.0568 -22974.7325 306.5474 -28652.7893 -22955.4499 297.7560 -271.6468 -232.3212 90980.4987 3.9642 3.1014 PRESSURE: 56500 301.556 190.934 -244.401 190.934 -256.92 -157.135 -244.401 -157.135 101.553 GPRESSURE: 56500 373.283 308.495 -513.609 64.1745 -159.761 -330.202 -196.632 -67.9212 -0.900442 PRESSAVG: 56500 115.629 26.2841 46.863 26.2841 -39.9026 -11.2386 46.863 -11.2386 -5.74202 GPRESSAVG: 56500 121.78 21.0701 49.4871 30.3323 -42.0411 -27.9082 57.9347 -8.85759 -9.27309 ENERGY: 56500 50.6645 131.1411 316.5559 0.0000 -32117.2343 3059.5890 0.0000 0.0000 5549.7423 -23009.5415 299.6199 -28559.2838 -22996.8751 298.7946 48.7295 70.8736 90346.9133 23.3280 23.4885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56600 339.582 399.626 -296.231 399.626 328.247 259.629 -296.231 259.629 60.4027 GPRESSURE: 56600 336.65 366.578 -48.5971 210.141 259.732 581.854 -397.841 93.4689 175.485 PRESSAVG: 56600 28.0179 270.457 -125.006 270.457 23.9757 37.4907 -125.006 37.4907 19.3112 GPRESSAVG: 56600 26.1344 277.591 -124.258 268.978 30.3481 42.1357 -137.801 32.6848 17.2004 ENERGY: 56600 59.0999 138.5459 321.9218 0.0000 -32117.7528 3160.4481 0.0000 0.0000 5446.5359 -22991.2011 294.0480 -28437.7370 -22981.1131 298.4650 242.7438 257.2888 90431.6277 23.7683 24.5610 PRESSURE: 56700 -226.536 -234.904 -178.606 -234.904 57.102 180.289 -178.606 180.289 -325.008 GPRESSURE: 56700 -41.1564 -295.095 -74.5179 -158.236 90.6065 133.062 -159.582 264.332 -432.134 PRESSAVG: 56700 46.3938 63.3712 -21.8956 63.3712 58.6237 1.55484 -21.8956 1.55484 -165.808 GPRESSAVG: 56700 47.9883 56.8558 -33.2235 64.0669 50.6379 -9.45978 -19.3825 7.92131 -158.789 ENERGY: 56700 63.0837 145.6541 326.3588 0.0000 -32165.2717 3101.6763 0.0000 0.0000 5559.2857 -22969.2132 300.1352 -28528.4989 -22952.6009 300.4864 -164.8140 -127.5614 90749.6916 -20.2636 -20.0543 WRITING COORDINATES TO DCD FILE AT STEP 56750 PRESSURE: 56800 -167.349 -10.904 -108.4 -10.904 -375.748 -38.9034 -108.4 -38.9034 -678.849 GPRESSURE: 56800 -118.259 371.295 -42.3402 -256.517 -397.399 72.0179 -263.252 -8.84807 -599.797 PRESSAVG: 56800 -24.9321 -16.6344 22.7866 -16.6344 53.4606 100.539 22.7866 100.539 15.6236 GPRESSAVG: 56800 -30.6225 -16.9187 34.1137 -18.0143 56.2663 115.417 25.0657 91.3395 18.1273 ENERGY: 56800 50.2899 131.0882 321.8554 0.0000 -31927.2974 2963.1689 0.0000 0.0000 5515.8094 -22945.0856 297.7880 -28460.8950 -22931.0893 298.6433 -407.3154 -371.8186 91275.4881 14.7174 14.5904 PRESSURE: 56900 381.515 -133.187 83.7383 -133.187 564.273 286.113 83.7383 286.113 570.983 GPRESSURE: 56900 446.281 6.51637 128.65 -155.137 595.894 138.673 6.47767 308.349 617.615 PRESSAVG: 56900 30.323 -156.668 69.7802 -156.668 -106.456 31.2161 69.7802 31.2161 61.522 GPRESSAVG: 56900 32.1073 -152.894 65.8819 -147.411 -96.0952 15.3581 78.9665 44.7815 53.6865 ENERGY: 56900 57.1266 137.6036 320.2646 0.0000 -32224.2828 3256.9419 0.0000 0.0000 5532.3531 -22919.9930 298.6811 -28452.3461 -22906.4459 300.0745 505.5904 553.2632 90488.7163 -4.8704 -3.4338 PRESSURE: 57000 126.295 -144.597 66.7092 -144.597 -312.599 443.634 66.7092 443.634 -401.37 GPRESSURE: 57000 96.0597 -145.772 -185.961 -174.406 -274.745 362.946 65.2694 520.648 -276.065 PRESSAVG: 57000 -67.0327 -108.576 77.3484 -108.576 -119.883 91.4306 77.3484 91.4306 126.776 GPRESSAVG: 57000 -66.5526 -112.808 84.8933 -115.337 -120.48 100.273 69.2681 83.2236 129.365 TIMING: 57000 CPU: 10903.1, 0.188632/step Wall: 14552.7, 0.221698/step, 27.3428 hours remaining, 23.962387 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: 57000 60.0942 128.4113 315.0620 0.0000 -31989.8782 3085.6757 0.0000 0.0000 5574.6194 -22826.0156 300.9630 -28400.6351 -22809.2474 300.6670 -195.8915 -151.5834 91403.7892 -20.0465 -19.2228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 57000 WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57100 -61.3243 -221.898 -280.804 -221.898 -348.788 -316.404 -280.804 -316.404 -481.309 GPRESSURE: 57100 74.8139 -396.588 -423.809 1.2781 -333.34 -261.849 -177.664 -187.835 -483.217 PRESSAVG: 57100 163.386 -46.0906 32.7336 -46.0906 25.9368 -24.8768 32.7336 -24.8768 -178.084 GPRESSAVG: 57100 163.248 -53.8444 27.4624 -39.7121 26.209 -33.7835 28.7827 -25.9583 -175.484 ENERGY: 57100 54.0826 132.2581 314.9276 0.0000 -31756.6950 2952.4018 0.0000 0.0000 5571.1560 -22731.8690 300.7760 -28303.0250 -22715.7578 301.5774 -297.1402 -247.2479 91132.6490 3.7464 4.6577 PRESSURE: 57200 -90.8229 194.979 36.5294 194.979 212.485 -256.161 36.5294 -256.161 -141.17 GPRESSURE: 57200 -9.40441 394.494 5.85824 -222.456 156.016 -343.61 53.585 -150.891 -95.2302 PRESSAVG: 57200 149.606 -66.8719 23.62 -66.8719 -52.5839 -116.514 23.62 -116.514 11.1066 GPRESSAVG: 57200 155.501 -64.0832 28.0339 -71.5485 -54.9726 -112.036 31.2361 -116.603 8.52697 ENERGY: 57200 68.7907 137.4711 312.9491 0.0000 -32067.3061 3139.0101 0.0000 0.0000 5581.5483 -22827.5368 301.3371 -28409.0851 -22812.6042 298.5015 -6.5028 17.1272 90973.3395 36.0430 36.3519 WRITING COORDINATES TO DCD FILE AT STEP 57250 PRESSURE: 57300 32.7628 -74.1791 167.101 -74.1791 -767.731 -80.7824 167.101 -80.7824 3.81408 GPRESSURE: 57300 137.632 5.49563 214.85 -251.989 -750.309 -184.773 272.439 -135.954 -50.3078 PRESSAVG: 57300 122.222 -108.167 -89.5769 -108.167 -75.6802 -2.65599 -89.5769 -2.65599 -21.0669 GPRESSAVG: 57300 120.525 -106.6 -94.1219 -107.491 -68.8764 3.15188 -88.0463 8.97846 -24.9628 ENERGY: 57300 70.6864 140.3818 314.6904 0.0000 -31830.2876 3033.7601 0.0000 0.0000 5541.8972 -22728.8718 299.1964 -28270.7690 -22717.6060 301.5583 -243.7182 -220.9949 91451.3557 8.4917 8.8952 PRESSURE: 57400 -236.815 -201.548 -3.04914 -201.548 545.563 278.985 -3.04914 278.985 543.981 GPRESSURE: 57400 -148.59 -101.807 79.8457 -307.099 574.493 334.597 3.18292 306.997 529.311 PRESSAVG: 57400 -60.9902 -51.4845 118.765 -51.4845 212.453 -0.407887 118.765 -0.407887 -133.601 GPRESSAVG: 57400 -62.5547 -48.5219 123.805 -50.7619 206.476 3.12666 109.556 -4.443 -124.701 ENERGY: 57400 58.7117 129.3491 320.2553 0.0000 -32146.5359 3220.6443 0.0000 0.0000 5600.5902 -22816.9852 302.3651 -28417.5754 -22800.7223 299.7407 284.2429 318.4046 90885.1126 5.9538 6.4067 PRESSURE: 57500 -71.1003 190.383 268.402 190.383 240.375 169.202 268.402 169.202 -750.883 GPRESSURE: 57500 -77.1883 44.6681 285.677 221.392 227.368 190.278 427.114 136.824 -672.737 PRESSAVG: 57500 -169.484 -38.1584 73.4051 -38.1584 170.819 58.2658 73.4051 58.2658 39.7677 GPRESSAVG: 57500 -159.713 -47.9459 79.0866 -36.7018 164.299 47.7234 78.8873 51.8951 34.792 ENERGY: 57500 67.0121 135.2272 318.4699 0.0000 -31992.0595 3080.4609 0.0000 0.0000 5510.4356 -22880.4539 297.4978 -28390.8895 -22876.5461 297.5083 -193.8694 -174.1858 91621.3975 13.7011 13.1260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57600 -323.363 23.8581 167.456 23.8581 -269.247 -83.9183 167.456 -83.9183 -193.547 GPRESSURE: 57600 -158.34 109.21 165.538 -152.425 -186.321 16.6903 75.1121 -6.67108 -325.671 PRESSAVG: 57600 249.362 -15.2641 108.997 -15.2641 -41.7679 -29.3835 108.997 -29.3835 -101.118 GPRESSAVG: 57600 247.051 -13.5115 106.078 -20.7079 -37.6803 -21.6051 108.831 -30.824 -101.319 ENERGY: 57600 54.0328 143.4289 316.3778 0.0000 -31853.3809 3045.4081 0.0000 0.0000 5438.7097 -22855.4235 293.6255 -28294.1332 -22836.9719 298.6581 -262.0524 -223.4438 91617.4495 35.4921 36.0174 PRESSURE: 57700 205.498 134.88 372.162 134.88 123.604 90.5619 372.162 90.5619 -284.987 GPRESSURE: 57700 280.182 116.545 325.073 260.787 84.9307 -37.2851 445.788 266.799 -238.616 PRESSAVG: 57700 6.84645 25.003 110.116 25.003 77.0113 59.0539 110.116 59.0539 -8.55082 GPRESSAVG: 57700 8.30733 27.5747 96.8621 23.661 81.025 52.1374 122.54 61.8023 -6.85957 ENERGY: 57700 56.8135 146.5291 319.6642 0.0000 -31963.8971 3108.8239 0.0000 0.0000 5593.1262 -22738.9403 301.9621 -28332.0664 -22721.1813 301.0091 14.7050 42.1659 91267.2666 25.1023 27.4909 WRITING COORDINATES TO DCD FILE AT STEP 57750 PRESSURE: 57800 -199.974 -262.166 -243.817 -262.166 -150.638 -93.1137 -243.817 -93.1137 -740.755 GPRESSURE: 57800 -131.905 -306.356 -88.5285 -173.108 -136.603 57.7953 -172.554 -36.2964 -710.832 PRESSAVG: 57800 -18.9246 -48.3454 121.006 -48.3454 165.883 -37.1004 121.006 -37.1004 -188.847 GPRESSAVG: 57800 -21.1183 -51.277 137.785 -36.7483 161.742 -28.134 103.845 -31.7798 -182.654 ENERGY: 57800 72.0251 144.3546 329.7390 0.0000 -31888.6989 3039.7929 0.0000 0.0000 5473.9484 -22828.8390 295.5280 -28302.7874 -22808.9283 303.2223 -363.7891 -326.4469 91581.9216 -13.9630 -14.0101 PRESSURE: 57900 210.324 260.877 119.582 260.877 495.986 -248.726 119.582 -248.726 268.739 GPRESSURE: 57900 251.626 200.912 -6.58197 303.998 610.098 -338.146 448.392 -218.402 279.148 PRESSAVG: 57900 182.549 -99.1908 -20.2492 -99.1908 159.139 -91.0293 -20.2492 -91.0293 -298.079 GPRESSAVG: 57900 176.215 -101.273 -21.1584 -108.358 172.258 -98.4437 -18.8595 -91.7781 -305.368 ENERGY: 57900 62.1690 146.5491 321.6928 0.0000 -32184.0436 3229.2707 0.0000 0.0000 5555.9389 -22868.4232 299.9545 -28424.3621 -22856.3796 300.0305 325.0163 380.2904 91403.4299 14.5363 14.3682 PRESSURE: 58000 0.542387 -168.272 44.6401 -168.272 -158.827 -190.285 44.6401 -190.285 -84.4852 GPRESSURE: 58000 44.1153 -328.898 -80.4051 -16.4592 -40.2554 -7.58095 88.6217 -459.945 -105.936 PRESSAVG: 58000 -162.526 -63.9106 41.3059 -63.9106 105.19 -164.492 41.3059 -164.492 -36.702 GPRESSAVG: 58000 -156.111 -57.4814 43.9325 -65.7126 96.6366 -170.899 51.471 -161.745 -36.1466 TIMING: 58000 CPU: 11091.6, 0.188472/step Wall: 14808.3, 0.255564/step, 31.4486 hours remaining, 23.835312 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: 58000 72.9227 142.4758 320.4668 0.0000 -32057.1456 3100.0963 0.0000 0.0000 5444.8399 -22976.3440 293.9565 -28421.1839 -22966.0980 299.5847 -80.9234 -34.0254 90967.8041 -31.3459 -31.8737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 58000 WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58100 202.897 14.8618 -200.24 14.8618 338.498 33.077 -200.24 33.077 -368.812 GPRESSURE: 58100 266.433 -17.633 16.0336 78.4684 304.298 100.098 -414.081 -106.868 -376.18 PRESSAVG: 58100 -10.8456 -89.2494 -28.3346 -89.2494 123.711 -38.1851 -28.3346 -38.1851 -77.5173 GPRESSAVG: 58100 -10.0778 -89.5317 -28.6808 -89.6256 128.923 -34.5869 -34.9032 -48.3065 -82.08 ENERGY: 58100 68.4833 159.7365 321.6332 0.0000 -32201.1620 3215.6175 0.0000 0.0000 5524.1919 -22911.4995 298.2405 -28435.6914 -22899.7618 300.6278 57.5278 64.8503 91004.9817 11.7827 12.2549 LDB: ============= START OF LOAD BALANCING ============== 14849.6 LDB: ============== END OF LOAD BALANCING =============== 14849.6 LDB: ============= START OF LOAD BALANCING ============== 14860.7 LDB: TIME 14860.7 LOAD: AVG 9.50898 MAX 9.93677 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.81726 LDB: TIME 14860.7 LOAD: AVG 9.50898 MAX 9.93677 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.81726 LDB: ============== END OF LOAD BALANCING =============== 14860.7 PRESSURE: 58200 -323.156 143.939 -255.669 143.939 -533.653 55.4245 -255.669 55.4245 -25.8171 GPRESSURE: 58200 -299.422 35.0271 -244.823 115.43 -474.564 -38.7724 -318.706 150.731 27.8367 PRESSAVG: 58200 -45.8912 -124.433 -96.6714 -124.433 173.236 -110.108 -96.6714 -110.108 -60.1652 GPRESSAVG: 58200 -50.1037 -126.701 -97.3678 -125.806 173.382 -104.409 -81.753 -96.2862 -56.3968 ENERGY: 58200 64.2620 128.6798 318.0190 0.0000 -32029.9722 3067.7133 0.0000 0.0000 5581.5511 -22869.7470 301.3372 -28451.2981 -22861.3105 300.0559 -294.2086 -248.7164 91088.7144 22.3932 22.2940 WRITING COORDINATES TO DCD FILE AT STEP 58250 PRESSURE: 58300 623.206 388.072 126.788 388.072 -49.2804 271.999 126.788 271.999 400.053 GPRESSURE: 58300 660.605 190.754 203.842 446.441 -8.43927 256.654 146.356 394.508 469.39 PRESSAVG: 58300 72.606 91.0486 -29.1507 91.0486 -98.739 88.608 -29.1507 88.608 6.74628 GPRESSAVG: 58300 71.738 86.3018 -31.5558 104.742 -102.266 77.563 -36.4147 83.8136 10.7092 ENERGY: 58300 52.6971 137.8582 315.4417 0.0000 -32268.0265 3243.9098 0.0000 0.0000 5614.7998 -22903.3198 303.1323 -28518.1196 -22894.8503 301.6469 324.6595 373.8520 90969.4668 -6.4623 -6.6064 PRESSURE: 58400 -171.353 -180.991 250.064 -180.991 139.225 175.429 250.064 175.429 -147.961 GPRESSURE: 58400 -68.0705 -143.31 477.723 -179.284 101.354 242.892 -83.019 100.037 -141.086 PRESSAVG: 58400 194.392 -23.0777 -63.9624 -23.0777 -128.914 -25.7185 -63.9624 -25.7185 -144.866 GPRESSAVG: 58400 198.868 -14.0711 -52.1589 -30.3365 -131.29 -27.274 -83.8116 -25.4072 -147.422 ENERGY: 58400 52.9728 138.4012 315.7890 0.0000 -32027.0669 3084.1877 0.0000 0.0000 5531.7326 -22903.9836 298.6476 -28435.7162 -22891.7848 300.1144 -60.0296 -35.9344 90901.2274 -26.4624 -26.6146 PRESSURE: 58500 211.765 -257.657 -51.91 -257.657 158.418 -124.146 -51.91 -124.146 -189.611 GPRESSURE: 58500 312.341 -258.873 -231.44 -136.794 65.947 -287.231 42.8217 -59.3117 -91.2141 PRESSAVG: 58500 133.812 -93.5471 88.3001 -93.5471 -88.6281 40.8748 88.3001 40.8748 -20.8372 GPRESSAVG: 58500 131.465 -104.588 82.6341 -89.2897 -81.6119 47.3545 103.293 44.4702 -22.4695 ENERGY: 58500 53.0699 126.2009 318.7992 0.0000 -32038.7115 3111.0776 0.0000 0.0000 5539.8583 -22889.7056 299.0863 -28429.5639 -22882.2904 299.1253 60.1907 95.6913 90858.9365 8.1156 9.1279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58600 -36.3945 -220.638 256.482 -220.638 -534.518 -491.429 256.482 -491.429 -92.3252 GPRESSURE: 58600 56.4978 -363.439 255.9 -111.657 -577.292 -291.43 236.746 -587.804 -18.8271 PRESSAVG: 58600 -17.5636 -56.0711 103.088 -56.0711 13.67 -33.1357 103.088 -33.1357 18.6096 GPRESSAVG: 58600 -21.3603 -55.5554 99.7288 -63.7059 15.7445 -22.0819 106.784 -39.8955 22.654 ENERGY: 58600 72.1325 125.7425 316.6016 0.0000 -32029.2512 3093.6765 0.0000 0.0000 5601.3837 -22819.7143 302.4079 -28421.0980 -22810.4298 299.2605 -221.0792 -179.8737 91126.4486 4.9053 5.6794 PRESSURE: 58700 -482.897 -4.08607 17.695 -4.08607 12.7958 470.499 17.695 470.499 -34.9244 GPRESSURE: 58700 -468.719 -128.815 -2.98395 129.407 77.4252 514.325 225.899 495.126 -28.3476 PRESSAVG: 58700 -6.75441 -91.2326 1.28181 -91.2326 5.48438 -22.1631 1.28181 -22.1631 80.0713 GPRESSAVG: 58700 -7.92462 -85.2462 -2.83352 -89.1779 -1.20935 -33.6574 -3.24894 -17.7741 83.6366 ENERGY: 58700 70.8807 147.2249 317.4404 0.0000 -32040.0621 3140.4237 0.0000 0.0000 5404.4061 -22959.6863 291.7735 -28364.0923 -22948.3453 297.8284 -168.3420 -139.8805 91402.7088 26.2671 24.8342 WRITING COORDINATES TO DCD FILE AT STEP 58750 PRESSURE: 58800 322.835 -185.824 -538.328 -185.824 -181.016 144.232 -538.328 144.232 -520.543 GPRESSURE: 58800 390.465 -20.4209 -528.191 -204.556 -107.753 -56.7498 -531.441 174.841 -566.74 PRESSAVG: 58800 -57.7634 -129.472 -42.0777 -129.472 108.187 -8.56514 -42.0777 -8.56514 28.6485 GPRESSAVG: 58800 -54.2286 -130.519 -46.1954 -129.728 104.444 1.5247 -31.7101 -11.6252 26.1248 ENERGY: 58800 66.9236 130.7638 315.9313 0.0000 -31990.5391 3114.1929 0.0000 0.0000 5479.8807 -22882.8468 295.8482 -28362.7276 -22866.4131 298.0761 -126.2415 -94.6757 91237.1499 26.3575 25.4468 PRESSURE: 58900 -148.247 128.251 70.683 128.251 552.22 -148.343 70.683 -148.343 485.297 GPRESSURE: 58900 -145.577 53.172 -68.1138 126.164 445.634 74.4517 -17.6743 -31.6981 678.994 PRESSAVG: 58900 157.759 -90.3007 -180.362 -90.3007 59.2624 102.248 -180.362 102.248 -264.507 GPRESSAVG: 58900 155.898 -97.2701 -174.349 -82.1996 57.9748 94.5934 -189.821 99.5276 -264.661 ENERGY: 58900 54.6443 140.9095 324.2142 0.0000 -32157.3368 3243.1916 0.0000 0.0000 5556.1135 -22838.2637 299.9639 -28394.3772 -22827.9096 299.0253 296.4235 326.3505 91561.5887 -15.8285 -16.9292 PRESSURE: 59000 -102.617 18.2454 -163.734 18.2454 -83.1655 162.31 -163.734 162.31 -606.654 GPRESSURE: 59000 -58.9796 227.013 -252.455 -63.2984 -58.0158 168.194 -312.197 83.9593 -545.537 PRESSAVG: 59000 -38.0556 -39.0234 -236.884 -39.0234 160.929 80.6251 -236.884 80.6251 -50.7657 GPRESSAVG: 59000 -41.4258 -29.8489 -225.291 -49.1881 164.916 82.9192 -237.502 79.1966 -56.8921 TIMING: 59000 CPU: 11277.9, 0.186296/step Wall: 15065.2, 0.256879/step, 31.5391 hours remaining, 23.696182 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: 59000 61.8471 136.3198 316.6169 0.0000 -31943.7169 3027.1964 0.0000 0.0000 5473.2247 -22928.5120 295.4889 -28401.7367 -22914.0485 299.6230 -264.1455 -220.8442 91080.0262 24.0359 22.1995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 59000 WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59100 -562.031 85.1845 2.619 85.1845 -156.337 63.1732 2.619 63.1732 -190.733 GPRESSURE: 59100 -432.407 174.08 87.0811 -100.815 -118.072 181.908 28.2495 111.855 -241.967 PRESSAVG: 59100 -44.2596 -13.2159 -64.2916 -13.2159 88.7951 62.5595 -64.2916 62.5595 50.336 GPRESSAVG: 59100 -42.4147 -12.8797 -82.1206 -5.88961 87.1227 56.7949 -59.4069 66.3813 48.2813 ENERGY: 59100 56.7792 140.7903 313.3649 0.0000 -31961.3700 3010.3103 0.0000 0.0000 5605.4375 -22834.6878 302.6268 -28440.1254 -22827.0724 298.6374 -303.0339 -264.1485 91322.6936 31.6239 30.9964 PRESSURE: 59200 -309.756 31.1814 133.589 31.1814 539.986 -9.41082 133.589 -9.41082 -23.619 GPRESSURE: 59200 -280.514 229.657 187.819 12.2158 509.468 87.6961 252.074 63.1085 76.0424 PRESSAVG: 59200 -109.787 -59.9304 92.0362 -59.9304 195.659 -180.848 92.0362 -180.848 -27.5958 GPRESSAVG: 59200 -112.494 -46.9698 94.2721 -68.9501 198.028 -169.949 91.8035 -178.655 -31.9852 ENERGY: 59200 62.4138 134.0566 313.9860 0.0000 -32087.2789 3176.3611 0.0000 0.0000 5544.7667 -22855.6947 299.3513 -28400.4614 -22847.4717 300.5347 68.8701 101.6655 91603.5911 19.4253 17.8498 WRITING COORDINATES TO DCD FILE AT STEP 59250 PRESSURE: 59300 86.9416 -373.575 1.65276 -373.575 203.834 -568.117 1.65276 -568.117 553.463 GPRESSURE: 59300 -42.6708 -249.74 104.379 -369.742 357.612 -614.86 -77.1357 -468.457 621.376 PRESSAVG: 59300 -46.2098 -23.3518 135.208 -23.3518 -6.53147 -54.0883 135.208 -54.0883 19.1087 GPRESSAVG: 59300 -42.1824 -33.4764 141.651 -19.3199 -11.3963 -57.3782 129.998 -59.5601 20.1397 ENERGY: 59300 54.8640 119.8223 326.2320 0.0000 -32135.1474 3199.0432 0.0000 0.0000 5632.4134 -22802.7725 304.0832 -28435.1859 -22790.4993 300.2159 281.4127 312.1059 91146.2951 -11.2109 -11.1463 PRESSURE: 59400 -625.682 445.707 89.5297 445.707 -200.061 129.439 89.5297 129.439 82.2755 GPRESSURE: 59400 -646.788 605.324 -102.165 167.442 -116.513 187.261 115.206 -20.465 100.164 PRESSAVG: 59400 -186.976 -45.1186 45.418 -45.1186 58.7105 25.7248 45.418 25.7248 129.285 GPRESSAVG: 59400 -184.491 -43.77 43.2579 -48.0843 57.0276 18.6417 53.6311 25.3078 128.019 ENERGY: 59400 48.3855 148.5652 318.2847 0.0000 -31951.8330 3000.5017 0.0000 0.0000 5619.4530 -22816.6430 303.3835 -28436.0960 -22806.1318 301.0552 -247.8225 -221.0454 91390.6434 0.3397 0.1852 PRESSURE: 59500 -20.6034 120.553 260.16 120.553 -366.961 -9.23938 260.16 -9.23938 -200.083 GPRESSURE: 59500 36.2333 65.3974 262.019 34.8468 -311.876 -144.359 170.199 -44.0629 -174.404 PRESSAVG: 59500 -93.3 -14.4227 39.4853 -14.4227 -41.796 72.4923 39.4853 72.4923 56.5025 GPRESSAVG: 59500 -90.8599 -16.8203 44.0215 -14.8063 -40.5066 67.7647 34.8399 80.9903 52.7294 ENERGY: 59500 54.5979 117.0334 324.9336 0.0000 -31929.7824 3038.1627 0.0000 0.0000 5559.1874 -22835.8674 300.1299 -28395.0548 -22828.4545 301.4655 -195.8826 -150.0157 91711.5411 -26.1978 -26.2124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59600 15.798 113.364 -76.9635 113.364 347.922 51.1553 -76.9635 51.1553 195.474 GPRESSURE: 59600 114.4 85.1666 58.2249 171.184 294.02 2.14232 -41.8534 98.8039 229.717 PRESSAVG: 59600 -42.9329 3.95085 276.202 3.95085 27.6745 150.182 276.202 150.182 0.654611 GPRESSAVG: 59600 -50.2212 2.71306 276.134 7.21823 29.8297 165.771 270.166 140.075 4.47671 ENERGY: 59600 64.6331 133.1733 320.2911 0.0000 -32099.5274 3191.5247 0.0000 0.0000 5539.1316 -22850.7737 299.0471 -28389.9053 -22837.5848 301.1331 186.3982 212.7120 91315.1503 -4.8679 -5.3049 PRESSURE: 59700 -264.653 141.551 7.87279 141.551 209.079 -201.697 7.87279 -201.697 91.6143 GPRESSURE: 59700 -218.568 299.882 160.34 -0.511947 175.083 -97.6401 71.7194 -131.886 110.226 PRESSAVG: 59700 -73.1047 91.7052 -0.88002 91.7052 -3.91312 -149.959 -0.88002 -149.959 -16.6759 GPRESSAVG: 59700 -74.4372 97.7072 4.16346 85.0619 -8.05047 -151.281 -5.6143 -153.54 -12.787 ENERGY: 59700 65.6976 136.8418 311.0982 0.0000 -31998.1256 3141.4936 0.0000 0.0000 5567.8562 -22775.1383 300.5979 -28342.9945 -22761.0904 301.1917 12.0135 22.2470 91618.6745 -31.2312 -31.7582 WRITING COORDINATES TO DCD FILE AT STEP 59750 PRESSURE: 59800 -141.986 -68.7802 -248.113 -68.7802 110.133 -72.823 -248.113 -72.823 233.971 GPRESSURE: 59800 -224.688 -120.201 -207.851 -121.984 160.436 22.6395 -237.853 -279.326 379.633 PRESSAVG: 59800 152.142 36.6618 -31.7457 36.6618 -8.00837 58.1676 -31.7457 58.1676 -76.3898 GPRESSAVG: 59800 154.987 28.1609 -48.9847 41.1679 -9.77347 54.7076 -18.0577 59.6263 -78.3742 ENERGY: 59800 54.3915 143.3954 319.6008 0.0000 -31965.2946 3165.6924 0.0000 0.0000 5498.1280 -22784.0864 296.8334 -28282.2144 -22773.6441 302.2322 67.3728 105.1268 91726.8963 22.5814 22.2798 PRESSURE: 59900 34.6105 -43.4084 258.466 -43.4084 -916.391 -45.7926 258.466 -45.7926 -705.277 GPRESSURE: 59900 21.1276 -82.3651 76.1778 -24.1785 -852.722 -55.3871 449.493 -116.958 -626.819 PRESSAVG: 59900 141.204 -15.8378 60.3566 -15.8378 -198.013 -125.499 60.3566 -125.499 -1.9644 GPRESSAVG: 59900 139.99 -12.0539 67.0376 -21.6523 -194.242 -132.138 58.7169 -127.874 -3.84263 ENERGY: 59900 65.1765 139.4361 318.5288 0.0000 -31817.8082 3008.5744 0.0000 0.0000 5476.1759 -22809.9164 295.6482 -28286.0923 -22795.5033 299.6836 -529.0191 -486.1379 92062.3906 -19.5911 -19.3649 PRESSURE: 60000 173.7 -20.7949 -91.9776 -20.7949 467.372 -112.958 -91.9776 -112.958 -125.442 GPRESSURE: 60000 139.136 -187.084 -90.9072 209.415 586.817 74.5522 -105.423 -23.7405 -64.5503 PRESSAVG: 60000 95.2123 -40.7598 -9.96177 -40.7598 -50.4542 165.272 -9.96177 165.272 -37.8159 GPRESSAVG: 60000 93.6571 -48.1966 -11.2553 -37.1838 -48.8454 178.552 -11.335 162.789 -41.0935 TIMING: 60000 CPU: 11463.8, 0.185936/step Wall: 15305.3, 0.240079/step, 29.4096 hours remaining, 23.963394 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: 60000 56.1656 129.3666 322.2872 0.0000 -32081.9941 3214.3101 0.0000 0.0000 5583.4167 -22776.4478 301.4379 -28359.8644 -22767.2809 301.4769 171.8765 220.4674 91481.7569 2.3141 1.2394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 60000 WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60100 -132.167 440.178 -107.627 440.178 615.869 79.8576 -107.627 79.8576 185.313 GPRESSURE: 60100 -89.3184 256.567 -195.01 389.87 600.687 49.7144 -10.4259 -42.7332 283.491 PRESSAVG: 60100 -44.3223 39.3573 -127.202 39.3573 163.755 5.45674 -127.202 5.45674 -105.825 GPRESSAVG: 60100 -44.9452 53.0637 -123.646 40.8927 168.654 -4.93336 -129.6 10.1802 -108.041 ENERGY: 60100 59.3560 143.1851 314.2156 0.0000 -32156.8215 3249.6543 0.0000 0.0000 5533.7978 -22856.6128 298.7591 -28390.4106 -22841.1250 298.6516 223.0052 264.9531 91420.8641 4.5358 5.2226 LDB: ============= START OF LOAD BALANCING ============== 15338.5 LDB: ============== END OF LOAD BALANCING =============== 15338.5 LDB: ============= START OF LOAD BALANCING ============== 15349.7 LDB: TIME 15349.7 LOAD: AVG 9.68322 MAX 10.0744 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.84901 LDB: TIME 15349.7 LOAD: AVG 9.68322 MAX 10.0744 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.84901 LDB: ============== END OF LOAD BALANCING =============== 15349.7 PRESSURE: 60200 172.365 68.0499 70.1392 68.0499 -84.4546 -206.368 70.1392 -206.368 162.09 GPRESSURE: 60200 187.105 -8.14596 106.121 146.916 19.7535 -82.097 -21.937 -337.864 157.241 PRESSAVG: 60200 -12.059 31.9878 -74.003 31.9878 148.894 77.1045 -74.003 77.1045 -77.1635 GPRESSAVG: 60200 -12.7918 34.3304 -76.1807 29.4312 142.837 73.0559 -85.5485 82.0291 -75.4382 ENERGY: 60200 56.6702 134.0336 318.7101 0.0000 -32013.5282 3137.4521 0.0000 0.0000 5535.6783 -22830.9839 298.8606 -28366.6622 -22816.1890 297.8935 83.3336 121.3667 91421.7127 19.8906 18.2024 WRITING COORDINATES TO DCD FILE AT STEP 60250 PRESSURE: 60300 -166.712 -76.7853 -32.4176 -76.7853 321.287 203.679 -32.4176 203.679 -281.577 GPRESSURE: 60300 -119.731 -121.03 -61.0569 -43.2485 306.545 292.188 12.4769 208.973 -183.166 PRESSAVG: 60300 -248.633 96.7433 -135.738 96.7433 350.267 -107.712 -135.738 -107.712 -107.577 GPRESSAVG: 60300 -245.78 93.4647 -140.221 99.0296 348.411 -107.311 -126.997 -107.793 -107.295 ENERGY: 60300 46.9603 133.4682 321.5920 0.0000 -32013.9523 3097.2883 0.0000 0.0000 5567.7590 -22846.8844 300.5926 -28414.6434 -22832.5999 300.2062 -42.3338 1.2163 91085.7964 -1.9809 -1.5543 PRESSURE: 60400 343.364 -70.7199 23.3589 -70.7199 -93.0977 36.4979 23.3589 36.4979 310.272 GPRESSURE: 60400 447.053 -299.22 320.69 143.799 -0.81759 -149.17 -117.159 67.3183 223.115 PRESSAVG: 60400 -83.668 -35.4452 12.4123 -35.4452 121.705 39.5554 12.4123 39.5554 36.7213 GPRESSAVG: 60400 -91.4742 -35.9012 9.60538 -41.5961 125.398 27.4237 11.6519 39.2954 43.5855 ENERGY: 60400 62.1197 123.3504 320.5435 0.0000 -31932.5989 3152.1436 0.0000 0.0000 5496.6862 -22777.7555 296.7555 -28274.4417 -22763.8355 301.8879 186.8459 223.1168 90797.9382 24.9194 25.8364 PRESSURE: 60500 276.965 -245.957 109.872 -245.957 -212.502 98.6818 109.872 98.6818 -5.50214 GPRESSURE: 60500 403.305 -179.897 9.92194 -239.447 -165.271 39.6042 249.152 206.143 -62.5068 PRESSAVG: 60500 14.9448 -148.189 118.305 -148.189 -109.071 79.6196 118.305 79.6196 104.291 GPRESSAVG: 60500 13.569 -133.485 111.95 -156.933 -109.169 93.6001 121.914 75.2502 103.633 ENERGY: 60500 65.1294 154.6701 317.2468 0.0000 -32002.5234 3120.6528 0.0000 0.0000 5533.4208 -22811.4034 298.7388 -28344.8242 -22793.7503 298.5646 19.6534 58.5089 90420.8744 3.3882 2.6778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 WRITING COORDINATES TO DCD FILE AT STEP 60500 WRITING COORDINATES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60600 182.439 -162.51 29.1725 -162.51 434.893 -322.224 29.1725 -322.224 496.956 GPRESSURE: 60600 158.969 -23.184 119.65 -41.3229 407.261 -245.84 13.1457 -358.328 650.441 PRESSAVG: 60600 98.0157 -20.2072 2.97869 -20.2072 -77.8262 0.978887 2.97869 0.978887 26.5499 GPRESSAVG: 60600 103.881 -28.2989 7.02156 -17.3762 -81.3912 6.68478 4.69959 -6.65764 25.4759 ENERGY: 60600 63.8543 155.9179 318.0224 0.0000 -32105.0939 3173.3871 0.0000 0.0000 5609.9543 -22783.9579 302.8707 -28393.9123 -22771.7049 299.6375 371.4295 405.5569 90409.3856 15.5798 15.9886 PRESSURE: 60700 -395.009 166.378 -14.3622 166.378 -154.531 -281.389 -14.3622 -281.389 535.136 GPRESSURE: 60700 -439.203 344.993 -128.509 -27.2756 -67.8071 -391.602 -78.6416 -120.516 621.919 PRESSAVG: 60700 93.9272 -67.1801 3.40459 -67.1801 47.1615 -160.375 3.40459 -160.375 -54.057 GPRESSAVG: 60700 89.7707 -70.2366 4.05546 -56.9465 50.9491 -183.198 -3.8609 -141.06 -52.7156 ENERGY: 60700 63.1173 141.2556 323.5149 0.0000 -31924.8223 3000.2255 0.0000 0.0000 5433.8399 -22962.8692 293.3626 -28396.7091 -22955.4951 299.3911 -4.8013 38.3030 89863.2590 29.0106 29.3347 WRITING COORDINATES TO DCD FILE AT STEP 60750 PRESSURE: 60800 -135.953 -291.514 -126.269 -291.514 119.006 -269.911 -126.269 -269.911 -347.419 GPRESSURE: 60800 -91.5744 -378.537 -194.377 -179.564 88.5275 -413.747 -28.0299 -200.616 -256.884 PRESSAVG: 60800 -39.3393 -102.023 -51.2924 -102.023 -220.55 -150.384 -51.2924 -150.384 194.936 GPRESSAVG: 60800 -38.6835 -108.601 -57.1753 -104.081 -217.704 -128.701 -55.0751 -161.657 192.385 ENERGY: 60800 61.4567 139.7111 325.9340 0.0000 -32088.3720 3070.0556 0.0000 0.0000 5500.8817 -22990.3329 296.9820 -28491.2147 -22979.0460 295.5219 -121.4550 -86.6436 90694.4132 -21.6513 -21.3339 PRESSURE: 60900 70.7865 -261.366 250.984 -261.366 -3.84286 220.341 250.984 220.341 133.996 GPRESSURE: 60900 105.91 -411.642 199.121 -287.649 -2.40833 153.889 147.681 332.259 200.251 PRESSAVG: 60900 208.854 -48.3143 61.3263 -48.3143 -146.88 -12.2326 61.3263 -12.2326 -21.5111 GPRESSAVG: 60900 203.699 -42.8909 66.9646 -55.6395 -144.706 -18.2623 52.4679 -13.789 -16.8871 ENERGY: 60900 58.6428 133.8638 319.2564 0.0000 -32162.7568 3161.8863 0.0000 0.0000 5502.5959 -22986.5116 297.0746 -28489.1076 -22971.2696 296.5516 66.9800 101.2510 90558.2534 13.4876 14.0351 PRESSURE: 61000 -435.92 371.228 118.772 371.228 -524.508 -30.9288 118.772 -30.9288 467.845 GPRESSURE: 61000 -457.132 347.651 248.064 220.535 -398.692 -249.301 -29.0754 -77.7721 456.081 PRESSAVG: 61000 -62.6643 73.4224 189.399 73.4224 -10.189 73.5726 189.399 73.5726 73.1537 GPRESSAVG: 61000 -56.4164 75.3121 190.252 77.8933 -10.2399 63.8162 195.409 73.0194 67.08 TIMING: 61000 CPU: 11638.1, 0.174347/step Wall: 15512.3, 0.207009/step, 25.3011 hours remaining, 23.960129 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: 61000 63.2585 145.5400 324.8803 0.0000 -32137.2334 3082.8575 0.0000 0.0000 5595.0019 -22925.6952 302.0634 -28520.6971 -22915.2863 299.0571 -164.1939 -133.2477 90918.3336 0.1001 0.1412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 61000 WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61100 -382.371 158.709 -22.8542 158.709 -6.62129 -15.3334 -22.8542 -15.3334 -775.55 GPRESSURE: 61100 -302.696 216.303 130.501 88.7637 -7.84637 139.126 -87.1966 -139.22 -754.206 PRESSAVG: 61100 -95.1287 48.5202 -3.42604 48.5202 127.464 -23.4424 -3.42604 -23.4424 -98.4985 GPRESSAVG: 61100 -93.6546 41.8967 -7.62139 52.6017 123.945 -24.0639 8.04301 -34.8941 -98.3182 ENERGY: 61100 66.5506 139.1343 324.0395 0.0000 -32124.3094 3048.7650 0.0000 0.0000 5638.8615 -22906.9584 304.4313 -28545.8199 -22890.3141 299.1862 -388.1809 -354.9160 91053.3451 -22.0544 -22.6759 PRESSURE: 61200 -370.486 242.312 -385.127 242.312 -181.176 -40.6498 -385.127 -40.6498 -190.981 GPRESSURE: 61200 -324.356 -51.9678 -252.508 337.097 -86.2306 102.922 -291.68 2.44945 -217.509 PRESSAVG: 61200 64.4512 -26.0039 -66.9904 -26.0039 -167.251 -117.622 -66.9904 -117.622 14.7705 GPRESSAVG: 61200 65.542 -33.4445 -57.3032 -26.7327 -162.547 -106.218 -77.8975 -117.305 7.57592 ENERGY: 61200 56.1746 130.3081 327.5708 0.0000 -32159.2747 3090.1615 0.0000 0.0000 5671.8930 -22883.1666 306.2146 -28555.0596 -22864.7783 301.0157 -247.5478 -209.3654 91283.8913 -29.3430 -29.8099 WRITING COORDINATES TO DCD FILE AT STEP 61250 PRESSURE: 61300 54.784 -40.1036 352.035 -40.1036 -59.4579 155.169 352.035 155.169 210.335 GPRESSURE: 61300 184.003 -239.35 119.127 -87.6941 -93.777 358.479 388.626 53.1508 189.885 PRESSAVG: 61300 5.59498 23.631 84.3769 23.631 -126.356 160.992 84.3769 160.992 126.62 GPRESSAVG: 61300 2.86212 34.3853 62.8685 13.0609 -138.846 150.964 100.963 160.174 139.4 ENERGY: 61300 49.7165 146.7396 325.1372 0.0000 -32062.3174 3110.6245 0.0000 0.0000 5575.9549 -22854.1449 301.0351 -28430.0997 -22846.6010 298.7945 68.5538 93.3701 91128.4469 1.9532 1.1386 PRESSURE: 61400 -374.982 -56.3033 -177.652 -56.3033 -472.314 -231.839 -177.652 -231.839 -72.8027 GPRESSURE: 61400 -348.182 -69.7525 -47.4024 -137.162 -362.068 -76.9363 -340.248 -272.465 -120.936 PRESSAVG: 61400 -37.6746 38.6207 -40.9169 38.6207 -49.9105 -7.09038 -40.9169 -7.09038 121.263 GPRESSAVG: 61400 -35.7666 39.4017 -31.6379 46.4227 -46.4809 -15.8418 -51.8326 11.213 119.159 ENERGY: 61400 65.2762 142.7837 320.3656 0.0000 -31955.0066 3058.0980 0.0000 0.0000 5519.0276 -22849.4554 297.9617 -28368.4831 -22841.9520 300.4183 -306.6996 -277.0620 91324.8031 11.2258 12.3037 PRESSURE: 61500 -552.162 -199.716 400.4 -199.716 -360.172 -132.467 400.4 -132.467 -780.801 GPRESSURE: 61500 -515.878 -206.304 510.353 -116.483 -372.58 -109.667 248.198 -9.75768 -706.028 PRESSAVG: 61500 106.9 32.6723 -5.22727 32.6723 -45.4621 47.7357 -5.22727 47.7357 -62.8188 GPRESSAVG: 61500 102.854 26.2823 -0.196688 36.6219 -36.659 56.0131 -0.356444 41.3091 -66.6531 ENERGY: 61500 69.3059 138.7581 327.1516 0.0000 -31984.0905 3039.1023 0.0000 0.0000 5561.6570 -22848.1156 300.2632 -28409.7726 -22833.5223 298.7972 -564.3784 -531.4954 91445.9054 -0.4604 -0.1526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE AT STEP 61500 WRITING COORDINATES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61600 35.575 -31.2865 -52.5516 -31.2865 58.6956 -129.406 -52.5516 -129.406 7.7331 GPRESSURE: 61600 106.529 -37.8375 -182.344 -165.069 97.5862 -120.551 93.7777 24.5309 9.40351 PRESSAVG: 61600 -345.33 22.4005 53.3739 22.4005 -84.4499 185.444 53.3739 185.444 347.239 GPRESSAVG: 61600 -338.82 22.6991 52.5733 5.9751 -89.1998 179.787 56.2245 188.784 349.415 ENERGY: 61600 68.5591 134.5490 322.2688 0.0000 -32039.2511 3149.7292 0.0000 0.0000 5518.7002 -22845.4449 297.9440 -28364.1451 -22826.5962 300.4761 34.0012 71.1729 90854.9942 -27.5137 -26.2017 PRESSURE: 61700 -529 121.298 487.315 121.298 605.168 -410.674 487.315 -410.674 104.593 GPRESSURE: 61700 -519.929 14.6557 519.229 117.796 604.541 -289.676 521.716 -494.235 229.974 PRESSAVG: 61700 -201.222 -0.528777 -38.4617 -0.528777 197.935 -175.259 -38.4617 -175.259 31.4753 GPRESSAVG: 61700 -197.795 3.90457 -38.3385 6.16866 196.113 -171.436 -46.1265 -177.01 33.2028 ENERGY: 61700 62.6055 135.1482 315.1486 0.0000 -31991.3993 3122.5408 0.0000 0.0000 5491.4768 -22864.4795 296.4743 -28355.9563 -22853.7507 300.8440 60.2539 104.8620 90786.9487 9.3960 10.5069 WRITING COORDINATES TO DCD FILE AT STEP 61750 PRESSURE: 61800 34.107 102.791 189.957 102.791 384.012 -56.7715 189.957 -56.7715 702.539 GPRESSURE: 61800 118.878 -54.9824 269.239 77.625 450.302 -33.8892 146.479 102.302 676.373 PRESSAVG: 61800 -215.675 37.1283 97.8835 37.1283 53.2444 -129.523 97.8835 -129.523 180.95 GPRESSAVG: 61800 -219.121 33.7797 99.091 37.4539 54.7259 -122.39 97.3932 -130.094 179.811 ENERGY: 61800 56.0515 151.0826 315.3878 0.0000 -32111.5545 3208.5503 0.0000 0.0000 5609.7713 -22770.7110 302.8608 -28380.4823 -22766.9465 301.4442 373.5527 415.1845 90646.1889 6.1733 5.1389 PRESSURE: 61900 -329.364 -187.042 295.658 -187.042 -364.768 -20.8007 295.658 -20.8007 -285.614 GPRESSURE: 61900 -189.308 -153.153 151.894 -196.492 -270.833 96.0513 555.125 -17.2862 -339.333 PRESSAVG: 61900 -172.542 -41.9595 21.5005 -41.9595 96.5623 -179.339 21.5005 -179.339 54.5704 GPRESSAVG: 61900 -170.328 -36.0502 19.3551 -55.2465 97.557 -190.713 32.2494 -169.949 54.4499 ENERGY: 61900 63.0722 137.6485 315.4617 0.0000 -31915.6637 2994.2795 0.0000 0.0000 5613.3522 -22791.8497 303.0541 -28405.2019 -22776.2376 301.5855 -326.5820 -266.4911 90734.8493 -7.1364 -6.1070 PRESSURE: 62000 -137.418 -79.6539 38.3614 -79.6539 -149.527 -308.539 38.3614 -308.539 251.939 GPRESSURE: 62000 -82.9416 -6.30354 -78.3534 -31.0984 -285.573 -77.1854 183.788 -128.251 423.692 PRESSAVG: 62000 -53.8382 -106.953 51.0935 -106.953 29.6163 38.9765 51.0935 38.9765 -30.6719 GPRESSAVG: 62000 -53.4478 -105.131 51.5358 -94.7121 29.7868 41.7827 45.9777 27.8612 -34.1832 TIMING: 62000 CPU: 11815.2, 0.177051/step Wall: 15749.1, 0.236803/step, 28.8768 hours remaining, 23.704391 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: 62000 51.4562 154.9736 320.0905 0.0000 -31921.7938 3076.1073 0.0000 0.0000 5520.8852 -22798.2810 298.0620 -28319.1662 -22786.7898 301.1140 -11.6689 18.3923 90931.0978 -18.2979 -19.2814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 62000 WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62100 -461.262 463.225 5.4301 463.225 405.372 -273.808 5.4301 -273.808 494.403 GPRESSURE: 62100 -413.354 396.491 -85.7895 543.081 445.738 -257.632 373.942 -224.923 540.716 PRESSAVG: 62100 9.28391 -15.7937 200.407 -15.7937 -36.4924 -61.6965 200.407 -61.6965 -48.6419 GPRESSAVG: 62100 3.23394 -25.1689 200.38 -10.271 -35.6322 -74.6456 194.774 -55.0673 -40.7701 ENERGY: 62100 53.3207 136.8458 321.2254 0.0000 -32130.5269 3177.2354 0.0000 0.0000 5574.8211 -22867.0785 300.9739 -28441.8997 -22853.3272 300.6074 146.1708 191.0332 90899.4373 -25.2835 -24.3895 LDB: ============= START OF LOAD BALANCING ============== 15782.6 LDB: ============== END OF LOAD BALANCING =============== 15782.6 LDB: ============= START OF LOAD BALANCING ============== 15793.7 LDB: TIME 15793.7 LOAD: AVG 9.53564 MAX 9.99712 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.84552 LDB: TIME 15793.7 LOAD: AVG 9.53564 MAX 9.99712 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.84552 LDB: ============== END OF LOAD BALANCING =============== 15793.7 PRESSURE: 62200 -448.678 326.045 -123.588 326.045 -179.924 242.532 -123.588 242.532 -207.907 GPRESSURE: 62200 -383.777 373.816 13.9383 384.716 -136.577 -110.575 -219.624 262.798 -185.587 PRESSAVG: 62200 37.9597 230.188 68.5959 230.188 -143.289 33.1557 68.5959 33.1557 143.391 GPRESSAVG: 62200 39.0852 233.175 68.8835 221.113 -141.361 30.6187 76.4545 33.2589 141.766 ENERGY: 62200 70.6933 138.7692 318.0370 0.0000 -31952.1610 3032.9850 0.0000 0.0000 5525.7631 -22865.9133 298.3253 -28391.6765 -22853.1567 300.4118 -278.8361 -235.3141 91111.4477 12.6871 13.1633 WRITING COORDINATES TO DCD FILE AT STEP 62250 PRESSURE: 62300 244.164 -96.568 -266.262 -96.568 -102.806 -139.387 -266.262 -139.387 -103.715 GPRESSURE: 62300 268.244 -315.429 -169.565 -116.286 -108.565 -231.743 -76.2246 -120.899 -61.5599 PRESSAVG: 62300 -100.611 86.9693 -53.1434 86.9693 -22.8452 -107.844 -53.1434 -107.844 127.29 GPRESSAVG: 62300 -99.3044 90.4463 -56.3148 80.0316 -19.5697 -97.1571 -52.9783 -112.896 122.656 ENERGY: 62300 62.4878 155.3450 319.7794 0.0000 -32029.6561 3089.8738 0.0000 0.0000 5581.6653 -22820.5048 301.3434 -28402.1701 -22813.3950 301.0862 12.5476 32.7064 91068.3723 1.2782 1.2608 PRESSURE: 62400 45.9084 167.486 15.4307 167.486 289.361 -155.552 15.4307 -155.552 103.219 GPRESSURE: 62400 147.299 130.669 -62.2052 142.269 280.657 -244.258 38.442 -87.4747 118.184 PRESSAVG: 62400 233.345 99.7017 37.4818 99.7017 -147.121 -78.8048 37.4818 -78.8048 -127.773 GPRESSAVG: 62400 228.815 99.2698 54.6823 103.982 -147.37 -80.1289 26.0958 -77.4927 -124.124 ENERGY: 62400 59.1712 145.1554 316.9762 0.0000 -32072.1762 3138.0957 0.0000 0.0000 5573.0729 -22839.7048 300.8795 -28412.7777 -22817.8669 302.1787 146.1631 182.0467 90826.0130 -13.8499 -14.2266 PRESSURE: 62500 498.33 241.674 -72.5517 241.674 169.59 54.8174 -72.5517 54.8174 207.814 GPRESSURE: 62500 641.611 182.418 47.8656 175.362 152.347 41.1391 -131.329 122.177 187.226 PRESSAVG: 62500 22.4355 22.3014 -26.8767 22.3014 -41.4758 -153.181 -26.8767 -153.181 -1.65276 GPRESSAVG: 62500 28.7604 33.1955 -36.1062 17.9889 -43.5868 -149.127 -15.1878 -148.418 -7.65037 ENERGY: 62500 59.0256 131.1971 313.8469 0.0000 -32185.7518 3220.5314 0.0000 0.0000 5615.8137 -22845.3369 303.1870 -28461.1507 -22831.4705 299.7501 291.9112 327.0615 90841.6733 -6.8977 -7.4923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62600 668.268 349.679 -274.861 349.679 -470.036 198.885 -274.861 198.885 317.257 GPRESSURE: 62600 620.792 337.043 -223.98 363.538 -329.158 187.124 -321.132 394.966 326.37 PRESSAVG: 62600 -13.3656 317.889 -59.0818 317.889 -113.309 -31.7468 -59.0818 -31.7468 155.332 GPRESSAVG: 62600 -20.4407 311.706 -64.7188 317.536 -106.983 -33.1471 -52.7832 -25.3387 155.317 ENERGY: 62600 60.3138 138.5412 326.2121 0.0000 -32167.6245 3167.0550 0.0000 0.0000 5544.8222 -22930.6801 299.3543 -28475.5023 -22920.8889 301.1657 171.8297 206.0014 90753.6836 9.5522 9.2977 PRESSURE: 62700 101.364 1.51521 -159.717 1.51521 -584.15 -56.8662 -159.717 -56.8662 -123.444 GPRESSURE: 62700 -38.3923 -337.621 -233.707 73.5838 -427.69 -19.5241 -208.504 74.0905 -60.3984 PRESSAVG: 62700 178.639 24.0608 -94.1511 24.0608 -100.443 -34.143 -94.1511 -34.143 -83.5362 GPRESSAVG: 62700 181.465 14.3232 -83.205 29.8126 -104.648 -46.2809 -107.225 -30.7434 -88.4588 ENERGY: 62700 59.7211 118.1208 319.7970 0.0000 -32086.4810 3059.6191 0.0000 0.0000 5572.9403 -22956.2826 300.8723 -28529.2229 -22942.7191 299.3412 -202.0767 -175.4935 90978.5774 -1.7802 -3.8808 WRITING COORDINATES TO DCD FILE AT STEP 62750 PRESSURE: 62800 518.048 -183.073 309.648 -183.073 44.8941 -3.39617 309.648 -3.39617 119.506 GPRESSURE: 62800 558.804 -30.068 337.623 -221.714 116.925 79.6045 54.5226 -147.915 182.764 PRESSAVG: 62800 208.013 128.862 25.1004 128.862 -141.023 12.0058 25.1004 12.0058 -40.7698 GPRESSAVG: 62800 207.982 131.707 10.9705 121.339 -139.403 20.7116 43.92 8.13728 -39.7881 ENERGY: 62800 67.9756 124.0950 322.2250 0.0000 -32199.1743 3218.1854 0.0000 0.0000 5527.9961 -22938.6970 298.4459 -28466.6931 -22922.4421 298.0294 227.4827 286.1644 90381.3561 8.7399 9.5968 PRESSURE: 62900 -167.285 7.49005 387.891 7.49005 -72.9666 210.588 387.891 210.588 96.0002 GPRESSURE: 62900 -90.225 -68.8652 626.638 56.8856 -47.4454 194.494 248.881 230.96 131.212 PRESSAVG: 62900 122.578 28.4342 186.443 28.4342 -167.204 17.9391 186.443 17.9391 81.4626 GPRESSAVG: 62900 121.941 33.3498 191.481 34.5784 -166.488 22.7976 180.011 6.84063 81.2269 ENERGY: 62900 59.6997 122.9928 317.9218 0.0000 -32244.5096 3158.5852 0.0000 0.0000 5522.5945 -23062.7156 298.1543 -28585.3101 -23046.3767 298.8066 -48.0837 -2.1527 90916.8806 12.2787 12.2268 PRESSURE: 63000 205.336 401.337 -89.256 401.337 575.319 20.1783 -89.256 20.1783 -401.609 GPRESSURE: 63000 330.126 417.363 -146.114 24.8613 647.569 17.2708 -156.89 4.45027 -470.483 PRESSAVG: 63000 -69.2018 -21.3313 84.0445 -21.3313 173.978 13.0832 84.0445 13.0832 -55.5934 GPRESSAVG: 63000 -71.1903 -24.6635 87.968 -25.2733 176.149 16.3553 80.7404 30.219 -52.2758 TIMING: 63000 CPU: 11998.7, 0.183495/step Wall: 16013.1, 0.264052/step, 32.1263 hours remaining, 23.561844 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: 63000 61.6426 145.5017 317.1933 0.0000 -32152.3332 3179.7058 0.0000 0.0000 5477.5522 -22970.7376 295.7225 -28448.2898 -22953.1961 298.6813 126.3487 169.0708 90119.0772 16.3942 17.5608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 63000 WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63100 234.564 235.163 415.86 235.163 -281.958 195.843 415.86 195.843 -478.031 GPRESSURE: 63100 241.345 117.837 472.241 333.483 -197.12 146.783 248.276 -7.42237 -454.205 PRESSAVG: 63100 -22.2734 180.82 116.263 180.82 21.3569 25.0345 116.263 25.0345 -84.5314 GPRESSAVG: 63100 -16.1189 181.802 124.187 176.998 18.4215 22.8883 112.948 26.4062 -88.2461 ENERGY: 63100 55.9383 131.2086 322.7068 0.0000 -32082.7670 3082.3927 0.0000 0.0000 5530.4415 -22960.0791 298.5779 -28490.5206 -22942.8435 298.0482 -175.1419 -136.6602 91005.8601 -28.4826 -28.6479 PRESSURE: 63200 225.521 -235.799 -288.203 -235.799 -21.1792 -183.242 -288.203 -183.242 53.0504 GPRESSURE: 63200 300.107 -97.376 -152.079 -355.073 -32.1565 -181.313 -161.756 -202.633 84.3444 PRESSAVG: 63200 -84.9014 -3.60887 76.2025 -3.60887 83.2451 -129.58 76.2025 -129.58 -20.7198 GPRESSAVG: 63200 -83.0877 -2.41059 73.0183 -1.05008 80.3371 -124.468 71.9555 -138.737 -20.8026 ENERGY: 63200 60.7916 140.2561 322.6452 0.0000 -32042.6831 3087.2691 0.0000 0.0000 5470.5189 -22961.2022 295.3428 -28431.7211 -22949.2688 299.4121 85.7973 117.4318 90137.2376 -7.4587 -7.8511 WRITING COORDINATES TO DCD FILE AT STEP 63250 PRESSURE: 63300 -213.384 92.7322 129.012 92.7322 870.444 236.115 129.012 236.115 -341.739 GPRESSURE: 63300 -155.072 -7.32252 151.295 242.684 861.758 157.722 177.224 269.368 -269.666 PRESSAVG: 63300 220.889 -73.1099 -27.2501 -73.1099 -145.526 -20.0069 -27.2501 -20.0069 -14.3602 GPRESSAVG: 63300 213.072 -71.8455 -37.5998 -72.0976 -143.663 -32.5612 -6.07626 -11.0839 -12.4346 ENERGY: 63300 61.3732 130.3668 323.6081 0.0000 -32054.5790 3088.7089 0.0000 0.0000 5497.7382 -22952.7839 296.8123 -28450.5220 -22943.4169 294.9218 105.1070 145.6736 89963.5696 20.3343 18.9912 PRESSURE: 63400 -22.6296 -55.7449 13.2721 -55.7449 -598.024 -90.8415 13.2721 -90.8415 -121.89 GPRESSURE: 63400 78.7108 -184.366 171.274 53.9608 -605.13 -162.286 -281.1 -50.9514 -71.2784 PRESSAVG: 63400 34.193 -26.2903 -103.481 -26.2903 -13.2897 38.1395 -103.481 38.1395 29.6771 GPRESSAVG: 63400 37.1857 -37.9273 -101.572 -30.7202 -11.1076 44.239 -123.229 37.3646 29.3092 ENERGY: 63400 72.4715 133.2706 318.9184 0.0000 -31996.9385 3016.1142 0.0000 0.0000 5597.9956 -22858.1681 302.2250 -28456.1637 -22844.1307 298.1505 -247.5146 -199.2326 90229.7485 16.8601 18.4625 PRESSURE: 63500 425.911 402.317 -67.0079 402.317 -55.0286 -141.775 -67.0079 -141.775 689.507 GPRESSURE: 63500 553.007 468.918 -314.479 453.278 60.1197 -169.754 -23.2602 -121.837 584.208 PRESSAVG: 63500 63.8591 65.0893 -195.507 65.0893 17.3525 -88.1025 -195.507 -88.1025 27.1134 GPRESSAVG: 63500 67.7638 67.0465 -193.794 66.0066 14.8079 -90.693 -190.157 -85.5224 25.7981 ENERGY: 63500 45.1116 138.2113 320.5638 0.0000 -32053.9037 3123.6049 0.0000 0.0000 5493.4711 -22932.9411 296.5820 -28426.4122 -22920.5095 300.1520 353.4633 399.1117 89989.8040 36.1083 36.1233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 WRITING COORDINATES TO DCD FILE AT STEP 63500 WRITING COORDINATES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63600 -97.6055 42.2886 -370.851 42.2886 -321.798 -44.6449 -370.851 -44.6449 -550.647 GPRESSURE: 63600 -65.9019 -106.805 -348.47 -83.6667 -305.407 -90.0645 -453.666 123.658 -481.332 PRESSAVG: 63600 -94.8321 62.2405 -129.405 62.2405 46.4248 43.9227 -129.405 43.9227 225.291 GPRESSAVG: 63600 -96.9904 67.3626 -121.564 64.011 46.3091 44.0481 -126.771 38.8722 226.772 ENERGY: 63600 64.1684 123.0556 319.6655 0.0000 -32076.7076 3055.8968 0.0000 0.0000 5573.3455 -22940.5758 300.8942 -28513.9213 -22924.2116 298.8364 -323.3501 -284.2135 90744.4818 58.9613 58.6970 PRESSURE: 63700 373.679 139.691 -96.2635 139.691 -53.3572 -7.8392 -96.2635 -7.8392 1.6794 GPRESSURE: 63700 532.926 -110.437 -153.043 330.508 -81.7449 -23.7937 -122.105 30.6146 -15.5145 PRESSAVG: 63700 -27.7103 63.7476 56.6177 63.7476 -38.8747 -19.554 56.6177 -19.554 44.4957 GPRESSAVG: 63700 -31.7815 54.0986 39.7749 65.5602 -35.4949 -15.8225 57.2035 -32.4156 44.2885 ENERGY: 63700 67.3516 128.7674 317.4431 0.0000 -32153.6019 3161.8850 0.0000 0.0000 5600.2641 -22877.8907 302.3475 -28478.1548 -22864.1608 300.6354 107.3338 145.2223 90256.2783 -7.3631 -7.6626 WRITING COORDINATES TO DCD FILE AT STEP 63750 PRESSURE: 63800 -67.9351 76.4342 102.274 76.4342 -284.262 -46.1751 102.274 -46.1751 -171.198 GPRESSURE: 63800 32.3101 183.045 -42.3375 68.4362 -367.96 -158.462 163.33 -143.3 -115.509 PRESSAVG: 63800 52.5186 186.115 -205.922 186.115 -37.3583 137.065 -205.922 137.065 69.0753 GPRESSAVG: 63800 51.5738 193.227 -190.037 177.393 -35.3633 133.264 -203.565 146.495 66.8616 ENERGY: 63800 59.2230 139.7240 320.4300 0.0000 -31951.0493 3027.3518 0.0000 0.0000 5599.3587 -22804.9619 302.2986 -28404.3206 -22797.0801 301.5048 -174.4650 -150.3864 90639.2721 28.0785 27.6907 PRESSURE: 63900 58.6909 300.14 -158.089 300.14 136.853 336.959 -158.089 336.959 -470.464 GPRESSURE: 63900 127.421 174.922 -349.393 477.995 198.261 229.113 109.087 457.873 -548.431 PRESSAVG: 63900 67.3641 42.9951 57.9594 42.9951 89.598 -91.138 57.9594 -91.138 -75.8825 GPRESSAVG: 63900 70.6868 47.5237 43.0396 48.1236 90.5619 -91.2066 63.3712 -100.716 -76.78 ENERGY: 63900 53.0628 116.4196 325.1380 0.0000 -31962.2817 3039.2124 0.0000 0.0000 5538.8240 -22889.6248 299.0305 -28428.4488 -22868.9759 299.5532 -91.6400 -74.2498 90658.1689 27.0265 28.1562 PRESSURE: 64000 -424.683 -360.947 -112.745 -360.947 167.166 241.279 -112.745 241.279 267.254 GPRESSURE: 64000 -350.457 -428.736 -73.6198 -269.486 151.353 402.075 -117.071 117.822 296.348 PRESSAVG: 64000 -158.417 -72.8712 164.712 -72.8712 -11.8661 -57.9622 164.712 -57.9622 68.4839 GPRESSAVG: 64000 -158.438 -82.4011 169.672 -66.914 -16.8622 -62.9786 166.688 -52.0452 75.9216 TIMING: 64000 CPU: 12174.8, 0.176147/step Wall: 16265.9, 0.252732/step, 30.6788 hours remaining, 23.704758 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: 64000 55.3503 135.5820 319.2346 0.0000 -31929.1471 3096.3738 0.0000 0.0000 5526.3079 -22796.2985 298.3548 -28322.6064 -22774.7737 297.3484 3.2453 32.4147 91273.6710 -33.9331 -33.1263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 64000 WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64100 607.429 -32.9864 -317.361 -32.9864 90.5267 -19.2628 -317.361 -19.2628 32.8786 GPRESSURE: 64100 484.455 -199.21 -195.848 -98.312 189.066 -136.948 -515.502 -26.2716 125.468 PRESSAVG: 64100 71.7128 192.818 60.299 192.818 64.9577 6.1388 60.299 6.1388 -57.1824 GPRESSAVG: 64100 67.5698 196.216 62.6114 195.715 69.7882 7.71148 51.7255 8.33259 -57.0587 ENERGY: 64100 63.7688 136.1328 324.9451 0.0000 -32159.4847 3232.6990 0.0000 0.0000 5589.2906 -22812.6484 301.7551 -28401.9390 -22804.2604 301.6972 243.6114 266.3297 91155.5636 26.4961 26.7664 LDB: ============= START OF LOAD BALANCING ============== 16314.6 LDB: ============== END OF LOAD BALANCING =============== 16314.6 LDB: ============= START OF LOAD BALANCING ============== 16329.9 LDB: TIME 16329.9 LOAD: AVG 10.7005 MAX 11.5588 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.60362 LDB: TIME 16329.9 LOAD: AVG 10.7005 MAX 11.2303 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.60362 LDB: ============== END OF LOAD BALANCING =============== 16329.9 PRESSURE: 64200 -165.171 -567.078 275.228 -567.078 -753.482 -15.2753 275.228 -15.2753 -411.498 GPRESSURE: 64200 -96.8487 -542.238 189.327 -534.199 -667.4 -125.641 339.801 -118.423 -445.555 PRESSAVG: 64200 17.1155 -218.261 23.2162 -218.261 86.4347 -47.5442 23.2162 -47.5442 -151.978 GPRESSAVG: 64200 25.061 -218.412 17.3905 -232.018 83.7967 -48.0541 39.0926 -51.2074 -154.269 ENERGY: 64200 67.5748 147.9675 324.0602 0.0000 -31863.2744 2966.9831 0.0000 0.0000 5562.1864 -22794.5025 300.2918 -28356.6889 -22777.1451 299.5673 -443.3837 -403.2678 91604.9650 -16.1426 -15.1370 WRITING COORDINATES TO DCD FILE AT STEP 64250 PRESSURE: 64300 -176.048 -110.642 -238.302 -110.642 160.33 -347.754 -238.302 -347.754 95.8586 GPRESSURE: 64300 -180.8 -129.344 -241.178 -111.692 273.452 -389.496 -82.1024 -302.726 101.43 PRESSAVG: 64300 119.855 -178.946 -33.7151 -178.946 22.8387 -66.037 -33.7151 -66.037 -101.978 GPRESSAVG: 64300 113.141 -173.247 -43.4617 -179.714 26.2436 -60.5181 -32.1817 -73.4304 -97.1912 ENERGY: 64300 60.7889 126.7126 316.3570 0.0000 -31910.4132 3085.8434 0.0000 0.0000 5611.8212 -22708.8901 302.9715 -28320.7113 -22701.7527 302.4248 26.7135 64.6940 91236.5743 13.5722 14.0643 PRESSURE: 64400 -19.2523 136.999 18.8116 136.999 -769.548 4.74906 18.8116 4.74906 338.908 GPRESSURE: 64400 -23.3912 157.975 -17.326 74.1948 -623.776 116.858 140.381 20.2989 260.527 PRESSAVG: 64400 -119.358 -88.0457 -28.4986 -88.0457 160.713 -25.0738 -28.4986 -25.0738 17.3812 GPRESSAVG: 64400 -117.027 -92.504 -19.9818 -83.4195 159.035 -24.89 -38.1766 -23.115 17.4714 ENERGY: 64400 67.8537 144.1535 316.6937 0.0000 -32032.7823 3079.6157 0.0000 0.0000 5574.3576 -22850.1081 300.9489 -28424.4657 -22841.3891 298.7653 -149.9641 -128.8802 91140.3972 19.5787 19.8265 PRESSURE: 64500 -422.091 -252.665 328.685 -252.665 355.333 -415.367 328.685 -415.367 -386.874 GPRESSURE: 64500 -279.124 -79.7067 305.232 -432.485 340.505 -454.734 289.601 -476.597 -423.23 PRESSAVG: 64500 -271.124 -37.9408 3.24546 -37.9408 270.415 -99.2033 3.24546 -99.2033 -54.6651 GPRESSAVG: 64500 -273.513 -33.9218 7.63328 -47.5003 270.993 -101.637 2.98265 -95.1587 -56.568 ENERGY: 64500 57.0656 148.3768 320.2817 0.0000 -31931.5638 3068.5720 0.0000 0.0000 5458.9585 -22878.3091 294.7187 -28337.2676 -22872.6906 296.9938 -151.2107 -120.6166 91246.8074 -18.4582 -19.6958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE AT STEP 64500 WRITING COORDINATES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64600 170.805 -20.3094 170.624 -20.3094 208.835 -119.267 170.624 -119.267 -50.336 GPRESSURE: 64600 156.55 142.215 181.968 -26.6953 199.72 -95.9671 -71.9707 -52.2426 69.1935 PRESSAVG: 64600 -160.069 -11.9407 -88.8568 -11.9407 82.4262 24.3422 -88.8568 24.3422 -15.3397 GPRESSAVG: 64600 -160.397 -14.1353 -87.4691 -3.76682 80.4338 24.9867 -89.4821 15.1691 -13.8311 ENERGY: 64600 52.4871 137.5481 323.9551 0.0000 -32090.5986 3133.2697 0.0000 0.0000 5464.7087 -22978.6300 295.0291 -28443.3387 -22963.8771 296.0061 109.7680 141.8211 91106.4681 -30.9942 -31.2648 PRESSURE: 64700 319.561 -333.786 14.2576 -333.786 -44.4979 538.648 14.2576 538.648 -379.453 GPRESSURE: 64700 366.372 -345.793 28.1633 -264.656 36.1311 596.811 2.17675 524.93 -409.995 PRESSAVG: 64700 -19.4558 24.2423 -61.9086 24.2423 77.1067 41.4791 -61.9086 41.4791 -33.7895 GPRESSAVG: 64700 -13.7771 26.5735 -57.9278 24.9546 79.3406 45.2994 -63.0855 48.5074 -45.6892 ENERGY: 64700 50.5367 131.2700 322.9403 0.0000 -31939.6743 3029.9769 0.0000 0.0000 5588.4801 -22816.4704 301.7113 -28404.9505 -22802.8050 297.0970 -34.7968 -2.4975 91039.2222 7.9538 6.6248 WRITING COORDINATES TO DCD FILE AT STEP 64750 PRESSURE: 64800 179.956 122.667 -18.838 122.667 -107.959 122.713 -18.838 122.713 23.5987 GPRESSURE: 64800 367.36 -95.9712 -230.51 281.808 -163.552 125.31 227.745 104.191 -34.3537 PRESSAVG: 64800 137.601 135.958 54.8742 135.958 47.3828 39.3663 54.8742 39.3663 -216.126 GPRESSAVG: 64800 132.419 132.074 52.1314 131.371 42.9505 38.8936 57.5512 27.2026 -209.698 ENERGY: 64800 58.1450 131.6941 322.8665 0.0000 -31980.9830 3107.7636 0.0000 0.0000 5461.6524 -22898.8613 294.8641 -28360.5138 -22891.5662 298.7060 31.8654 56.4848 90939.2251 -10.3809 -11.4431 PRESSURE: 64900 -8.49459 293.117 112.589 293.117 -99.881 -231.642 112.589 -231.642 -607.516 GPRESSURE: 64900 86.1873 446.438 -63.3918 310.347 -0.0313219 -308.388 -27.8398 -71.2377 -662.187 PRESSAVG: 64900 168.53 183.688 -31.279 183.688 67.9073 -31.6812 -31.279 -31.6812 -131.296 GPRESSAVG: 64900 164.394 183.825 -25.963 196.283 70.1024 -39.2557 -36.2338 -14.0653 -128.869 ENERGY: 64900 65.2422 130.3282 323.0934 0.0000 -32144.3295 3063.2856 0.0000 0.0000 5601.4022 -22960.9779 302.4089 -28562.3802 -22951.0343 299.5515 -238.6304 -192.0102 90185.1582 35.0470 35.2093 PRESSURE: 65000 164.167 -59.3557 18.6761 -59.3557 70.607 100.555 18.6761 100.555 -147.96 GPRESSURE: 65000 272.639 211.587 112.931 -140.253 137.279 87.8073 -60.7967 136.238 -113.742 PRESSAVG: 65000 181.102 -67.6636 141.495 -67.6636 -160.077 -8.64397 141.495 -8.64397 -137.044 GPRESSAVG: 65000 179.665 -72.9341 139.505 -78.8058 -160.657 3.04995 150.519 -24.8916 -136.565 TIMING: 65000 CPU: 12355.6, 0.180767/step Wall: 16563.6, 0.297789/step, 36.0655 hours remaining, 23.887222 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: 65000 53.2569 132.7220 322.8522 0.0000 -32077.1125 3110.3830 0.0000 0.0000 5533.2314 -22924.6670 298.7285 -28457.8984 -22907.4290 299.1993 28.9378 98.7252 90449.9301 -38.6730 -39.1859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 65000 WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65100 -625.249 137.152 -169.126 137.152 -214.25 -218.904 -169.126 -218.904 -668.124 GPRESSURE: 65100 -504.292 61.0329 -88.7836 52.6389 -254.619 -130.063 -96.1388 -215.934 -564.205 PRESSAVG: 65100 42.7913 -26.184 -37.3641 -26.184 213.151 -80.2173 -37.3641 -80.2173 -146.217 GPRESSAVG: 65100 41.3417 -30.3013 -38.9829 -24.4383 210.692 -90.8471 -41.2582 -65.2589 -140.554 ENERGY: 65100 63.4177 127.2948 312.7769 0.0000 -31797.6575 2966.2254 0.0000 0.0000 5461.5318 -22866.4110 294.8576 -28327.9428 -22850.7996 299.1137 -502.5411 -441.0384 90899.0781 36.5749 37.1599 PRESSURE: 65200 -168.249 -146.317 -263.827 -146.317 -50.6495 -100.349 -263.827 -100.349 88.0696 GPRESSURE: 65200 -23.9914 -358.724 -324.487 -41.1991 -35.3788 -58.7166 -209.18 -194.452 35.9704 PRESSAVG: 65200 44.0616 -84.2854 -65.0847 -84.2854 -8.92676 -117.936 -65.0847 -117.936 -25.2108 GPRESSAVG: 65200 46.3391 -82.3792 -69.2292 -76.2147 -10.213 -115.597 -63.7522 -120.635 -20.8349 ENERGY: 65200 57.9820 139.9695 323.7969 0.0000 -32153.7178 3116.4887 0.0000 0.0000 5588.0231 -22927.4575 301.6866 -28515.4806 -22913.5319 298.8010 -43.6097 -7.7999 90729.7411 3.3080 5.0971 WRITING COORDINATES TO DCD FILE AT STEP 65250 PRESSURE: 65300 -227.953 28.0648 129.641 28.0648 10.3326 -166.544 129.641 -166.544 -460.73 GPRESSURE: 65300 -99.187 21.1167 -12.0307 -68.5432 7.80982 -447.824 -10.2036 -16.6024 -464.096 PRESSAVG: 65300 79.2564 -103.39 -10.0173 -103.39 50.4262 -86.1549 -10.0173 -86.1549 -172.996 GPRESSAVG: 65300 85.0998 -96.5962 -11.0576 -115.584 53.617 -88.1838 -10.1329 -94.8627 -178.727 ENERGY: 65300 70.7021 130.7464 322.1623 0.0000 -31924.0463 3046.7339 0.0000 0.0000 5548.7432 -22804.9585 299.5660 -28353.7017 -22798.6071 299.0918 -226.1169 -185.1577 90711.3266 -14.4379 -13.3366 PRESSURE: 65400 331.255 -380.742 -266.473 -380.742 206.434 356.718 -266.473 356.718 -634.514 GPRESSURE: 65400 335.963 -228.659 -390.662 -393.609 103.974 419.569 -194.996 484.949 -453.551 PRESSAVG: 65400 93.9476 103.529 -74.2393 103.529 164.471 43.1038 -74.2393 43.1038 -173.187 GPRESSAVG: 65400 85.9811 94.542 -67.5278 116.134 168.421 43.4092 -72.0402 42.6662 -167.447 ENERGY: 65400 62.6963 130.3129 318.7832 0.0000 -32018.4518 3095.6952 0.0000 0.0000 5661.7312 -22749.2331 305.6660 -28410.9642 -22734.3197 302.0956 -32.2750 -4.5381 91342.8237 28.4105 28.9853 PRESSURE: 65500 -249.854 -91.9852 197.804 -91.9852 -362.486 244.802 197.804 244.802 -823.638 GPRESSURE: 65500 -288.669 -142.544 90.1743 -93.724 -253.052 396.101 131.615 -110.347 -728.012 PRESSAVG: 65500 -10.1123 -98.3897 96.7574 -98.3897 72.5316 115.068 96.7574 115.068 -14.2738 GPRESSAVG: 65500 0.334137 -88.5161 100.965 -105.929 64.5234 122.603 90.2146 113.4 -15.7518 ENERGY: 65500 65.9586 138.4110 320.7902 0.0000 -31955.9507 3036.9680 0.0000 0.0000 5555.4575 -22838.3655 299.9285 -28393.8229 -22824.4226 301.8692 -478.6596 -423.2443 91066.2557 16.0485 16.3686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65600 485.018 446.371 153.885 446.371 -67.8598 587.961 153.885 587.961 182.034 GPRESSURE: 65600 472.898 321.598 69.8203 676.585 -33.2978 642.733 278.099 543.093 281.647 PRESSAVG: 65600 189.566 77.3869 -91.5555 77.3869 -152.312 231.68 -91.5555 231.68 -32.4752 GPRESSAVG: 65600 182.278 67.6627 -103.261 78.2762 -141.615 227.246 -83.4981 242.652 -32.4295 ENERGY: 65600 52.4034 153.9534 326.6783 0.0000 -32015.0153 3125.1756 0.0000 0.0000 5604.3029 -22752.5017 302.5656 -28356.8045 -22740.4634 301.4353 199.7307 240.4157 90622.7881 1.5929 2.7444 PRESSURE: 65700 -24.0906 302.655 111.098 302.655 358.276 68.2771 111.098 68.2771 -259.687 GPRESSURE: 65700 -26.5213 65.023 157.991 435.257 419.775 -111.08 158.927 191.764 -170.112 PRESSAVG: 65700 1.22748 -49.0567 170.938 -49.0567 -66.9948 56.1202 170.938 56.1202 -16.1463 GPRESSAVG: 65700 2.85439 -41.9975 184.618 -51.9074 -70.3984 49.7538 158.234 63.9925 -12.8371 ENERGY: 65700 74.9231 127.9499 316.0502 0.0000 -31996.3279 3106.2312 0.0000 0.0000 5525.0710 -22846.1026 298.2880 -28371.1735 -22832.6876 301.9499 24.8328 74.3805 91063.4280 -27.3045 -26.7937 WRITING COORDINATES TO DCD FILE AT STEP 65750 PRESSURE: 65800 282.792 -227.235 65.8093 -227.235 293.162 -180.981 65.8093 -180.981 547.703 GPRESSURE: 65800 301.049 42.9745 36.3632 -339.649 320.561 -145.108 123.69 -143.55 577.117 PRESSAVG: 65800 140.61 -116.046 11.6579 -116.046 -203.201 22.8468 11.6579 22.8468 -116.829 GPRESSAVG: 65800 139.894 -122.623 9.82765 -107.394 -203.65 34.6768 16.3384 5.37622 -114.274 ENERGY: 65800 65.2757 139.8631 326.5421 0.0000 -32238.0572 3260.5406 0.0000 0.0000 5544.8916 -22900.9440 299.3580 -28445.8356 -22893.1010 298.7118 374.5525 399.5756 90408.3107 -59.8067 -59.3433 PRESSURE: 65900 301.683 365.61 -72.9598 365.61 873.986 179.693 -72.9598 179.693 793.209 GPRESSURE: 65900 409.574 217.996 -8.83233 322.667 762.807 226.152 -199.263 287.568 931.309 PRESSAVG: 65900 34.5173 -34.2156 -46.537 -34.2156 -46.5235 32.4662 -46.537 32.4662 104.822 GPRESSAVG: 65900 36.9462 -28.242 -51.2363 -35.6471 -50.101 14.9647 -44.2422 43.454 106.119 ENERGY: 65900 57.8869 130.9107 317.5967 0.0000 -32220.2571 3269.9063 0.0000 0.0000 5577.3476 -22866.6089 301.1103 -28443.9565 -22853.4848 300.6215 656.2926 701.2299 90424.3116 30.9387 30.9880 PRESSURE: 66000 -161.801 382.65 184.416 382.65 709.952 197.831 184.416 197.831 524.3 GPRESSURE: 66000 -109.096 308.02 333.778 243.388 630.203 320.277 20.1829 174.531 646.046 PRESSAVG: 66000 109.848 5.64133 -70.0202 5.64133 -132.026 111.423 -70.0202 111.423 184.517 GPRESSAVG: 66000 109.987 1.12396 -60.4245 4.63298 -129.338 125.369 -69.3887 98.5318 181.563 TIMING: 66000 CPU: 12535.7, 0.180079/step Wall: 16847.9, 0.28422/step, 34.3433 hours remaining, 24.328842 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: 66000 51.4051 144.8405 321.7781 0.0000 -32199.6275 3212.9887 0.0000 0.0000 5670.8461 -22797.7691 306.1581 -28468.6152 -22779.7373 299.3931 357.4837 389.0509 90833.4672 54.1128 54.0707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 66000 WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66100 -312.488 233.409 -73.2939 233.409 168.096 -117.984 -73.2939 -117.984 117.926 GPRESSURE: 66100 -243.486 146.321 -164.544 149.748 188.996 -189.569 65.6463 -9.89962 106.665 PRESSAVG: 66100 104.505 -29.7973 34.0193 -29.7973 -60.1493 80.7108 34.0193 80.7108 -4.05519 GPRESSAVG: 66100 100.917 -27.153 25.6846 -32.4034 -59.5687 88.4855 31.902 79.7132 -1.47653 ENERGY: 66100 52.6970 130.2172 325.8674 0.0000 -31951.4826 3074.6099 0.0000 0.0000 5563.1458 -22804.9452 300.3436 -28368.0910 -22789.4722 299.0778 -8.8221 17.3917 91136.5617 13.4335 13.2906 LDB: ============= START OF LOAD BALANCING ============== 16882.2 LDB: ============== END OF LOAD BALANCING =============== 16882.2 LDB: ============= START OF LOAD BALANCING ============== 16893.4 LDB: TIME 16893.4 LOAD: AVG 9.82362 MAX 9.8649 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.07969 LDB: TIME 16893.4 LOAD: AVG 9.82362 MAX 9.8649 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.07969 LDB: ============== END OF LOAD BALANCING =============== 16893.4 PRESSURE: 66200 -92.7017 -124.188 34.6579 -124.188 123.641 110.361 34.6579 110.361 -388.859 GPRESSURE: 66200 -175.146 -200.31 93.1785 -242.464 240.519 -16.4106 64.8169 136.55 -326.821 PRESSAVG: 66200 53.4023 -57.1356 -41.2713 -57.1356 -23.5021 101.633 -41.2713 101.633 8.82582 GPRESSAVG: 66200 53.5664 -65.8476 -35.4336 -53.5579 -18.9579 96.6294 -44.8043 99.1194 4.23771 ENERGY: 66200 71.5268 125.7120 322.4352 0.0000 -32019.4062 3141.6289 0.0000 0.0000 5559.4872 -22798.6161 300.1460 -28358.1033 -22780.8606 301.9340 -119.3066 -87.1490 91415.5725 12.9087 12.9487 WRITING COORDINATES TO DCD FILE AT STEP 66250 PRESSURE: 66300 266.631 112.591 286.102 112.591 138.016 122.473 286.102 122.473 631.887 GPRESSURE: 66300 260.492 266.216 279.772 105.922 259.784 -0.789966 238.014 228.06 647.682 PRESSAVG: 66300 55.1207 83.1236 2.13353 83.1236 13.0538 195.392 2.13353 195.392 -46.6235 GPRESSAVG: 66300 62.2231 76.3244 4.87424 94.4253 7.48172 194.365 2.64431 205.938 -47.8968 ENERGY: 66300 65.1632 148.8869 325.7021 0.0000 -32237.1679 3252.8839 0.0000 0.0000 5631.4173 -22813.1144 304.0294 -28444.5316 -22799.7691 301.9277 345.5114 389.3194 90620.7840 7.1837 7.2693 PRESSURE: 66400 1255.76 -160.159 -212.874 -160.159 484.604 62.548 -212.874 62.548 236.698 GPRESSURE: 66400 1284.14 -400.853 -211.831 -27.389 474.125 176.657 -267.984 -146.391 291.05 PRESSAVG: 66400 102.476 -152.369 111.205 -152.369 -196.283 109.629 111.205 109.629 41.6478 GPRESSAVG: 66400 99.5773 -145.799 104.271 -150.157 -193.377 115.364 119.686 98.7581 39.3814 ENERGY: 66400 67.7859 157.7536 318.9668 0.0000 -32201.3453 3316.8560 0.0000 0.0000 5557.6244 -22782.3585 300.0455 -28339.9829 -22769.5259 302.6133 659.0220 683.1059 90681.8702 -17.3865 -18.1395 PRESSURE: 66500 103.037 306.831 -67.8202 306.831 -96.137 468.618 -67.8202 468.618 -234.839 GPRESSURE: 66500 134.336 215.461 -80.9517 365.768 -57.1186 398.149 19.5138 509.903 -206.589 PRESSAVG: 66500 66.4922 44.0157 -86.7962 44.0157 -56.9171 65.1412 -86.7962 65.1412 63.1072 GPRESSAVG: 66500 64.2443 44.6654 -86.6882 34.0963 -62.8045 61.6373 -85.0876 59.3664 67.2893 ENERGY: 66500 65.4746 141.0176 319.5665 0.0000 -32215.6674 3154.2526 0.0000 0.0000 5645.9382 -22889.4179 304.8134 -28535.3560 -22872.6660 302.0128 -75.9794 -43.1239 90778.1193 24.2274 22.9097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66600 566.483 85.7757 385.608 85.7757 147.913 28.024 385.608 28.024 -352.777 GPRESSURE: 66600 612.318 79.6602 515.477 237.137 35.0346 241.045 602.799 -169.188 -151.339 PRESSAVG: 66600 116.205 -49.4828 76.6062 -49.4828 77.7013 124.842 76.6062 124.842 -230.966 GPRESSAVG: 66600 115.957 -38.7123 84.5856 -50.7034 72.5609 115.95 77.2156 132.398 -225.742 ENERGY: 66600 66.8156 157.9362 311.7050 0.0000 -32142.9531 3115.1984 0.0000 0.0000 5519.4961 -22971.8017 297.9870 -28491.2978 -22964.9662 300.0177 120.5396 165.3378 90454.0375 -12.3534 -12.4081 PRESSURE: 66700 316.942 177.162 250.604 177.162 -11.9223 10.4305 250.604 10.4305 57.0586 GPRESSURE: 66700 387.176 338.047 65.3622 78.491 43.4738 80.627 103.288 -6.00874 17.2183 PRESSAVG: 66700 18.4876 -75.8249 223.362 -75.8249 4.75604 -63.2015 223.362 -63.2015 -76.3012 GPRESSAVG: 66700 21.1094 -80.8251 216.656 -68.8163 10.9151 -67.9646 220.405 -51.8418 -81.9669 ENERGY: 66700 68.9830 138.4118 326.1960 0.0000 -32281.1903 3230.4697 0.0000 0.0000 5570.2618 -22946.8681 300.7277 -28517.1299 -22932.3409 297.5846 120.6927 149.2895 90595.5925 -17.6859 -16.6475 WRITING COORDINATES TO DCD FILE AT STEP 66750 PRESSURE: 66800 -289.656 258.767 229.473 258.767 -440.825 -231.964 229.473 -231.964 -11.4297 GPRESSURE: 66800 -253.288 341.759 329.045 359.558 -421.582 -70.7669 115.502 -300.961 -19.9861 PRESSAVG: 66800 141.664 -128.216 64.56 -128.216 -126.869 -5.56965 64.56 -5.56965 -60.4142 GPRESSAVG: 66800 144.651 -130.788 66.83 -132.62 -132.907 0.331046 71.7944 -8.18562 -61.6981 ENERGY: 66800 67.4445 135.1337 323.7494 0.0000 -31967.7814 3048.4008 0.0000 0.0000 5490.3473 -22902.7057 296.4133 -28393.0530 -22894.3047 300.9991 -247.3037 -231.6187 90990.9715 -15.2065 -16.6516 PRESSURE: 66900 236.89 73.2956 -247.821 73.2956 47.0681 328.48 -247.821 328.48 -157.594 GPRESSURE: 66900 277.417 -102.399 -115.107 239.075 13.7213 279.992 -173.913 423.954 -81.9581 PRESSAVG: 66900 -103.879 98.8293 -85.3172 98.8293 20.5551 264.854 -85.3172 264.854 104.638 GPRESSAVG: 66900 -114.136 99.4202 -84.6958 105.446 29.0815 264.31 -85.7731 249.676 105.563 ENERGY: 66900 66.8638 147.7520 317.5529 0.0000 -32013.0575 3096.8032 0.0000 0.0000 5531.9620 -22852.1235 298.6600 -28384.0855 -22845.2426 299.6643 42.1214 69.7266 90743.3206 7.1047 6.8363 PRESSURE: 67000 -117.229 -270.47 -181.409 -270.47 -565.392 -86.4289 -181.409 -86.4289 -559.216 GPRESSURE: 67000 -33.9816 -321.788 -107.548 -184.703 -543.955 -232.251 -265.969 112.917 -561.108 PRESSAVG: 67000 96.3925 71.0483 129.291 71.0483 -149.343 -25.5672 129.291 -25.5672 76.3141 GPRESSAVG: 67000 106.439 72.6706 126.506 68.3227 -156.032 -13.4124 128.628 -26.5068 74.5841 TIMING: 67000 CPU: 12724.6, 0.188968/step Wall: 17094.7, 0.246818/step, 29.7552 hours remaining, 24.141953 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: 67000 66.0457 143.7943 316.4328 0.0000 -32002.2188 3037.2068 0.0000 0.0000 5645.6310 -22793.1081 304.7968 -28438.7391 -22778.7604 301.7147 -413.9459 -379.6817 91399.0249 7.7879 8.3302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 67000 WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67100 521.709 -333.649 -96.646 -333.649 49.1138 131.564 -96.646 131.564 256.006 GPRESSURE: 67100 345.321 -233.195 -131.088 -332.338 119.154 -104.531 17.6567 210.626 398.952 PRESSAVG: 67100 -142.613 -205.486 -119.303 -205.486 -146.601 -49.0452 -119.303 -49.0452 288.56 GPRESSAVG: 67100 -148.789 -211.837 -113.165 -203.695 -140.825 -55.5249 -122.337 -42.8213 288.879 ENERGY: 67100 58.7365 122.1305 318.7163 0.0000 -32107.1303 3223.7939 0.0000 0.0000 5590.8361 -22792.9170 301.8385 -28383.7530 -22781.6936 301.4409 275.6097 287.8092 90774.2088 -0.2179 -0.2451 PRESSURE: 67200 138.108 -247.417 265.295 -247.417 -531.731 51.7145 265.295 51.7145 152.06 GPRESSURE: 67200 217.963 -282.033 280.434 -101.958 -633.555 128.477 195.184 25.5263 205.313 PRESSAVG: 67200 209.058 28.6733 61.5999 28.6733 -205.661 -103.184 61.5999 -103.184 -55.6781 GPRESSAVG: 67200 208.282 35.8582 53.4293 18.932 -208.798 -98.8465 64.5595 -104.401 -49.11 ENERGY: 67200 56.8657 145.0035 313.6358 0.0000 -31971.5924 3062.7042 0.0000 0.0000 5565.9909 -22827.3923 300.4972 -28393.3832 -22818.9539 304.4454 -80.5210 -70.0931 91033.6092 -17.4271 -16.5418 WRITING COORDINATES TO DCD FILE AT STEP 67250 PRESSURE: 67300 -0.529436 203.628 -168.069 203.628 -524.004 204.783 -168.069 204.783 -29.5413 GPRESSURE: 67300 40.5044 253.15 -203.151 213.965 -432.617 443.175 98.2315 240.225 -45.9891 PRESSAVG: 67300 -42.0249 -123.287 -79.8363 -123.287 -56.6561 -40.6801 -79.8363 -40.6801 27.806 GPRESSAVG: 67300 -42.4193 -120.76 -76.7486 -115.04 -56.8093 -44.9082 -85.8788 -39.5992 25.4817 ENERGY: 67300 69.4401 138.2656 314.8562 0.0000 -32116.2233 3151.2917 0.0000 0.0000 5572.3919 -22869.9777 300.8427 -28442.3696 -22858.0276 300.1458 -184.6916 -146.0339 91390.7985 -23.6250 -24.5823 PRESSURE: 67400 -159.995 190.087 -203.878 190.087 81.742 -58.5449 -203.878 -58.5449 161.776 GPRESSURE: 67400 -188.813 18.3191 -318.207 295.426 173.879 -21.8016 -177.592 103.546 216.966 PRESSAVG: 67400 -100.012 38.2416 -19.4666 38.2416 132.118 73.9027 -19.4666 73.9027 14.3137 GPRESSAVG: 67400 -102.346 37.9939 -26.0177 37.9527 137.796 73.4468 -14.4797 70.1772 8.67761 ENERGY: 67400 57.9286 127.8603 313.5855 0.0000 -32000.1675 3120.8957 0.0000 0.0000 5479.5297 -22900.3676 295.8293 -28379.8974 -22886.9979 298.2010 27.8410 67.3441 91312.4646 15.4732 14.7094 PRESSURE: 67500 415.46 358.439 -8.38533 358.439 -71.7056 121.943 -8.38533 121.943 333.574 GPRESSURE: 67500 534.265 261.534 -127.689 425.11 -143.018 79.9508 10.0036 204.674 363.139 PRESSAVG: 67500 19.988 101.294 -81.6888 101.294 78.2641 -79.3535 -81.6888 -79.3535 -78.0141 GPRESSAVG: 67500 16.9862 101.446 -76.1557 111.533 80.7668 -78.8443 -83.9295 -84.1163 -77.2906 ENERGY: 67500 57.4420 131.8688 315.6283 0.0000 -32097.7219 3176.1180 0.0000 0.0000 5505.5392 -22911.1257 297.2335 -28416.6649 -22901.0989 300.6468 225.7761 251.4617 90524.2641 6.7460 6.8208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67600 -309.714 43.0637 333.793 43.0637 41.2442 -405.918 333.793 -405.918 279.046 GPRESSURE: 67600 -330.127 -103.885 410.782 31.5572 175.792 -139.834 323.01 -503.079 247.576 PRESSAVG: 67600 -128.786 14.4278 91.6139 14.4278 125.09 137.218 91.6139 137.218 -19.9113 GPRESSAVG: 67600 -125.13 9.93227 91.6023 5.84995 116.378 146.683 92.7056 131.906 -17.1082 ENERGY: 67600 60.5836 144.0099 319.9279 0.0000 -32028.6577 3092.0996 0.0000 0.0000 5569.0825 -22842.9543 300.6641 -28412.0368 -22833.9661 300.2200 3.5255 31.0801 90646.7833 -7.8689 -8.6200 PRESSURE: 67700 -105.64 -44.4847 332.274 -44.4847 214.507 14.7339 332.274 14.7339 47.7537 GPRESSURE: 67700 40.5576 26.2349 229.298 -5.15704 96.2995 -66.2099 294.76 -8.14506 121.592 PRESSAVG: 67700 -225.824 85.32 52.774 85.32 311.699 -105.561 52.774 -105.561 -105.417 GPRESSAVG: 67700 -226.181 89.0993 45.6828 89.3714 310.87 -113.344 65.0049 -102.81 -106.327 ENERGY: 67700 45.7427 129.7848 320.5341 0.0000 -32025.6843 3060.3370 0.0000 0.0000 5575.7777 -22893.5081 301.0255 -28469.2857 -22876.3560 300.8412 52.2068 86.1497 90654.2148 -6.5140 -7.2125 WRITING COORDINATES TO DCD FILE AT STEP 67750 PRESSURE: 67800 215.882 135.48 340.461 135.48 -228.243 156.1 340.461 156.1 -80.9536 GPRESSURE: 67800 473.833 -137.475 317.856 230.784 -377.645 235.646 325.067 -16.7067 -123.666 PRESSAVG: 67800 -183.812 103.371 106.078 103.371 218.24 89.7618 106.078 89.7618 -40.6052 GPRESSAVG: 67800 -183.969 103.271 109.776 92.0255 214.569 88.8345 89.2746 96.0988 -39.0176 ENERGY: 67800 63.0844 121.6349 318.5596 0.0000 -32036.2959 3092.0708 0.0000 0.0000 5548.9258 -22892.0204 299.5758 -28440.9462 -22878.9590 299.5810 -31.1049 -9.1594 90796.5443 -2.0594 -2.8057 PRESSURE: 67900 -443.028 57.129 253.363 57.129 -108.023 -522.388 253.363 -522.388 -272.426 GPRESSURE: 67900 -434.363 47.9988 206.355 45.0935 -20.7071 -449.646 228.67 -582.776 -204.508 PRESSAVG: 67900 -185.063 -58.4011 175.247 -58.4011 204.505 -81.3676 175.247 -81.3676 -38.6607 GPRESSAVG: 67900 -189.147 -59.5694 179.116 -53.2918 203.891 -78.9596 175.324 -80.3146 -37.8133 ENERGY: 67900 70.0152 123.1862 311.6762 0.0000 -31971.5076 3011.3983 0.0000 0.0000 5586.3312 -22868.9004 301.5953 -28455.2316 -22856.7407 299.9078 -274.4923 -219.8595 90320.8139 -6.4062 -7.6897 PRESSURE: 68000 -507.122 -63.8671 135.79 -63.8671 -190.912 109.144 135.79 109.144 -372.112 GPRESSURE: 68000 -317.355 112.071 144.836 -180.985 -364.279 -95.5096 133.521 195.821 -316.47 PRESSAVG: 68000 -80.4633 52.2709 -100.795 52.2709 6.99883 -80.1604 -100.795 -80.1604 85.4743 GPRESSAVG: 68000 -80.1316 52.4539 -110.293 48.7135 3.46663 -84.8096 -87.136 -82.6401 81.9726 TIMING: 68000 CPU: 12891.7, 0.167054/step Wall: 17301.9, 0.207263/step, 24.9292 hours remaining, 24.330521 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: 68000 54.2433 130.9493 318.3915 0.0000 -31900.7756 3013.5047 0.0000 0.0000 5415.3239 -22968.3629 292.3629 -28383.6868 -22957.8252 300.6668 -356.7153 -332.7013 91019.5112 4.0033 1.7692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 68000 WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68100 212.491 -17.9475 213.312 -17.9475 103.738 -107.079 213.312 -107.079 674.781 GPRESSURE: 68100 341.13 27.8736 227.631 -100.46 -5.66631 -110.167 340.733 -190.396 727.259 PRESSAVG: 68100 -131.011 60.3453 163.648 60.3453 18.304 29.6326 163.648 29.6326 112.293 GPRESSAVG: 68100 -132.303 66.8433 167.06 65.0483 16.0818 28.8923 153.098 14.6994 113.849 ENERGY: 68100 53.1738 146.3029 313.5918 0.0000 -32226.7650 3191.6381 0.0000 0.0000 5444.0931 -23077.9653 293.9161 -28522.0584 -23065.9159 296.1203 330.3368 354.2408 90184.5455 -0.1380 -0.7906 LDB: ============= START OF LOAD BALANCING ============== 17331.9 LDB: ============== END OF LOAD BALANCING =============== 17331.9 LDB: ============= START OF LOAD BALANCING ============== 17345.6 LDB: TIME 17345.6 LOAD: AVG 10.8842 MAX 12.0859 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.92447 LDB: TIME 17345.6 LOAD: AVG 10.8842 MAX 11.4117 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.92447 LDB: ============== END OF LOAD BALANCING =============== 17345.6 PRESSURE: 68200 -744.904 -66.2694 -192.463 -66.2694 -766.198 364.508 -192.463 364.508 -291.358 GPRESSURE: 68200 -694.723 -84.4925 -232.707 -50.3763 -833.806 345.497 43.0184 158.227 -166.801 PRESSAVG: 68200 -56.9022 34.0469 150.486 34.0469 33.0974 -11.4629 150.486 -11.4629 54.2013 GPRESSAVG: 68200 -56.534 37.884 154.607 35.0591 31.1007 -9.4794 159.221 -7.72167 51.3608 ENERGY: 68200 64.3235 135.1715 315.4477 0.0000 -32029.2334 2951.3615 0.0000 0.0000 5541.8235 -23021.1057 299.1924 -28562.9292 -23011.8191 295.8481 -600.8201 -565.1101 90638.9875 10.1322 8.6425 WRITING COORDINATES TO DCD FILE AT STEP 68250 PRESSURE: 68300 617.435 -254.716 487.381 -254.716 12.5814 -167.578 487.381 -167.578 594.751 GPRESSURE: 68300 652.072 -281.45 373.408 -235 93.8576 -167.729 418.683 28.6246 622.456 PRESSAVG: 68300 -20.5345 -183.599 68.8182 -183.599 15.8739 10.9042 68.8182 10.9042 83.1346 GPRESSAVG: 68300 -10.6214 -182.888 64.5014 -192.867 10.9723 3.47123 63.0644 29.5186 77.0791 ENERGY: 68300 49.9184 144.1915 320.0114 0.0000 -32073.5719 3141.2742 0.0000 0.0000 5459.9521 -22958.2243 294.7723 -28418.1764 -22949.5763 296.8670 408.2556 456.1284 89967.5856 26.1580 25.8100 PRESSURE: 68400 362.537 -160.151 -83.2348 -160.151 446.858 233.754 -83.2348 233.754 575.796 GPRESSURE: 68400 388.661 -271.912 -213.008 -54.911 406.269 194.509 94.9528 147.326 655.824 PRESSAVG: 68400 -5.84373 125.432 -32.1586 125.432 -57.5971 -9.2316 -32.1586 -9.2316 -3.22415 GPRESSAVG: 68400 -13.4328 122.086 -33.1615 130.277 -52.4753 6.05682 -32.5095 -29.8362 -1.62083 ENERGY: 68400 60.4948 135.1680 317.3665 0.0000 -32174.4064 3161.3453 0.0000 0.0000 5581.6754 -22918.3565 301.3439 -28500.0319 -22907.7033 298.6114 461.7303 483.5845 90073.8832 -22.2217 -22.5097 PRESSURE: 68500 171.083 409.762 114.011 409.762 -281.985 390.451 114.011 390.451 -313.349 GPRESSURE: 68500 174.028 400.253 49.9239 244.643 -322.4 301.728 81.8949 308.2 -212.673 PRESSAVG: 68500 -209.622 28.2127 -74.0274 28.2127 115.708 72.0099 -74.0274 72.0099 204.483 GPRESSAVG: 68500 -204.701 27.6811 -70.7858 25.4135 113.082 70.038 -72.0556 71.6452 205.56 ENERGY: 68500 64.9507 126.0893 315.5344 0.0000 -32068.5420 3063.0016 0.0000 0.0000 5583.8409 -22915.1252 301.4608 -28498.9661 -22903.9642 299.4412 -141.4170 -120.3482 90399.8271 36.8564 37.9803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68600 695.051 21.2385 -42.9451 21.2385 867.782 254.776 -42.9451 254.776 158.633 GPRESSURE: 68600 703.199 92.6776 46.3767 114.623 921.585 166.889 -25.4271 150.042 148.427 PRESSAVG: 68600 -53.4378 -7.19575 -121.59 -7.19575 70.9131 155.901 -121.59 155.901 24.2913 GPRESSAVG: 68600 -58.2268 -12.7124 -126.858 5.37118 78.2745 156.991 -116.027 170.959 21.0708 ENERGY: 68600 56.9641 143.4765 320.9490 0.0000 -32282.0165 3251.7028 0.0000 0.0000 5582.4327 -22926.4913 301.3848 -28508.9240 -22915.2956 298.3745 573.8219 591.0705 89962.6423 13.9222 13.7061 PRESSURE: 68700 295.228 387.979 98.8812 387.979 -19.5664 363.506 98.8812 363.506 421.137 GPRESSURE: 68700 236.802 347.758 117.953 337.66 113.089 401.533 86.0664 98.2983 471.17 PRESSAVG: 68700 -11.7589 4.74948 111.196 4.74948 85.3578 59.8859 111.196 59.8859 -113.402 GPRESSAVG: 68700 -7.7469 4.75762 114.618 -13.857 88.2595 49.3102 97.3226 52.7638 -116.993 ENERGY: 68700 61.0373 145.0530 315.9115 0.0000 -32204.8090 3185.0844 0.0000 0.0000 5604.6447 -22893.0781 302.5840 -28497.7228 -22890.2907 299.1468 232.2663 273.6873 90367.2665 -13.2677 -12.1602 WRITING COORDINATES TO DCD FILE AT STEP 68750 PRESSURE: 68800 51.3003 334.916 -9.66562 334.916 -469.287 207.399 -9.66562 207.399 -526.968 GPRESSURE: 68800 150.764 429.686 -139.312 188.184 -485.214 98.9299 26.74 231.789 -527.876 PRESSAVG: 68800 5.58461 117.489 -82.6195 117.489 4.73652 163.211 -82.6195 163.211 33.6999 GPRESSAVG: 68800 3.35411 121.762 -81.2932 131.231 -5.41612 170.175 -70.8716 160.76 41.2516 ENERGY: 68800 60.9327 152.7832 314.2857 0.0000 -31872.7110 2965.6544 0.0000 0.0000 5566.9173 -22812.1378 300.5472 -28379.0550 -22796.3810 299.0508 -314.9847 -287.4420 90975.0400 14.6737 13.0632 PRESSURE: 68900 -104.212 -139.358 -41.4207 -139.358 -350.946 134.897 -41.4207 134.897 -421.069 GPRESSURE: 68900 -91.5896 -19.667 -159.158 -101.493 -269.098 137.408 -76.3468 211.009 -410.401 PRESSAVG: 68900 59.7935 -25.9029 -156.341 -25.9029 -31.0429 121.845 -156.341 121.845 -61.0302 GPRESSAVG: 68900 60.6928 -23.5546 -151.241 -34.6751 -33.6762 119.033 -167.505 125.678 -60.6995 ENERGY: 68900 59.8198 150.0277 317.7207 0.0000 -32101.7784 3033.7661 0.0000 0.0000 5630.5076 -22909.9364 303.9803 -28540.4440 -22896.9404 300.1884 -292.0759 -257.0296 90890.1591 -10.7599 -11.2276 PRESSURE: 69000 -162.24 -282.839 -263.445 -282.839 -202.754 655.619 -263.445 655.619 98.6483 GPRESSURE: 69000 46.7814 -388.508 -277.966 -169.102 -155.388 705.067 -250.786 540.237 12.2865 PRESSAVG: 69000 -10.5975 -69.4477 -148.986 -69.4477 54.7086 29.3349 -148.986 29.3349 8.50876 GPRESSAVG: 69000 -14.7463 -84.455 -146.459 -65.2806 60.208 24.0264 -153.146 33.1334 5.14108 TIMING: 69000 CPU: 13080.6, 0.188924/step Wall: 17616.1, 0.314121/step, 37.6946 hours remaining, 25.004410 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: 69000 58.2962 152.3688 315.4799 0.0000 -32111.4439 3073.5550 0.0000 0.0000 5582.4123 -22929.3317 301.3837 -28511.7440 -22917.1368 299.2632 -88.7819 -32.1066 90758.6950 17.5399 16.8676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 69000 WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69100 -207.2 612.711 -366.978 612.711 169.623 -307.36 -366.978 -307.36 -381.285 GPRESSURE: 69100 -123.349 475.427 -460.115 733.529 252.157 -350.184 -338.928 -32.1055 -410.185 PRESSAVG: 69100 -23.0298 -50.7029 -14.2794 -50.7029 205.721 93.736 -14.2794 93.736 -235.217 GPRESSAVG: 69100 -18.5917 -47.5615 -18.7659 -47.5801 201.146 94.7002 -9.95974 90.5998 -233.892 ENERGY: 69100 59.0014 144.9670 315.3722 0.0000 -32121.0689 3104.4969 0.0000 0.0000 5502.3035 -22994.9278 297.0588 -28497.2314 -22980.7676 297.8843 -139.6206 -93.7924 91166.8437 -17.5084 -17.1126 PRESSURE: 69200 -206.78 149.355 106.853 149.355 95.5217 111.929 106.853 111.929 -53.7072 GPRESSURE: 69200 18.0622 -272.787 113.589 375.814 -56.74 79.3664 155.572 167.823 1.36612 PRESSAVG: 69200 26.0462 109.302 -180.604 109.302 -1.65574 12.2404 -180.604 12.2404 -78.0539 GPRESSAVG: 69200 27.8617 109.234 -175.113 112.064 -3.74015 3.18294 -178.493 27.5502 -82.2478 ENERGY: 69200 63.4430 128.5947 317.5613 0.0000 -32112.4601 3113.0585 0.0000 0.0000 5467.7203 -23022.0825 295.1917 -28489.8027 -23013.5297 298.7361 -54.9884 -12.4372 91246.6313 -17.8878 -19.3754 WRITING COORDINATES TO DCD FILE AT STEP 69250 PRESSURE: 69300 -294.23 -158.047 56.7477 -158.047 -203.017 355.922 56.7477 355.922 135.502 GPRESSURE: 69300 -179.003 -326.936 8.50618 -121.443 -170.746 157.767 134.071 341.562 150.633 PRESSAVG: 69300 -35.2106 53.5159 -196.331 53.5159 -12.9701 157.169 -196.331 157.169 115.228 GPRESSAVG: 69300 -39.047 66.4642 -194.197 38.5043 -10.4996 154.949 -195.686 156.225 116.066 ENERGY: 69300 54.4943 137.4821 314.8772 0.0000 -32135.5113 3154.8048 0.0000 0.0000 5452.6576 -23021.1953 294.3785 -28473.8529 -23010.0539 296.1077 -120.5818 -66.3719 91843.5184 22.3491 22.1732 PRESSURE: 69400 405.206 324.633 -500.926 324.633 -271.793 66.1421 -500.926 66.1421 -341.647 GPRESSURE: 69400 452.521 487.955 -466.776 186.825 -211.839 40.0678 -549.331 58.0245 -301.53 PRESSAVG: 69400 -37.102 88.3346 9.25926 88.3346 -109.651 29.7543 9.25926 29.7543 168.207 GPRESSAVG: 69400 -32.5987 91.138 8.85886 93.0825 -110.723 34.1117 11.125 20.4418 166.406 ENERGY: 69400 62.8638 140.2365 320.3534 0.0000 -32324.3357 3226.5327 0.0000 0.0000 5517.4434 -23056.9060 297.8762 -28574.3494 -23051.6509 297.6516 -69.4111 -20.2827 91160.0091 7.1514 7.6950 PRESSURE: 69500 138.376 157.056 31.7075 157.056 -392.896 287.164 31.7075 287.164 247.83 GPRESSURE: 69500 91.6254 296.765 -103.029 171.928 -360.764 23.9019 104.491 282.847 346.841 PRESSAVG: 69500 81.0936 -61.4112 47.7052 -61.4112 17.0059 177.67 47.7052 177.67 -112.927 GPRESSAVG: 69500 76.8417 -75.41 38.4984 -53.0483 14.0174 180.381 52.4292 172.368 -106.904 ENERGY: 69500 66.0890 137.4257 317.7110 0.0000 -32400.5020 3245.4314 0.0000 0.0000 5573.0723 -23060.7725 300.8795 -28633.8449 -23047.7935 298.2757 -2.2300 25.9010 90865.9754 -4.9426 -5.3482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69600 404.277 -46.1345 -57.5107 -46.1345 100.286 -127.143 -57.5107 -127.143 226.86 GPRESSURE: 69600 361.328 38.3321 -136.609 -112.452 272.583 -117.976 98.2623 -246.089 178.638 PRESSAVG: 69600 146.29 -151.285 51.7545 -151.285 -93.8639 115.101 51.7545 115.101 11.6902 GPRESSAVG: 69600 143.484 -144.888 57.8177 -153.589 -94.8686 124.356 47.4023 103.046 12.1129 ENERGY: 69600 61.4113 137.2983 316.4494 0.0000 -32244.0497 3212.1725 0.0000 0.0000 5491.1118 -23025.6064 296.4546 -28516.7182 -23015.5062 297.1680 243.8076 270.8498 90654.5137 21.3720 20.2429 PRESSURE: 69700 203.773 -125.392 301.451 -125.392 548.16 -63.6385 301.451 -63.6385 -166.31 GPRESSURE: 69700 150.888 -206.623 253.687 -45.7076 505.205 142.022 182.415 -131.748 18.5595 PRESSAVG: 69700 -95.3918 -36.1727 13.9415 -36.1727 126.284 89.5552 13.9415 89.5552 52.962 GPRESSAVG: 69700 -89.784 -29.6529 9.09305 -34.935 127.728 83.9366 22.7086 110.024 49.8641 ENERGY: 69700 60.2133 146.1784 324.3354 0.0000 -32221.0841 3213.8037 0.0000 0.0000 5490.7931 -22985.7602 296.4374 -28476.5533 -22971.2031 298.9204 195.2076 224.8842 90979.1936 27.9513 29.2694 WRITING COORDINATES TO DCD FILE AT STEP 69750 PRESSURE: 69800 159.572 -63.1107 -78.9668 -63.1107 -359.535 -193.183 -78.9668 -193.183 276.18 GPRESSURE: 69800 117.114 -147.789 -25.5364 -58.2509 -361.477 -172.973 -43.1174 -250.42 449.305 PRESSAVG: 69800 21.1253 80.2424 185.217 80.2424 0.553569 45.4431 185.217 45.4431 -33.0928 GPRESSAVG: 69800 15.351 71.2042 181.554 75.5435 4.08382 47.468 180.044 30.3524 -29.4756 ENERGY: 69800 62.7437 131.6331 319.3345 0.0000 -32077.0423 3156.3056 0.0000 0.0000 5559.8297 -22847.1959 300.1645 -28407.0255 -22837.3683 299.3143 25.4057 68.3141 91180.9314 -3.8046 -3.3469 PRESSURE: 69900 12.9978 111.247 213.471 111.247 269.335 -73.1678 213.471 -73.1678 -353.286 GPRESSURE: 69900 35.919 199.597 202.187 246.497 299.022 -37.1185 169.847 -80.146 -343.818 PRESSAVG: 69900 156.423 137.154 138.367 137.154 -4.79342 -78.8736 138.367 -78.8736 -115.689 GPRESSAVG: 69900 148.2 136.207 154.108 144.247 7.54035 -79.8778 133.22 -69.3379 -123.36 ENERGY: 69900 55.8910 131.6055 321.7782 0.0000 -32130.3615 3152.6019 0.0000 0.0000 5617.2972 -22851.1877 303.2671 -28468.4849 -22834.4596 299.9714 -23.6512 -2.9588 91355.6115 11.9801 10.7934 PRESSURE: 70000 279.14 368.898 -126.816 368.898 363.484 47.7165 -126.816 47.7165 265.431 GPRESSURE: 70000 162.155 430.793 -283.583 391.336 506.762 -63.7096 -53.5296 204.075 369.46 PRESSAVG: 70000 89.941 -68.4228 55.7773 -68.4228 109.281 25.6165 55.7773 25.6165 -188.968 GPRESSAVG: 70000 99.3252 -62.8272 44.4788 -73.7593 100.424 23.7224 65.1751 28.9266 -185.101 TIMING: 70000 CPU: 13280.7, 0.200093/step Wall: 17868.3, 0.252246/step, 30.1994 hours remaining, 25.087204 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: 70000 57.1465 127.1686 319.5030 0.0000 -32043.9154 3142.7909 0.0000 0.0000 5478.5572 -22918.7492 295.7768 -28397.3064 -22903.5330 298.5852 302.6849 346.1258 90922.0089 3.4179 4.8828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 70000 WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70100 6.12224 -180.782 129.931 -180.782 -561.884 81.0115 129.931 81.0115 -97.0716 GPRESSURE: 70100 -7.36587 -186.691 95.3551 -35.6448 -422.726 232.277 79.2991 -41.7271 -96.5864 PRESSAVG: 70100 4.77434 -25.1323 153.59 -25.1323 -2.94449 24.7529 153.59 24.7529 51.4827 GPRESSAVG: 70100 3.73863 -20.7946 163.168 -25.6955 -8.28402 22.1721 150.966 27.5412 56.4192 ENERGY: 70100 63.1503 126.8494 321.1904 0.0000 -31937.6805 3047.6803 0.0000 0.0000 5535.1894 -22843.6207 298.8342 -28378.8101 -22824.2044 299.2223 -217.6111 -175.5595 91518.5451 17.7708 17.2913 LDB: ============= START OF LOAD BALANCING ============== 17918 LDB: ============== END OF LOAD BALANCING =============== 17918 LDB: ============= START OF LOAD BALANCING ============== 17930.2 LDB: TIME 17930.2 LOAD: AVG 10.6522 MAX 10.8827 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.51752 LDB: TIME 17930.2 LOAD: AVG 10.6522 MAX 10.8827 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.51752 LDB: ============== END OF LOAD BALANCING =============== 17930.2 PRESSURE: 70200 79.1683 8.02677 98.3918 8.02677 180.703 75.2184 98.3918 75.2184 581.015 GPRESSURE: 70200 29.8067 -4.26498 61.0493 -70.9865 423.262 -69.6841 62.8 79.8219 465.976 PRESSAVG: 70200 -172.128 -82.1083 -59.8475 -82.1083 139.255 35.1472 -59.8475 35.1472 30.2816 GPRESSAVG: 70200 -171.472 -80.7922 -61.037 -86.9141 147.79 40.9003 -63.5579 23.1677 21.5068 ENERGY: 70200 58.0071 152.2221 318.5757 0.0000 -32188.8417 3188.6061 0.0000 0.0000 5620.7309 -22850.6999 303.4525 -28471.4308 -22843.8542 302.5389 280.2957 306.3482 91031.3210 -0.8636 -0.7250 WRITING COORDINATES TO DCD FILE AT STEP 70250 PRESSURE: 70300 -284.059 120.221 78.197 120.221 173.604 47.3664 78.197 47.3664 -296.955 GPRESSURE: 70300 -157.116 84.9359 -25.797 242.81 31.548 -47.0224 36.4087 95.4471 -197.763 PRESSAVG: 70300 -118.835 -78.6693 -90.1395 -78.6693 201.825 3.54286 -90.1395 3.54286 -71.091 GPRESSAVG: 70300 -114.397 -81.3393 -87.6052 -81.6969 194.776 0.91744 -80.1942 4.10748 -67.2552 ENERGY: 70300 63.9229 136.0346 321.7851 0.0000 -32161.9737 3131.5519 0.0000 0.0000 5584.5458 -22924.1335 301.4989 -28508.6793 -22910.7511 300.4774 -135.8035 -107.7772 91300.0750 3.9664 4.3747 PRESSURE: 70400 378.988 98.2615 -200.27 98.2615 181.728 245.88 -200.27 245.88 255.314 GPRESSURE: 70400 458.494 296.8 -114.961 71.5129 154.747 121.266 -172.392 95.8642 271.512 PRESSAVG: 70400 -31.3108 159.46 89.7023 159.46 27.2141 52.7453 89.7023 52.7453 -104.422 GPRESSAVG: 70400 -37.6755 155.868 88.9258 165.059 34.7249 45.3122 87.6745 48.0574 -103.003 ENERGY: 70400 59.6169 137.1606 314.7471 0.0000 -32280.1486 3285.5938 0.0000 0.0000 5503.2710 -22979.7593 297.1110 -28483.0303 -22965.4467 300.2028 272.0099 294.9177 91342.4111 -36.1730 -35.3178 PRESSURE: 70500 -784.375 -279.98 -275.296 -279.98 -175.55 47.8245 -275.296 47.8245 72.124 GPRESSURE: 70500 -681.328 -203.542 -184.338 -128.794 -191.111 131.89 -210.639 135.255 131.87 PRESSAVG: 70500 4.09073 91.3455 14.5819 91.3455 -37.097 -31.3188 14.5819 -31.3188 22.4439 GPRESSAVG: 70500 4.05413 90.9424 7.53299 88.0686 -42.2031 -28.8344 13.0201 -27.9918 29.1018 ENERGY: 70500 52.6191 129.4513 317.5758 0.0000 -32019.7158 3042.5285 0.0000 0.0000 5612.4985 -22865.0426 303.0080 -28477.5410 -22855.8887 300.0180 -295.9337 -246.8563 91553.0944 -3.5208 -3.0157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 WRITING COORDINATES TO DCD FILE AT STEP 70500 WRITING COORDINATES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70600 -559.331 10.7175 36.7216 10.7175 392.288 32.8186 36.7216 32.8186 -36.0063 GPRESSURE: 70600 -436.99 7.88124 -33.6089 -54.7722 391.901 258.017 23.1175 66.4928 -72.1856 PRESSAVG: 70600 -65.3724 140.745 57.6131 140.745 15.9021 -73.8124 57.6131 -73.8124 75.4184 GPRESSAVG: 70600 -69.6631 140.216 52.5437 134.474 20.843 -70.668 59.234 -71.1477 69.9159 ENERGY: 70600 56.2168 140.1720 316.0009 0.0000 -32059.4401 3119.0201 0.0000 0.0000 5490.7470 -22937.2833 296.4349 -28428.0303 -22922.8942 301.0678 -67.6828 -39.0916 91418.8493 8.6493 7.0319 PRESSURE: 70700 -1117.6 305.935 41.8478 305.935 -811.853 -86.7835 41.8478 -86.7835 -755.694 GPRESSURE: 70700 -1037.81 206.732 31.9271 122.152 -890.925 -220.96 103.415 -122.146 -663.118 PRESSAVG: 70700 16.7015 9.31587 13.0806 9.31587 -136.127 21.6974 13.0806 21.6974 76.7992 GPRESSAVG: 70700 17.7108 6.15178 11.2867 14.0748 -133.962 28.7003 21.8933 16.876 73.9622 ENERGY: 70700 67.2707 137.1392 322.1328 0.0000 -31977.5110 2946.5828 0.0000 0.0000 5547.6484 -22956.7372 299.5069 -28504.3856 -22938.5444 299.4806 -895.0496 -863.9511 91365.2808 -14.2087 -14.0963 WRITING COORDINATES TO DCD FILE AT STEP 70750 PRESSURE: 70800 -296.918 -378.519 86.8523 -378.519 177.342 69.4272 86.8523 69.4272 -425.827 GPRESSURE: 70800 -268.954 -495.003 138.311 -206.701 123.516 -43.8946 -22.509 -60.3898 -317.832 PRESSAVG: 70800 -38.1048 -18.2844 -27.1299 -18.2844 60.4365 -23.5909 -27.1299 -23.5909 59.251 GPRESSAVG: 70800 -35.5116 -11.9571 -11.4875 -18.0553 53.785 -36.2952 -44.893 -13.9661 61.5529 ENERGY: 70800 58.7354 129.5200 317.5449 0.0000 -32044.7641 3078.9887 0.0000 0.0000 5482.8300 -22977.1450 296.0075 -28459.9750 -22963.4665 298.6500 -181.8006 -154.4234 90997.0552 27.1942 26.6087 PRESSURE: 70900 -314.557 -112.568 -480.865 -112.568 -303.16 127.354 -480.865 127.354 -572.696 GPRESSURE: 70900 -295.744 -320.648 -522.726 22.675 -281.045 368.195 -353.033 43.9124 -582.583 PRESSAVG: 70900 58.8323 -165.622 -92.3693 -165.622 293.512 -149.365 -92.3693 -149.365 -269.031 GPRESSAVG: 70900 57.9937 -166.233 -101.232 -164.11 298.287 -141.895 -82.6774 -159.092 -273.303 ENERGY: 70900 62.3961 124.5951 322.0164 0.0000 -31870.3066 2967.7354 0.0000 0.0000 5529.8028 -22863.7608 298.5434 -28393.5636 -22847.9977 298.1525 -396.8042 -386.4575 91159.4762 27.7712 27.6591 PRESSURE: 71000 -665.001 -36.0791 -108.093 -36.0791 -640.569 20.2898 -108.093 20.2898 -348.829 GPRESSURE: 71000 -627.212 -153.978 -124.947 -88.9286 -573.543 45.8019 17.2031 -85.664 -304.813 PRESSAVG: 71000 140.66 130.884 -58.0247 130.884 -54.6017 59.1239 -58.0247 59.1239 -117.756 GPRESSAVG: 71000 142.873 128.017 -63.9517 123.998 -59.1146 47.0347 -56.2459 64.3837 -115.36 TIMING: 71000 CPU: 13485.3, 0.204533/step Wall: 18125.5, 0.257166/step, 30.717 hours remaining, 24.803268 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: 71000 58.8417 129.4037 322.2583 0.0000 -31968.1828 2966.7432 0.0000 0.0000 5590.1747 -22900.7612 301.8028 -28490.9358 -22882.3019 298.9197 -551.4663 -501.8558 91021.1596 -10.5657 -10.5341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 71000 WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71100 -128.086 19.5945 -84.955 19.5945 -484.515 -476.9 -84.955 -476.9 93.1909 GPRESSURE: 71100 -251.777 309.258 -91.5641 -15.847 -286.938 -580.863 -144.044 -389.625 98.4027 PRESSAVG: 71100 27.8437 -23.4555 -103.562 -23.4555 51.9169 64.3395 -103.562 64.3395 -60.9428 GPRESSAVG: 71100 24.2738 -26.8369 -101.182 -26.4281 55.013 65.7294 -101.015 62.7531 -58.2262 ENERGY: 71100 54.6351 123.4681 317.9721 0.0000 -31988.1520 3084.3404 0.0000 0.0000 5628.6254 -22779.1110 303.8787 -28407.7365 -22756.8720 300.0930 -173.1370 -146.7710 91672.3214 6.2726 7.0202 PRESSURE: 71200 -384.912 -115.529 -132.662 -115.529 18.8098 91.5819 -132.662 91.5819 -58.9148 GPRESSURE: 71200 -340.597 -292.897 -173.328 -201.257 37.6766 15.3684 -121.529 29.9917 -47.7964 PRESSAVG: 71200 25.6898 0.937145 -226.395 0.937145 -5.08122 -60.9659 -226.395 -60.9659 3.73865 GPRESSAVG: 71200 29.0375 5.0547 -227.322 7.92048 -5.53949 -56.609 -222.664 -62.1682 -3.20041 ENERGY: 71200 60.3913 124.8717 316.9337 0.0000 -31840.1985 3053.7820 0.0000 0.0000 5518.8803 -22765.3396 297.9537 -28284.2199 -22757.7466 300.7631 -141.6723 -116.9057 91331.8815 8.1158 6.7659 WRITING COORDINATES TO DCD FILE AT STEP 71250 PRESSURE: 71300 777.276 -221.421 351.201 -221.421 536.703 -174.997 351.201 -174.997 279.933 GPRESSURE: 71300 722.856 -201.189 436.019 -337.275 555.559 -318.751 271.594 66.8946 434.236 PRESSAVG: 71300 58.4415 69.0671 -46.2674 69.0671 61.1269 -17.3906 -46.2674 -17.3906 -7.09464 GPRESSAVG: 71300 51.9871 66.2968 -50.0245 63.5852 64.2676 -5.24346 -49.1992 -16.1614 -5.68464 ENERGY: 71300 49.7941 147.0034 323.5110 0.0000 -32227.4629 3291.8147 0.0000 0.0000 5642.9850 -22772.3546 304.6539 -28415.3396 -22765.8478 299.6658 531.3040 570.8835 91416.5628 37.4913 36.8567 PRESSURE: 71400 241.432 -273.209 544.682 -273.209 -228.356 -294.339 544.682 -294.339 -51.8149 GPRESSURE: 71400 345.955 -264.146 552.445 -214.102 -185.808 -207.176 415.384 -129.977 -34.5945 PRESSAVG: 71400 34.5057 -110.483 61.3995 -110.483 -129.108 -149.939 61.3995 -149.939 26.0485 GPRESSAVG: 71400 40.1179 -98.8207 74.3728 -117.339 -134.319 -158.98 53.42 -141.573 23.7697 ENERGY: 71400 54.7822 133.7633 316.5630 0.0000 -31977.4266 3115.6628 0.0000 0.0000 5504.1782 -22852.4772 297.1600 -28356.6554 -22836.2947 300.7052 -12.9130 41.8508 91492.5677 -22.8512 -23.4772 PRESSURE: 71500 237.841 216.3 -285.103 216.3 -109.365 93.5388 -285.103 93.5388 -238.817 GPRESSURE: 71500 224.847 70.2428 -115.932 133.248 -26.5077 237.253 -357.533 180.441 -213.579 PRESSAVG: 71500 208.714 -35.4169 6.75659 -35.4169 -175.869 140.291 6.75659 140.291 117.873 GPRESSAVG: 71500 203.799 -56.7651 -5.50077 -22.5384 -172.551 142.289 17.7526 132.253 117.835 ENERGY: 71500 66.2425 137.4338 324.8020 0.0000 -32035.4937 3130.2106 0.0000 0.0000 5602.8167 -22773.9882 302.4853 -28376.8048 -22764.0091 299.7355 -36.7802 -5.0799 91285.8673 50.2396 49.6946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71600 115.728 177.613 -152.946 177.613 350.497 120.586 -152.946 120.586 -281.919 GPRESSURE: 71600 365.449 198.417 -185.855 91.1675 257.992 76.9086 -392.099 -3.75754 -309.976 PRESSAVG: 71600 -4.52732 -32.663 50.0622 -32.663 -75.7572 -50.8261 50.0622 -50.8261 33.4803 GPRESSAVG: 71600 1.16946 -23.0639 49.8039 -36.8477 -82.8653 -53.725 42.2456 -56.29 34.9703 ENERGY: 71600 61.8589 141.1228 317.5664 0.0000 -31887.5442 3144.2335 0.0000 0.0000 5502.2196 -22720.5430 297.0543 -28222.7626 -22711.3009 301.2050 61.4350 104.4882 91518.5564 -15.6014 -15.5752 PRESSURE: 71700 223.221 375.095 12.6043 375.095 -444.694 353.347 12.6043 353.347 -3.15174 GPRESSURE: 71700 208.183 355.671 -89.5339 281.196 -313.641 310.354 70.5811 584.096 57.7511 PRESSAVG: 71700 -49.3901 65.5968 -1.29269 65.5968 71.2271 17.4179 -1.29269 17.4179 -109.898 GPRESSAVG: 71700 -51.5564 64.9477 -5.50922 59.263 76.845 15.4705 4.09268 19.349 -109.542 ENERGY: 71700 76.0026 134.8941 318.3848 0.0000 -31889.3881 3076.1263 0.0000 0.0000 5550.5632 -22733.4170 299.6642 -28283.9802 -22723.1391 301.3080 -74.8750 -15.9021 91215.4737 -29.3535 -28.0844 WRITING COORDINATES TO DCD FILE AT STEP 71750 PRESSURE: 71800 -654.196 113.331 -467.544 113.331 39.136 90.043 -467.544 90.043 107.954 GPRESSURE: 71800 -742.614 -132.469 -318.406 442.043 265.096 162.368 -322.087 208.774 23.2141 PRESSAVG: 71800 2.65795 -59.5532 -103.453 -59.5532 75.706 79.2898 -103.453 79.2898 -73.2668 GPRESSAVG: 71800 5.57924 -61.0571 -93.7056 -53.1641 73.598 78.775 -105.439 82.6075 -76.2499 ENERGY: 71800 74.7399 150.8937 321.5391 0.0000 -32089.7502 3128.5768 0.0000 0.0000 5618.4789 -22795.5218 303.3309 -28414.0007 -22782.9023 301.0765 -169.0354 -151.4345 91463.2643 1.6991 0.9758 PRESSURE: 71900 73.056 113.657 222.984 113.657 -198.546 53.0574 222.984 53.0574 -543.289 GPRESSURE: 71900 125.624 101.966 240.317 102.569 -327.513 -166.033 213.843 166.363 -435.58 PRESSAVG: 71900 167.074 95.4274 -36.754 95.4274 -13.5017 19.4111 -36.754 19.4111 -184.829 GPRESSAVG: 71900 166.48 93.7709 -32.5659 102.921 -19.02 19.6615 -39.9605 13.9675 -180.35 ENERGY: 71900 58.0993 140.7967 319.8096 0.0000 -31978.5188 3010.2605 0.0000 0.0000 5625.4119 -22824.1407 303.7052 -28449.5526 -22809.0202 301.0695 -222.9262 -212.4897 91135.1776 -10.4190 -10.9634 PRESSURE: 72000 -20.8447 431.181 -1.48056 431.181 426.632 136.725 -1.48056 136.725 -286.481 GPRESSURE: 72000 85.4159 322.171 -102.369 474.123 347.042 40.2687 -103.264 219.738 -218.291 PRESSAVG: 72000 -6.53938 68.4197 -14.0459 68.4197 79.6433 35.5674 -14.0459 35.5674 -73.1162 GPRESSAVG: 72000 -3.61976 66.2752 -9.02628 61.0043 80.9199 35.1802 -11.3333 41.4554 -79.096 TIMING: 72000 CPU: 13679.4, 0.194196/step Wall: 18327.6, 0.202147/step, 24.0892 hours remaining, 25.400314 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: 72000 51.6071 127.4263 319.3106 0.0000 -32102.0481 3110.3693 0.0000 0.0000 5614.9868 -22878.3480 303.1424 -28493.3348 -22870.2023 300.6341 39.7687 71.3888 90589.1133 -0.0041 -0.5986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 72000 WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72100 -426.649 -37.2053 154.523 -37.2053 -63.9987 133.13 154.523 133.13 -18.0103 GPRESSURE: 72100 -413.085 -62.636 172.033 9.00453 167.059 256.57 282.806 219.87 -189.126 PRESSAVG: 72100 6.63808 67.5636 -164.609 67.5636 -49.8214 -52.556 -164.609 -52.556 -36.3862 GPRESSAVG: 72100 -3.20249 64.515 -149.355 81.709 -45.2009 -50.7054 -167.794 -45.5892 -31.9144 ENERGY: 72100 59.6387 140.0910 318.9469 0.0000 -31965.4375 3070.5707 0.0000 0.0000 5485.0859 -22891.1043 296.1293 -28376.1902 -22879.0295 300.4968 -169.5527 -145.0507 91338.6072 -26.5232 -26.7726 LDB: ============= START OF LOAD BALANCING ============== 18357.2 LDB: ============== END OF LOAD BALANCING =============== 18357.2 LDB: ============= START OF LOAD BALANCING ============== 18366.8 LDB: TIME 18366.8 LOAD: AVG 8.81376 MAX 9.36711 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.9788 LDB: TIME 18366.8 LOAD: AVG 8.81376 MAX 9.24816 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.9788 LDB: ============== END OF LOAD BALANCING =============== 18366.8 PRESSURE: 72200 -174.54 -77.9003 129.563 -77.9003 90.6572 553.36 129.563 553.36 106.065 GPRESSURE: 72200 -163.39 -164.903 -38.4062 -172.912 166.144 721.672 155.222 672.573 109.225 PRESSAVG: 72200 -230.181 65.1255 17.8039 65.1255 192.518 -8.91054 17.8039 -8.91054 -36.314 GPRESSAVG: 72200 -224.587 62.9103 2.30651 58.9913 184.67 -11.0049 21.2165 -19.8335 -35.0406 ENERGY: 72200 68.0289 121.1867 323.0725 0.0000 -32158.2932 3204.8681 0.0000 0.0000 5530.1334 -22911.0036 298.5613 -28441.1370 -22895.0560 298.4914 7.3942 37.3261 91017.0241 -24.6590 -24.9860 WRITING COORDINATES TO DCD FILE AT STEP 72250 PRESSURE: 72300 -70.8033 -55.4538 166.383 -55.4538 -188.571 -183.549 166.383 -183.549 -668.308 GPRESSURE: 72300 19.7503 124.067 96.2227 -215.886 -306.197 -69.3942 188.707 -308.441 -543.545 PRESSAVG: 72300 17.3829 -120.575 135.225 -120.575 19.9107 -88.0767 135.225 -88.0767 -90.4589 GPRESSAVG: 72300 9.23392 -116.631 126.189 -120.77 21.758 -88.8669 147.595 -80.9155 -85.6966 ENERGY: 72300 55.6451 128.0292 321.4436 0.0000 -31977.2597 3019.2350 0.0000 0.0000 5589.0903 -22863.8165 301.7443 -28452.9068 -22852.3501 299.5547 -309.2274 -276.6640 91178.7650 -17.7218 -18.2349 PRESSURE: 72400 -29.561 -34.0014 -137.906 -34.0014 321.406 -7.61697 -137.906 -7.61697 -207.436 GPRESSURE: 72400 -124.504 -1.23383 -79.3322 -121.856 496.514 -51.712 -312.602 139.488 -152.744 PRESSAVG: 72400 -70.1798 -103.847 24.843 -103.847 18.2656 68.1199 24.843 68.1199 -11.9844 GPRESSAVG: 72400 -65.4779 -99.4655 22.5638 -111.199 19.4635 74.6823 15.4387 60.5746 -23.5967 ENERGY: 72400 67.3454 132.6148 317.8796 0.0000 -32090.1439 3145.8468 0.0000 0.0000 5483.7018 -22942.7555 296.0545 -28426.4573 -22928.3367 299.9946 28.1363 73.0887 90821.3867 -21.2995 -23.2037 PRESSURE: 72500 107.135 -183.934 -263.028 -183.934 171.553 214.424 -263.028 214.424 -16.1019 GPRESSURE: 72500 107.696 -297.452 -189.161 -117.438 307.946 131.017 -364.541 57.3701 5.09104 PRESSAVG: 72500 -107.385 -108.48 -118.889 -108.48 36.5144 13.8086 -118.889 13.8086 52.3198 GPRESSAVG: 72500 -106.749 -112.658 -108.109 -98.9955 31.4335 15.191 -119.286 18.5257 58.5798 ENERGY: 72500 63.4758 137.4444 322.5399 0.0000 -32142.7453 3132.1293 0.0000 0.0000 5570.7734 -22916.3824 300.7554 -28487.1559 -22901.1540 299.9126 87.5287 140.2442 90612.1482 -6.1837 -5.5785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72600 -84.0129 183.129 36.7306 183.129 296.957 -419.884 36.7306 -419.884 -139.504 GPRESSURE: 72600 11.2325 261.985 -234.178 180.467 324.343 -484.266 68.2905 -144.925 -163.518 PRESSAVG: 72600 80.973 -53.0039 -82.9169 -53.0039 75.3375 72.0394 -82.9169 72.0394 -127.246 GPRESSAVG: 72600 79.6 -54.1084 -93.0933 -55.6984 82.2073 68.7701 -78.2461 75.9017 -132.318 ENERGY: 72600 47.2648 132.4123 320.0588 0.0000 -32057.3607 3118.4430 0.0000 0.0000 5522.8712 -22916.3107 298.1692 -28439.1818 -22904.1489 300.2832 24.4799 57.3526 91201.6164 9.6880 9.8298 PRESSURE: 72700 -651.388 458.187 -187.811 458.187 -423.269 -232.636 -187.811 -232.636 -807.188 GPRESSURE: 72700 -664.218 510.435 -7.31438 482.168 -471.313 -189.8 -51.3638 -266.485 -644.744 PRESSAVG: 72700 10.9533 73.5732 -11.1111 73.5732 63.6652 148.782 -11.1111 148.782 -77.4082 GPRESSAVG: 72700 14.8892 80.4931 0.331477 70.5587 57.3327 138.742 -15.4812 138.368 -74.7871 ENERGY: 72700 73.4944 131.7270 320.9797 0.0000 -32140.9458 3037.2241 0.0000 0.0000 5535.7143 -23041.8064 298.8626 -28577.5208 -23031.2560 296.0026 -627.2818 -593.4251 91675.1177 -0.9299 -0.8551 WRITING COORDINATES TO DCD FILE AT STEP 72750 PRESSURE: 72800 -708.863 261.638 -262.138 261.638 -188.689 278.496 -262.138 278.496 -377.373 GPRESSURE: 72800 -641.907 40.0432 -436.691 282.102 -213.455 328.192 -2.95612 243.65 -343.409 PRESSAVG: 72800 -2.38122 115.506 -20.24 115.506 -20.6888 167.077 -20.24 167.077 -19.418 GPRESSAVG: 72800 -3.66291 103.156 -24.1159 121.337 -22.0126 173.289 -27.3829 183.36 -16.8865 ENERGY: 72800 64.4967 127.5706 318.8922 0.0000 -32013.4368 3028.3956 0.0000 0.0000 5498.1075 -22975.9742 296.8323 -28474.0817 -22967.9873 297.5400 -424.9748 -399.5902 91342.9147 -14.1627 -14.1873 PRESSURE: 72900 205.686 -7.58607 395.002 -7.58607 67.7214 -124.079 395.002 -124.079 349.118 GPRESSURE: 72900 164.168 -80.3075 280.569 13.4074 222.253 -210.259 416.108 -201.972 344.422 PRESSAVG: 72900 -188.434 -39.265 81.3211 -39.265 302.138 186.724 81.3211 186.724 -112.065 GPRESSAVG: 72900 -190.347 -20.817 81.8803 -60.0435 306.816 193.289 90.4154 179.524 -117.344 ENERGY: 72900 56.7522 139.8821 319.4918 0.0000 -32159.1369 3224.8847 0.0000 0.0000 5522.9331 -22895.1931 298.1726 -28418.1262 -22882.9479 298.5823 207.5084 243.6144 91078.2409 0.5464 -0.2920 PRESSURE: 73000 -392.312 236.259 60.0784 236.259 -219.033 -213.245 60.0784 -213.245 605.119 GPRESSURE: 73000 -400.331 35.7588 213.138 388.421 -130.213 -325.679 22.2354 -204.48 668.789 PRESSAVG: 73000 27.769 91.4471 46.0428 91.4471 24.293 56.9213 46.0428 56.9213 -60.3835 GPRESSAVG: 73000 25.1635 81.0305 39.8858 103.038 26.7152 51.6343 51.7521 57.6868 -61.7232 TIMING: 73000 CPU: 13861.2, 0.181727/step Wall: 18515.3, 0.187672/step, 22.3121 hours remaining, 24.996658 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: 73000 55.7164 134.0737 325.5451 0.0000 -32066.3450 3140.8696 0.0000 0.0000 5454.1834 -22955.9567 294.4609 -28410.1401 -22950.3720 296.4998 -2.0752 46.0814 91529.1298 -2.7739 -3.2815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 73000 WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73100 -81.1561 -66.1195 -131.628 -66.1195 -229.128 101.046 -131.628 101.046 -276.544 GPRESSURE: 73100 15.5267 -63.7981 -133.395 -108.53 -123.967 -5.18365 -177.189 -22.5955 -331.781 PRESSAVG: 73100 -128.731 -59.7502 37.7589 -59.7502 64.0025 43.1808 37.7589 43.1808 27.165 GPRESSAVG: 73100 -125.39 -51.9511 30.4193 -58.4912 61.4962 36.2085 37.4023 43.7801 28.4192 ENERGY: 73100 54.3794 140.5554 319.9234 0.0000 -32074.4616 3103.2100 0.0000 0.0000 5568.5625 -22887.8311 300.6360 -28456.3936 -22872.2665 298.4003 -195.6095 -146.7403 91538.9283 -12.5212 -11.8248 PRESSURE: 73200 -601.981 -210.211 -245.191 -210.211 156.341 92.4935 -245.191 92.4935 459.209 GPRESSURE: 73200 -481.331 -344.522 -143.642 -176.459 24.9069 -20.5058 -358.323 79.4444 590.191 PRESSAVG: 73200 -134.456 -190.969 25.4849 -190.969 50.4774 124.898 25.4849 124.898 136.45 GPRESSAVG: 73200 -133.671 -184.549 41.6198 -200.024 50.5239 127.443 18.8743 120.871 138.999 ENERGY: 73200 57.1354 125.3084 317.3043 0.0000 -32170.7299 3177.8078 0.0000 0.0000 5468.9291 -23024.2450 295.2570 -28493.1741 -23013.8787 296.4869 4.5228 44.5890 91352.8849 17.4905 18.6174 WRITING COORDINATES TO DCD FILE AT STEP 73250 PRESSURE: 73300 -304.411 11.3223 -210.903 11.3223 -458.115 133.755 -210.903 133.755 103.656 GPRESSURE: 73300 -388.527 13.0533 -84.7459 115.947 -419.994 239.63 -95.8799 235.146 254.937 PRESSAVG: 73300 -86.2807 96.6499 -155.994 96.6499 28.3413 92.4802 -155.994 92.4802 -78.0522 GPRESSAVG: 73300 -87.8391 85.7548 -163.88 112.742 30.0759 96.0171 -159.717 92.2585 -81.595 ENERGY: 73300 62.8653 146.8197 319.2489 0.0000 -32053.6887 3053.8322 0.0000 0.0000 5487.2414 -22983.6811 296.2456 -28470.9225 -22971.3936 296.5765 -219.6233 -184.5279 90786.4937 -45.3305 -46.4527 PRESSURE: 73400 -73.3226 14.7366 499.643 14.7366 -572.709 116.154 499.643 116.154 259.422 GPRESSURE: 73400 -32.6058 -99.7098 629.877 -130.918 -496.989 -18.9984 434.546 -27.3748 242.897 PRESSAVG: 73400 19.771 -51.7895 10.5092 -51.7895 -5.48688 138.066 10.5092 138.066 16.5717 GPRESSAVG: 73400 21.8025 -54.5612 13.8709 -56.4825 -10.9511 136.817 15.1868 140.762 17.7939 ENERGY: 73400 60.9433 140.1665 319.8508 0.0000 -32047.6408 3066.5796 0.0000 0.0000 5627.3084 -22832.7923 303.8076 -28460.1006 -22815.9482 300.3063 -128.8700 -95.5660 90878.4777 10.2853 9.5484 PRESSURE: 73500 283.228 -310.314 174.779 -310.314 646.798 -65.4487 174.779 -65.4487 708.843 GPRESSURE: 73500 341.813 -386.764 212.898 -198.919 543.08 -194.195 305.2 -134.331 806.782 PRESSAVG: 73500 -57.2544 30.8463 -47.916 30.8463 -10.3921 32.8383 -47.916 32.8383 6.56186 GPRESSAVG: 73500 -56.631 38.1454 -48.8645 28.8423 -12.3158 30.6815 -45.9472 28.2544 3.41349 ENERGY: 73500 51.1184 131.7720 313.2778 0.0000 -32146.3488 3247.2942 0.0000 0.0000 5503.3968 -22899.4895 297.1178 -28402.8864 -22883.0996 298.4641 546.2897 563.8918 90638.6646 -20.3616 -21.8445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73600 195.275 146.386 -52.974 146.386 -100.017 267.819 -52.974 267.819 -378.929 GPRESSURE: 73600 201.631 167.335 -93.1528 119.795 -127.081 143.682 91.5094 368.022 -253.713 PRESSAVG: 73600 -267.11 -220.694 38.8816 -220.694 201.078 -51.4228 38.8816 -51.4228 91.1776 GPRESSAVG: 73600 -269.527 -213.758 30.5231 -219.016 201.134 -53.9398 38.1177 -47.3155 91.3917 ENERGY: 73600 58.8167 131.9343 323.4631 0.0000 -32169.0363 3132.3520 0.0000 0.0000 5634.0244 -22888.4459 304.1702 -28522.4703 -22878.2376 298.6918 -94.5571 -59.7209 90677.0386 8.3818 7.6660 PRESSURE: 73700 320.564 -8.21836 -357.781 -8.21836 93.3675 253.588 -357.781 253.588 -177.797 GPRESSURE: 73700 368.461 -10.0441 -241.64 -160.775 98.0901 159.518 -161.636 429.993 -151.337 PRESSAVG: 73700 -61.6304 -31.1951 35.2577 -31.1951 -2.38777 187.659 35.2577 187.659 4.02921 GPRESSAVG: 73700 -65.8186 -40.5067 41.4699 -33.4628 -1.61281 179.461 41.9821 188.647 5.90503 ENERGY: 73700 51.0191 140.5861 323.6298 0.0000 -31990.5456 3113.8461 0.0000 0.0000 5427.4209 -22934.0437 293.0160 -28361.4646 -22923.1932 299.2703 78.7112 105.0715 91161.0139 -19.9963 -20.5088 WRITING COORDINATES TO DCD FILE AT STEP 73750 PRESSURE: 73800 357.484 -454.382 64.8131 -454.382 -493.948 400.136 64.8131 400.136 256.444 GPRESSURE: 73800 396.84 -408.245 -86.1621 -331.064 -634.057 279.894 241.967 400.474 407.464 PRESSAVG: 73800 74.3274 37.6713 -112.268 37.6713 -18.2765 22.6049 -112.268 22.6049 -30.5975 GPRESSAVG: 73800 80.1817 43.8889 -116.32 41.2874 -25.4266 20.4684 -99.2224 21.1117 -29.1625 ENERGY: 73800 54.2050 142.5915 318.3189 0.0000 -31979.2562 3121.3928 0.0000 0.0000 5529.4513 -22813.2967 298.5245 -28342.7480 -22797.8851 299.6794 39.9933 56.7493 91450.4856 8.4845 8.5309 PRESSURE: 73900 -112.397 119.297 73.8951 119.297 375.741 -50.0093 73.8951 -50.0093 253.195 GPRESSURE: 73900 -142.177 148.764 96.0414 -49.3265 444.281 -93.5301 -40.7251 -33.712 303.153 PRESSAVG: 73900 -3.01959 34.8842 -14.7263 34.8842 -47.1053 -72.5478 -14.7263 -72.5478 79.4723 GPRESSAVG: 73900 -14.4658 28.2423 -14.0587 34.0908 -35.8377 -69.0488 -27.433 -76.0493 79.3513 ENERGY: 73900 58.5648 143.5257 318.9269 0.0000 -32222.9411 3176.9251 0.0000 0.0000 5638.3862 -22886.6125 304.4056 -28524.9987 -22874.2626 301.4292 172.1797 201.7526 90876.3753 9.7825 9.6826 PRESSURE: 74000 -162.161 147.665 -64.2416 147.665 -1025.17 -13.958 -64.2416 -13.958 -350.347 GPRESSURE: 74000 -43.2468 123.629 -65.2936 165.113 -943.05 43.0917 -22.8808 -116.856 -464.963 PRESSAVG: 74000 31.7575 -150.14 -53.5176 -150.14 17.6148 -60.4631 -53.5176 -60.4631 -58.4648 GPRESSAVG: 74000 36.9352 -143.877 -59.0393 -151.07 11.4836 -50.42 -55.5672 -53.2864 -56.6124 TIMING: 74000 CPU: 14050.7, 0.189568/step Wall: 18744.4, 0.229108/step, 27.1748 hours remaining, 25.134995 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: 74000 61.4320 147.4253 319.1754 0.0000 -31888.6133 2951.7824 0.0000 0.0000 5527.4645 -22881.3337 298.4172 -28408.7982 -22868.8167 299.9083 -512.5600 -483.7533 91812.8116 -3.0309 -2.7312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 74000 WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74100 138.184 124.846 -78.9764 124.846 -290.331 -25.5549 -78.9764 -25.5549 490.351 GPRESSURE: 74100 208.266 107.107 69.9096 139.028 -119.65 -35.9199 -137.595 -21.3324 452.567 PRESSAVG: 74100 208.131 -59.6922 -37.3038 -59.6922 -137.76 83.7522 -37.3038 83.7522 91.1872 GPRESSAVG: 74100 205.223 -58.4877 -38.1527 -60.4353 -135.642 78.8063 -44.4477 71.0018 92.9032 ENERGY: 74100 52.5427 134.0373 316.3033 0.0000 -32111.0334 3157.9682 0.0000 0.0000 5535.2040 -22914.9780 298.8350 -28450.1820 -22902.3272 300.6397 112.7348 180.3942 91223.8275 53.8526 54.1612 LDB: ============= START OF LOAD BALANCING ============== 18777 LDB: ============== END OF LOAD BALANCING =============== 18777 LDB: ============= START OF LOAD BALANCING ============== 18788.1 LDB: TIME 18788.1 LOAD: AVG 9.89916 MAX 10.267 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.22952 LDB: TIME 18788.1 LOAD: AVG 9.89916 MAX 10.267 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.22952 LDB: ============== END OF LOAD BALANCING =============== 18788.1 PRESSURE: 74200 -523.469 -207.886 124.453 -207.886 -633.846 278.484 124.453 278.484 -161.752 GPRESSURE: 74200 -665.5 -379.439 -2.95171 39.0932 -492.798 166.826 241.778 263.658 7.23501 PRESSAVG: 74200 -7.38635 -37.7155 81.3411 -37.7155 -137.661 152.194 81.3411 152.194 18.9843 GPRESSAVG: 74200 0.083258 -45.5614 90.6855 -27.4444 -143.102 153.387 76.5987 157.684 14.3286 ENERGY: 74200 69.7143 137.2449 320.7227 0.0000 -32007.2280 3042.5920 0.0000 0.0000 5488.0035 -22948.9506 296.2868 -28436.9540 -22939.7769 297.3950 -439.6894 -383.6878 91662.3129 -42.0209 -42.8966 WRITING COORDINATES TO DCD FILE AT STEP 74250 PRESSURE: 74300 310.539 -306.097 119.35 -306.097 289.957 -252.443 119.35 -252.443 50.9866 GPRESSURE: 74300 364.188 -254.908 188.338 -262.015 186.114 -208.64 -19.8828 -303.927 194.7 PRESSAVG: 74300 25.6812 -62.9976 42.7221 -62.9976 -115.379 242.441 42.7221 242.441 -22.4367 GPRESSAVG: 74300 18.3927 -54.964 33.1678 -66.7495 -108.781 243.348 54.0087 250.474 -20.5673 ENERGY: 74300 65.1789 139.9982 314.1493 0.0000 -32005.1763 3143.5484 0.0000 0.0000 5441.1085 -22901.1928 293.7550 -28342.3014 -22895.4690 298.5727 217.1610 248.3342 91323.0173 -37.3781 -36.9853 PRESSURE: 74400 -337.011 -176.91 344.435 -176.91 561.2 -232.275 344.435 -232.275 213.136 GPRESSURE: 74400 -255.798 -213.058 401.06 -284.295 517.215 -185.23 195.601 -346.339 284.96 PRESSAVG: 74400 -39.5364 -185.925 22.2214 -185.925 40.9672 -60.4806 22.2214 -60.4806 -13.778 GPRESSAVG: 74400 -39.1196 -187.09 28.4881 -188.046 41.835 -60.8616 20.8009 -64.7748 -12.5572 ENERGY: 74400 68.4464 138.8156 314.5316 0.0000 -32236.8915 3207.8766 0.0000 0.0000 5502.9902 -23004.2311 297.0959 -28507.2213 -22989.3977 298.0179 145.7749 182.1253 91144.4529 -4.1157 -3.2806 PRESSURE: 74500 -0.749013 -89.2111 -328.424 -89.2111 48.1979 -146.944 -328.424 -146.944 -41.606 GPRESSURE: 74500 116.035 -17.6971 -373.731 -101.703 -10.9603 -208.733 -284.706 -307.479 -11.8741 PRESSAVG: 74500 -68.2682 -12.1965 116.152 -12.1965 176.755 131.395 116.152 131.395 -166.433 GPRESSAVG: 74500 -70.6376 -11.5562 109.946 -0.894532 176.404 132.5 129.142 135.644 -166.384 ENERGY: 74500 67.6004 134.8187 317.1463 0.0000 -32223.6204 3131.2758 0.0000 0.0000 5566.6115 -23006.1677 300.5307 -28572.7791 -22992.3776 297.8249 1.9476 31.0670 90774.1614 -19.3154 -20.2060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74600 153.267 86.668 -91.4789 86.668 -123.344 231.076 -91.4789 231.076 -312.378 GPRESSURE: 74600 113.964 57.69 118.051 11.4325 -13.8148 170.147 -133.506 307.707 -301.786 PRESSAVG: 74600 224.886 76.6639 -32.6009 76.6639 -122.373 28.5081 -32.6009 28.5081 -86.4542 GPRESSAVG: 74600 223.236 75.5001 -36.095 68.6324 -117.55 33.5296 -53.1442 19.6663 -88.0269 ENERGY: 74600 64.8812 129.5235 318.0355 0.0000 -32107.7439 3108.4790 0.0000 0.0000 5501.0318 -22985.7930 296.9901 -28486.8248 -22979.5201 298.7011 -94.1516 -67.2125 90984.5285 5.3527 5.8863 PRESSURE: 74700 92.6223 409.226 -183.73 409.226 259.378 476.955 -183.73 476.955 37.4843 GPRESSURE: 74700 161.016 470.718 -154.135 384.436 251.626 479.167 -79.3945 614.955 91.0348 PRESSAVG: 74700 -79.6081 114.591 130.724 114.591 240.119 186.61 130.724 186.61 -101.52 GPRESSAVG: 74700 -75.105 117.036 130.735 118.052 237.611 178.565 147.885 190.222 -103.068 ENERGY: 74700 54.0567 147.2029 307.9081 0.0000 -32109.1348 3170.2876 0.0000 0.0000 5517.2483 -22912.4313 297.8656 -28429.6796 -22903.6592 297.5050 129.8281 167.8923 91267.5036 19.6638 19.8128 WRITING COORDINATES TO DCD FILE AT STEP 74750 PRESSURE: 74800 -488.253 -121.503 -92.7858 -121.503 -337.569 -136.952 -92.7858 -136.952 -205.433 GPRESSURE: 74800 -369.166 -105.223 -179.632 -127.322 -356.888 -265.937 -120.765 -27.2938 -201.239 PRESSAVG: 74800 5.04765 75.8927 -11.3332 75.8927 11.0116 25.3886 -11.3332 25.3886 -60.5664 GPRESSAVG: 74800 5.47275 73.0266 -9.47482 76.9615 9.68975 25.5758 -24.7713 22.7175 -59.4489 ENERGY: 74800 61.5764 137.6707 310.8983 0.0000 -32062.7040 3094.6143 0.0000 0.0000 5501.0485 -22956.8957 296.9910 -28457.9442 -22941.6974 298.9089 -343.7515 -309.0975 91580.5168 -14.8357 -14.7621 PRESSURE: 74900 15.5446 156.047 -262.627 156.047 -1.82032 -135.19 -262.627 -135.19 15.2361 GPRESSURE: 74900 7.05823 117.895 -280.468 262.522 71.5932 -232.608 -255.238 -95.775 94.1045 PRESSAVG: 74900 -46.6887 -91.6677 -222.323 -91.6677 -76.0196 -25.938 -222.323 -25.938 31.332 GPRESSAVG: 74900 -49.7686 -88.0766 -213.805 -94.3534 -75.5977 -22.6718 -230.944 -31.1174 33.5322 ENERGY: 74900 52.6052 135.5215 316.1382 0.0000 -32063.1063 3180.5933 0.0000 0.0000 5480.1966 -22898.0516 295.8653 -28378.2482 -22883.5719 297.4102 9.6535 57.5853 91868.1744 -30.4588 -30.6114 PRESSURE: 75000 -181.091 73.4364 34.1837 73.4364 625.755 51.8006 34.1837 51.8006 353.945 GPRESSURE: 75000 -100.463 147.166 -272.667 102.62 598.037 72.1373 224.397 119.218 401.209 PRESSAVG: 75000 -195.341 -53.9099 -133.525 -53.9099 60.8668 54.0955 -133.525 54.0955 122.84 GPRESSAVG: 75000 -198.317 -56.4275 -143.677 -58.5331 61.2533 49.7255 -127.46 64.5586 123.467 TIMING: 75000 CPU: 14246.5, 0.195768/step Wall: 18989.3, 0.244919/step, 28.9821 hours remaining, 24.691666 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: 75000 58.1591 149.7634 320.4685 0.0000 -32459.3106 3293.3636 0.0000 0.0000 5533.8918 -23103.6643 298.7642 -28637.5561 -23097.4976 298.4172 266.2029 299.5948 91151.3755 -3.8781 -4.5324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 75000 WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75100 142.22 -230.375 -43.148 -230.375 417.78 96.123 -43.148 96.123 239.603 GPRESSURE: 75100 129.993 -275.281 -166.005 -198.748 438.343 360.672 -142.745 -183.186 267.734 PRESSAVG: 75100 -90.9601 129.549 114.837 129.549 107.509 -62.2185 114.837 -62.2185 -10.182 GPRESSAVG: 75100 -92.6336 126.814 119.444 127.18 108.884 -63.435 115.434 -74.5766 -13.6667 ENERGY: 75100 54.6884 140.6565 315.4589 0.0000 -32386.6616 3274.1095 0.0000 0.0000 5617.5985 -22984.1498 303.2834 -28601.7483 -22974.6077 297.3879 266.5347 278.6900 90981.9087 2.1224 0.8613 PRESSURE: 75200 231.788 -10.2853 141.73 -10.2853 179.367 142.404 141.73 142.404 -199.038 GPRESSURE: 75200 189.087 255.137 275.353 -75.2202 295.616 268.551 83.1896 28.6334 -150.019 PRESSAVG: 75200 7.60614 41.1613 63.0319 41.1613 -25.032 9.72666 63.0319 9.72666 -11.6653 GPRESSAVG: 75200 15.8969 44.2794 59.2247 42.9273 -31.405 13.3153 60.5791 3.34308 -11.9528 ENERGY: 75200 61.5409 127.8228 314.6134 0.0000 -32182.9836 3200.9048 0.0000 0.0000 5530.5957 -22947.5060 298.5862 -28478.1017 -22936.5977 297.4801 70.7059 111.5615 91561.5297 -9.6970 -9.1536 WRITING COORDINATES TO DCD FILE AT STEP 75250 PRESSURE: 75300 -38.5261 -555.208 207.801 -555.208 573.04 -89.6404 207.801 -89.6404 67.195 GPRESSURE: 75300 34.5022 -480.901 160.261 -461.06 499.739 -41.8271 391.033 -198.975 166.861 PRESSAVG: 75300 -210.37 -154.977 41.8675 -154.977 274.902 -16.5782 41.8675 -16.5782 -120.796 GPRESSAVG: 75300 -211.548 -157.706 41.986 -147.822 271.375 -15.7185 48.2161 -10.8789 -123.235 ENERGY: 75300 67.1040 129.0731 316.3748 0.0000 -32282.5223 3285.6573 0.0000 0.0000 5486.9251 -22997.3879 296.2286 -28484.3131 -22985.1663 297.9074 200.5698 233.7007 91337.6786 -18.7547 -21.1359 PRESSURE: 75400 758.267 -191.443 211.414 -191.443 176.734 -8.56475 211.414 -8.56475 117.215 GPRESSURE: 75400 782.421 -303.45 77.5884 -255.415 278.444 -76.874 234.634 81.4789 55.5709 PRESSAVG: 75400 33.3616 -171.535 100.61 -171.535 92.6686 4.50132 100.61 4.50132 10.0012 GPRESSAVG: 75400 31.1538 -173.772 106.556 -163.596 91.6183 11.6766 92.3688 11.2492 10.873 ENERGY: 75400 66.8002 129.9910 320.8032 0.0000 -32264.2207 3268.5672 0.0000 0.0000 5462.3178 -23015.7413 294.9000 -28478.0591 -23008.0251 297.7496 350.7391 372.1455 90897.7652 45.3438 44.5484 PRESSURE: 75500 392.275 -382.809 -115.458 -382.809 -129.853 14.3459 -115.458 14.3459 -286.447 GPRESSURE: 75500 581.374 -161.239 59.7007 -317.544 -161.526 -77.758 -368.99 20.3534 -378.87 PRESSAVG: 75500 -71.3008 -75.0051 133.718 -75.0051 -51.8741 89.2419 133.718 89.2419 21.0174 GPRESSAVG: 75500 -73.4633 -75.0261 134.621 -85.5139 -47.6646 67.6303 142.616 92.9327 23.1548 ENERGY: 75500 45.4233 145.2228 316.0506 0.0000 -32028.6944 3041.5463 0.0000 0.0000 5523.6529 -22956.7985 298.2114 -28480.4515 -22950.3775 297.5468 -8.0084 13.6592 91186.9755 -34.0525 -32.6577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE AT STEP 75500 WRITING COORDINATES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75600 -19.8271 127.128 -349.676 127.128 -221.306 211.613 -349.676 211.613 -604.593 GPRESSURE: 75600 -81.8487 -125.01 -314.965 264.231 -105.52 273.89 -434.213 310.761 -527.674 PRESSAVG: 75600 190.39 -43.1918 -41.3413 -43.1918 -73.0548 -41.4997 -41.3413 -41.4997 -162.019 GPRESSAVG: 75600 194.945 -46.6781 -45.7267 -40.8955 -73.8268 -28.8186 -53.2198 -34.4601 -160.426 ENERGY: 75600 69.7586 133.4200 321.9637 0.0000 -32117.8087 3084.7130 0.0000 0.0000 5519.7288 -22988.2246 297.9996 -28507.9534 -22975.0243 297.4574 -281.9089 -238.3475 90851.0806 -14.8945 -13.1026 PRESSURE: 75700 74.3183 -85.5342 285.235 -85.5342 214.222 233.845 285.235 233.845 486.775 GPRESSURE: 75700 93.6856 10.4857 550.793 -80.18 281.745 163.22 284.988 170.154 520.767 PRESSAVG: 75700 -138.676 44.8678 89.4874 44.8678 24.4129 91.7026 89.4874 91.7026 136.408 GPRESSAVG: 75700 -137.019 58.1009 77.2134 47.9357 28.0089 92.6452 96.9623 82.1501 135.255 ENERGY: 75700 64.0765 120.8988 318.2856 0.0000 -32226.7826 3240.0773 0.0000 0.0000 5481.1789 -23002.2654 295.9183 -28483.4443 -22987.7175 298.1297 258.4385 298.7324 91350.3362 7.3816 8.7486 WRITING COORDINATES TO DCD FILE AT STEP 75750 PRESSURE: 75800 -159.374 54.6634 -152.159 54.6634 142.583 -71.0173 -152.159 -71.0173 -219.514 GPRESSURE: 75800 -12.3242 338.085 -82.3205 -48.4644 95.418 71.762 -151.889 11.4752 -228.425 PRESSAVG: 75800 45.6724 104.07 -94.4369 104.07 64.4162 125 -94.4369 125 -6.53545 GPRESSAVG: 75800 48.6147 100.631 -87.0826 103.485 60.4787 117.908 -100.289 126.736 -5.78169 ENERGY: 75800 60.2446 132.0253 329.1334 0.0000 -32056.4631 3140.8376 0.0000 0.0000 5553.4348 -22840.7874 299.8193 -28394.2222 -22831.5100 298.7846 -78.7685 -48.4437 91561.6334 34.5177 34.4372 PRESSURE: 75900 -385.927 -80.6055 -42.2165 -80.6055 -441.745 43.0357 -42.2165 43.0357 -209.516 GPRESSURE: 75900 -445.775 -184.708 -66.4219 77.5383 -441.586 -195.492 -133.173 121.871 -82.9002 PRESSAVG: 75900 -199.147 -22.4141 -56.6902 -22.4141 181.013 -66.7292 -56.6902 -66.7292 61.9767 GPRESSAVG: 75900 -203.009 -21.8381 -58.717 -27.0648 182.598 -67.4159 -48.7073 -72.6207 57.7473 ENERGY: 75900 65.6509 138.0122 324.4521 0.0000 -32125.4427 3106.2277 0.0000 0.0000 5619.9018 -22871.1980 303.4077 -28491.0999 -22858.0222 299.0706 -345.7291 -323.4202 91613.3390 14.6142 12.4455 PRESSURE: 76000 405.247 81.4827 -170.805 81.4827 105.921 173.23 -170.805 173.23 335.346 GPRESSURE: 76000 570.18 -27.4856 -142.554 38.5529 90.3099 -17.0879 -101.112 167.335 311.742 PRESSAVG: 76000 -2.79687 46.8901 -174.923 46.8901 -208.416 8.02943 -174.923 8.02943 226.587 GPRESSAVG: 76000 0.447822 37.6011 -176.628 51.5519 -212.277 7.20234 -188.561 13.2813 228.413 TIMING: 76000 CPU: 14455.6, 0.209053/step Wall: 19252.3, 0.262956/step, 31.0434 hours remaining, 24.704880 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: 76000 63.7930 138.6784 325.0755 0.0000 -32248.8633 3212.3113 0.0000 0.0000 5548.9217 -22960.0834 299.5756 -28509.0052 -22944.8544 298.2810 282.1712 324.0772 90627.1661 5.1250 5.5277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 76000 WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76100 380.914 301.262 -365.37 301.262 194.139 -211.978 -365.37 -211.978 -4.44891 GPRESSURE: 76100 423.293 234.69 -236.173 130.314 276.199 -290.603 -284.738 -3.39961 -56.4009 PRESSAVG: 76100 -139.513 -78.2429 -271.177 -78.2429 -35.5208 76.8371 -271.177 76.8371 23.698 GPRESSAVG: 76100 -146.425 -76.7544 -270.061 -82.8018 -28.8927 74.1554 -267.982 81.9706 23.3152 ENERGY: 76100 55.9966 129.5758 325.6747 0.0000 -32211.8516 3207.5496 0.0000 0.0000 5590.3897 -22902.6652 301.8144 -28493.0549 -22895.4466 300.2423 190.2015 214.3638 91369.5189 -50.4453 -50.6674 LDB: ============= START OF LOAD BALANCING ============== 19287 LDB: ============== END OF LOAD BALANCING =============== 19287 LDB: ============= START OF LOAD BALANCING ============== 19302 LDB: TIME 19302 LOAD: AVG 12.2818 MAX 15.4733 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 4.15721 LDB: TIME 19302 LOAD: AVG 12.2818 MAX 12.8028 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 4.15721 LDB: ============== END OF LOAD BALANCING =============== 19302 PRESSURE: 76200 -879.801 106.091 -34.246 106.091 -265.981 23.342 -34.246 23.342 -624.324 GPRESSURE: 76200 -835.894 211.574 167.36 49.8132 -328.041 -63.6161 -70.0618 135.437 -477.297 PRESSAVG: 76200 -191.428 -45.0099 -87.7108 -45.0099 150.017 169.331 -87.7108 169.331 28.5637 GPRESSAVG: 76200 -188.976 -37.5507 -85.3481 -48.4258 145.545 172.513 -79.0845 162.848 33.5966 ENERGY: 76200 66.6943 124.6547 327.2384 0.0000 -32046.5718 2977.5894 0.0000 0.0000 5654.9573 -22895.4376 305.3003 -28550.3949 -22884.2141 297.1225 -590.0353 -547.0772 91379.1852 -4.2824 -3.2780 WRITING COORDINATES TO DCD FILE AT STEP 76250 PRESSURE: 76300 -19.3384 41.8036 -519.789 41.8036 -187.243 206.567 -519.789 206.567 55.4686 GPRESSURE: 76300 -14.6172 -49.2064 -683.501 -56.4229 -31.1303 170.478 -430.019 382.38 -0.448028 PRESSAVG: 76300 -48.4973 94.3084 -195.817 94.3084 -168.454 60.6524 -195.817 60.6524 106.323 GPRESSAVG: 76300 -51.3591 95.6268 -195.026 98.5832 -168.375 56.446 -195.468 70.6016 105.995 ENERGY: 76300 61.9743 133.6633 323.3157 0.0000 -32012.2779 3106.4923 0.0000 0.0000 5539.6601 -22847.1721 299.0756 -28386.8323 -22832.5742 298.9402 -50.3710 -15.3985 91246.0213 -36.8761 -37.9132 PRESSURE: 76400 -395.583 326.679 140.378 326.679 -391.508 56.1318 140.378 56.1318 75.5474 GPRESSURE: 76400 -376.366 325.7 28.2616 353.52 -357.126 152.389 265.5 77.7309 145.528 PRESSAVG: 76400 -261.516 -22.0342 -126.829 -22.0342 30.0218 13.5376 -126.829 13.5376 211.398 GPRESSAVG: 76400 -260.963 -33.6201 -126.239 -10.7761 33.3661 21.5543 -131.363 5.95804 208.52 ENERGY: 76400 68.0815 128.3300 317.3305 0.0000 -31944.4275 3071.0412 0.0000 0.0000 5467.9672 -22891.6770 295.2051 -28359.6443 -22877.4335 297.8725 -237.1811 -195.9878 91250.9946 -6.6986 -6.3587 PRESSURE: 76500 -359.557 536.745 -95.4868 536.745 -411.461 -139.562 -95.4868 -139.562 -30.4091 GPRESSURE: 76500 -307.212 740.57 -38.7447 374.743 -313.268 -208.987 -112.881 -162.387 -121.398 PRESSAVG: 76500 -115.853 101.922 -123.677 101.922 -95.3311 28.8087 -123.677 28.8087 162.05 GPRESSAVG: 76500 -117.244 107.188 -136.099 100.654 -93.3025 30.2673 -114.864 19.9969 160.799 ENERGY: 76500 66.3439 138.2428 323.2167 0.0000 -31976.2234 3066.6547 0.0000 0.0000 5495.5996 -22886.1657 296.6969 -28381.7653 -22873.4179 297.1534 -267.1422 -247.2930 91597.7043 -16.3778 -16.5826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76600 716.915 -316.439 -110.366 -316.439 385.087 106.096 -110.366 106.096 -531.747 GPRESSURE: 76600 604.277 -451.555 -140.323 -244.958 388.899 53.7472 14.6116 273.091 -298.91 PRESSAVG: 76600 129.002 77.6472 1.65761 77.6472 31.7706 12.7661 1.65761 12.7661 25.7092 GPRESSAVG: 76600 127.954 80.4604 8.09144 75.419 33.5756 8.76443 2.52693 20.3811 27.522 ENERGY: 76600 57.6116 141.8482 319.6743 0.0000 -32037.4767 3145.4607 0.0000 0.0000 5433.7358 -22939.1461 293.3570 -28372.8819 -22933.2107 298.8461 190.0850 231.4218 90913.4513 62.1607 63.0171 PRESSURE: 76700 442.654 -66.7833 -30.8559 -66.7833 -254.187 -115.73 -30.8559 -115.73 168.159 GPRESSURE: 76700 418.647 62.1279 -90.6083 -135.737 -120.762 -450.514 -119.751 141.699 143.179 PRESSAVG: 76700 -20.9645 -150.33 -197.982 -150.33 -66.8774 56.7933 -197.982 56.7933 70.9027 GPRESSAVG: 76700 -21.2549 -142.365 -201.616 -154.533 -69.9214 55.7267 -199.44 58.5664 68.7496 ENERGY: 76700 60.6345 128.0900 318.7852 0.0000 -32174.9062 3196.7154 0.0000 0.0000 5542.4406 -22928.2405 299.2257 -28470.6811 -22918.5217 297.9595 118.8753 147.0213 90788.4979 -5.6464 -7.4756 WRITING COORDINATES TO DCD FILE AT STEP 76750 PRESSURE: 76800 -198.949 171.776 55.6925 171.776 -440.342 234.456 55.6925 234.456 226.939 GPRESSURE: 76800 -139.87 -44.4773 200.953 148.169 -415.125 190.772 107.565 214.415 227.5 PRESSAVG: 76800 130.883 -58.5139 52.7561 -58.5139 -233.813 -8.36348 52.7561 -8.36348 -26.1165 GPRESSAVG: 76800 128.964 -73.4791 55.4104 -51.1721 -233.612 -6.04018 48.3919 -12.1698 -24.7921 ENERGY: 76800 49.5840 128.0686 314.1146 0.0000 -31986.1848 3019.9418 0.0000 0.0000 5598.8514 -22875.6243 302.2712 -28474.4758 -22857.5768 297.1252 -137.4506 -109.1651 91528.0409 -43.0155 -43.1466 PRESSURE: 76900 184.587 -90.1147 57.0876 -90.1147 -146.54 169.058 57.0876 169.058 202.35 GPRESSURE: 76900 170.401 -136.597 -28.8835 -20.3487 -153.629 133.599 -7.74694 243.951 330.471 PRESSAVG: 76900 -29.432 104.179 75.1768 104.179 -11.9893 -98.711 75.1768 -98.711 130.654 GPRESSAVG: 76900 -23.6295 108.709 83.3675 100.348 -14.6214 -104.204 80.723 -95.5034 124.089 ENERGY: 76900 48.1733 133.9832 315.0203 0.0000 -32049.6209 3135.3443 0.0000 0.0000 5559.6030 -22857.4968 300.1523 -28417.0999 -22840.5884 297.8776 80.1326 115.7475 91365.2403 29.7443 28.6128 PRESSURE: 77000 60.4212 -121.357 12.8118 -121.357 -367.466 -50.8843 12.8118 -50.8843 92.6377 GPRESSURE: 77000 115.875 -235.425 7.99793 -179.666 -350.144 -138.253 -82.8601 60.7162 138.895 PRESSAVG: 77000 95.3275 -107.566 -124.981 -107.566 -155.65 49.8542 -124.981 49.8542 90.5555 GPRESSAVG: 77000 87.8238 -103.66 -140.399 -110.305 -152.139 53.0097 -120.874 36.2201 95.7349 TIMING: 77000 CPU: 14630.9, 0.175307/step Wall: 19517.4, 0.265084/step, 31.221 hours remaining, 21.617783 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: 77000 74.8991 130.7917 320.4324 0.0000 -32080.8428 3172.0565 0.0000 0.0000 5547.2142 -22835.4489 299.4834 -28382.6631 -22822.0373 300.2582 -71.4689 -31.7914 91252.0589 10.0777 10.4734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 77000 WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77100 195.45 -80.7742 -67.6615 -80.7742 -451.525 -188.362 -67.6615 -188.362 265.434 GPRESSURE: 77100 221.665 -28.9176 29.37 142.43 -430.821 -92.7871 -256.477 -315.615 312.15 PRESSAVG: 77100 27.0643 -189.54 -3.128 -189.54 12.1224 -97.4391 -3.128 -97.4391 -109.92 GPRESSAVG: 77100 34.1973 -185.408 0.763978 -192.697 5.11764 -96.9366 -16.0527 -92.0855 -112.756 ENERGY: 77100 55.8096 136.2308 314.7548 0.0000 -32035.8280 3100.5146 0.0000 0.0000 5570.8896 -22857.6287 300.7616 -28428.5182 -22843.6937 298.7758 3.1196 34.3311 91209.0983 -23.5777 -24.4802 PRESSURE: 77200 148.037 3.80716 -22.3922 3.80716 -363.765 33.6279 -22.3922 33.6279 208.46 GPRESSURE: 77200 213.651 -143.019 -80.3384 171.262 -299.955 70.7865 -72.2446 12.0208 192.44 PRESSAVG: 77200 70.925 -15.9862 -53.3914 -15.9862 -365.724 72.997 -53.3914 72.997 181.449 GPRESSAVG: 77200 70.8266 -19.2032 -44.7288 -21.6 -373.124 74.6384 -48.7583 74.5449 184.63 ENERGY: 77200 62.5378 149.2317 318.4576 0.0000 -32173.0937 3201.1339 0.0000 0.0000 5483.1779 -22958.5548 296.0262 -28441.7327 -22942.1619 299.8309 -2.4226 35.3789 91259.7890 -37.7835 -39.2223 WRITING COORDINATES TO DCD FILE AT STEP 77250 PRESSURE: 77300 281.537 -50.0227 333.854 -50.0227 -227.883 -231.929 333.854 -231.929 -527.216 GPRESSURE: 77300 350.378 134.133 89.9957 -141.718 -166.332 -166.581 451.313 -362.716 -590.544 PRESSAVG: 77300 40.0045 3.74536 -60.5285 3.74536 -16.5737 -125.383 -60.5285 -125.383 15.006 GPRESSAVG: 77300 33.7215 2.68872 -66.9518 10.6556 -13.6516 -121.274 -57.912 -128.373 17.5713 ENERGY: 77300 47.2600 130.0018 324.4581 0.0000 -32159.2800 3110.1128 0.0000 0.0000 5487.1618 -23060.2856 296.2413 -28547.4474 -23047.8620 298.0254 -157.8541 -135.4994 91234.3301 12.8122 12.5471 PRESSURE: 77400 -154.814 -228.693 168.872 -228.693 -682.731 -301.209 168.872 -301.209 -114.277 GPRESSURE: 77400 -118.061 -214.669 150.639 -319.374 -629.862 -302.093 148.784 -361.28 -55.8445 PRESSAVG: 77400 137.653 -134.415 -146.293 -134.415 -11.1371 -97.0885 -146.293 -97.0885 -5.11259 GPRESSAVG: 77400 137.466 -135.861 -153.658 -131.119 -12.0876 -108.712 -148.709 -97.4949 -4.32114 ENERGY: 77400 64.3864 130.0234 325.0392 0.0000 -32087.6412 3062.0727 0.0000 0.0000 5562.6050 -22943.5144 300.3144 -28506.1194 -22930.0150 298.1897 -317.2740 -267.9227 91218.6033 40.4678 40.3524 PRESSURE: 77500 205.876 -322.31 -111.055 -322.31 -151.972 71.765 -111.055 71.765 101.263 GPRESSURE: 77500 276.146 -344.104 78.9609 -240.215 9.58579 7.85773 -150.698 39.8906 -3.00245 PRESSAVG: 77500 66.8236 -170.518 -120.828 -170.518 -112.766 -173.717 -120.828 -173.717 -24.8687 GPRESSAVG: 77500 67.8415 -172.961 -110.888 -171.563 -107.584 -173.059 -120.945 -158.269 -23.7764 ENERGY: 77500 73.4827 130.0543 321.9801 0.0000 -32177.7243 3180.0350 0.0000 0.0000 5623.7100 -22848.4622 303.6133 -28472.1722 -22837.8813 298.8152 51.7223 94.2432 91086.7406 -23.6038 -21.1729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77600 -46.9527 343.546 62.9697 343.546 -99.1343 -167.611 62.9697 -167.611 191.248 GPRESSURE: 77600 -114.733 327.255 77.1585 434.91 -4.40073 -158.899 237.775 -190.628 290.478 PRESSAVG: 77600 150.017 138.342 26.8373 138.342 -243.089 -21.29 26.8373 -21.29 52.0754 GPRESSAVG: 77600 150.585 137.031 25.8435 131.693 -242.604 -12.7887 24.4222 -32.0873 51.8221 ENERGY: 77600 67.6734 142.1148 323.1196 0.0000 -32040.0306 3155.1355 0.0000 0.0000 5505.7479 -22846.2392 297.2448 -28351.9872 -22831.8933 299.8215 15.0536 57.1148 90766.5640 -13.6655 -13.3989 PRESSURE: 77700 134.752 131.449 214.295 131.449 76.8072 98.3072 214.295 98.3072 51.8462 GPRESSURE: 77700 141.23 232.517 228.059 -135.121 135.118 -92.3836 257.206 179.264 80.3544 PRESSAVG: 77700 53.7009 266.257 -20.2368 266.257 -14.8657 139.888 -20.2368 139.888 -28.1875 GPRESSAVG: 77700 52.6829 265.032 -18.5917 276.805 -11.561 130.848 -12.6712 150.106 -33.9923 ENERGY: 77700 60.8642 140.2723 321.2919 0.0000 -31971.4198 3110.0813 0.0000 0.0000 5502.7731 -22836.1370 297.0842 -28338.9101 -22827.4479 300.3093 87.8018 118.9006 91021.8653 3.5492 2.3766 WRITING COORDINATES TO DCD FILE AT STEP 77750 PRESSURE: 77800 235.009 292.248 61.1863 292.248 -290.2 409.045 61.1863 409.045 -96.5718 GPRESSURE: 77800 184.593 489.699 71.5274 366.295 -239.614 271.368 175.877 495.362 -35.0346 PRESSAVG: 77800 -35.1555 11.8369 43.0361 11.8369 134.452 44.3352 43.0361 44.3352 78.6316 GPRESSAVG: 77800 -33.82 12.0094 49.5951 11.0678 128.938 42.3627 35.1683 47.6926 83.2486 ENERGY: 77800 63.9933 141.7279 318.2125 0.0000 -32020.4910 3089.9134 0.0000 0.0000 5599.3903 -22807.2536 302.3003 -28406.6440 -22795.7095 301.0625 -50.5876 -30.0185 91506.2186 59.3094 59.4553 PRESSURE: 77900 362.98 -71.8201 -47.2016 -71.8201 -170.634 154.077 -47.2016 154.077 -124.027 GPRESSURE: 77900 324.573 -33.2597 28.9085 76.9561 -177.342 211.572 21.2859 -83.8391 84.6997 PRESSAVG: 77900 -148.896 41.3411 -117.086 41.3411 9.64085 149.265 -117.086 149.265 70.8535 GPRESSAVG: 77900 -153.872 40.2269 -119.836 38.2271 13.4694 154.256 -117.426 139.43 73.9219 ENERGY: 77900 63.9954 135.7616 316.0238 0.0000 -32100.7236 3191.7235 0.0000 0.0000 5580.3906 -22812.8288 301.2746 -28393.2194 -22799.1932 301.5134 22.7728 77.3104 91604.2056 -22.8007 -22.1601 PRESSURE: 78000 7.76454 378.168 351.958 378.168 -589.689 203.939 351.958 203.939 76.8865 GPRESSURE: 78000 -40.4018 351.386 460.284 233.076 -436.573 162.271 138.855 306.42 90.2861 PRESSAVG: 78000 -5.1196 143.435 52.3657 143.435 -168.298 70.73 52.3657 70.73 171.247 GPRESSAVG: 78000 1.00555 144.287 56.1636 142.705 -168.952 72.0952 40.133 68.7481 169.75 TIMING: 78000 CPU: 14777.6, 0.146729/step Wall: 19761.7, 0.244326/step, 28.7083 hours remaining, 21.616837 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: 78000 62.3535 147.5483 316.5652 0.0000 -32124.6412 3151.0638 0.0000 0.0000 5597.5988 -22849.5116 302.2036 -28447.1105 -22844.7868 301.4858 -168.3461 -128.8961 91860.4808 -0.7235 0.6014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 78000 WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78100 -137.674 263.199 37.455 263.199 800.905 -147.009 37.455 -147.009 415.861 GPRESSURE: 78100 59.6495 84.282 135.01 252.162 837.639 -170.231 71.2439 134.426 250.47 PRESSAVG: 78100 -29.2626 32.9565 111.925 32.9565 -20.3419 -88.786 111.925 -88.786 -0.355509 GPRESSAVG: 78100 -32.0582 40.1371 112.978 33.145 -11.5743 -78.8181 130.535 -78.3093 -6.63292 ENERGY: 78100 56.9914 130.6164 312.4089 0.0000 -32108.4757 3246.3465 0.0000 0.0000 5503.8694 -22858.2430 297.1433 -28362.1124 -22842.6566 297.9350 359.6971 382.5862 91786.6840 -16.6533 -16.7551 LDB: ============= START OF LOAD BALANCING ============== 19795.8 LDB: ============== END OF LOAD BALANCING =============== 19795.8 LDB: ============= START OF LOAD BALANCING ============== 19807.2 LDB: TIME 19807.2 LOAD: AVG 9.18789 MAX 11.1804 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.08474 LDB: TIME 19807.2 LOAD: AVG 9.18789 MAX 9.63432 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.08474 LDB: ============== END OF LOAD BALANCING =============== 19807.2 PRESSURE: 78200 212.746 -110.266 139.82 -110.266 -267.933 387.982 139.82 387.982 436.778 GPRESSURE: 78200 294.797 -124.934 224.623 -141.034 -192.198 482.747 98.3454 421.685 425.427 PRESSAVG: 78200 4.1941 -185.112 241.457 -185.112 -147.163 42.071 241.457 42.071 32.4567 GPRESSAVG: 78200 8.78881 -190.994 240.331 -186.182 -154.456 43.7885 241.099 37.1294 37.651 ENERGY: 78200 55.5410 121.2180 319.3641 0.0000 -32129.0887 3182.6113 0.0000 0.0000 5564.5465 -22885.8078 300.4192 -28450.3543 -22877.7468 299.8223 127.1969 176.0085 91456.3551 -36.8375 -36.0052 WRITING COORDINATES TO DCD FILE AT STEP 78250 PRESSURE: 78300 395.49 -104.549 -200.34 -104.549 421.561 142.225 -200.34 142.225 172.279 GPRESSURE: 78300 415.846 -54.6373 -145.843 -17.5956 436.014 309.176 -122.424 92.3628 312.592 PRESSAVG: 78300 -28.6235 -122.032 73.9561 -122.032 86.0765 137.336 73.9561 137.336 58.3782 GPRESSAVG: 78300 -28.4428 -125.874 71.5519 -114.651 89.7693 126.436 74.6753 141.844 62.1684 ENERGY: 78300 56.1958 138.0748 319.0504 0.0000 -32152.1271 3224.4831 0.0000 0.0000 5541.5447 -22872.7782 299.1774 -28414.3229 -22858.3847 298.9428 329.7766 388.1505 90850.8725 38.6104 41.1650 PRESSURE: 78400 605.626 -83.7207 -254.723 -83.7207 519.148 -442.68 -254.723 -442.68 -132.231 GPRESSURE: 78400 506.643 -127.826 -207.401 109.749 689.673 -380.949 -320.55 -479.032 -54.5066 PRESSAVG: 78400 24.1352 -80.7369 -10.3912 -80.7369 30.1627 15.1849 -10.3912 15.1849 -153.465 GPRESSAVG: 78400 21.0058 -76.9323 1.0382 -86.4363 27.798 23.6798 -15.5436 10.0391 -149.202 ENERGY: 78400 59.5634 136.8184 314.3723 0.0000 -32240.0573 3247.1516 0.0000 0.0000 5463.9810 -23018.1706 294.9898 -28482.1516 -23012.7733 296.4253 330.8479 380.6033 90689.4728 -33.0558 -33.4660 PRESSURE: 78500 118.956 -51.8605 -7.31689 -51.8605 249.918 325.678 -7.31689 325.678 -358.179 GPRESSURE: 78500 139.594 -115.238 -65.5889 -82.9872 258.553 258.957 104.79 481.203 -322.974 PRESSAVG: 78500 -40.2876 120.029 -82.7956 120.029 28.3861 39.6687 -82.7956 39.6687 -4.11035 GPRESSAVG: 78500 -35.2386 126.826 -84.9041 120.633 29.838 21.1682 -88.6156 61.3106 -11.1937 ENERGY: 78500 72.1200 131.7264 309.8116 0.0000 -32216.4958 3189.5224 0.0000 0.0000 5568.1736 -22945.1418 300.6150 -28513.3154 -22930.7575 297.6542 3.5653 25.0578 90860.4938 -5.3373 -5.5315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78600 487.416 -418.328 176.348 -418.328 574.744 111.426 176.348 111.426 214.76 GPRESSURE: 78600 609.277 -265.816 68.6834 -481.308 631.249 379.721 257.396 -16.9409 180.316 PRESSAVG: 78600 -50.824 121.462 18.3191 121.462 125.498 -77.5128 18.3191 -77.5128 -129.616 GPRESSAVG: 78600 -52.1431 121.461 11.1585 123.3 123.121 -62.8985 25.3904 -90.0267 -124.418 ENERGY: 78600 57.8923 139.9505 316.9111 0.0000 -32216.0218 3198.1011 0.0000 0.0000 5541.0621 -22962.1047 299.1513 -28503.1668 -22951.6879 298.6915 425.6401 473.6141 90524.1540 -18.3140 -17.8132 PRESSURE: 78700 27.8054 271.39 364.752 271.39 47.48 -22.374 364.752 -22.374 367.515 GPRESSURE: 78700 46.8556 326.254 256.793 154.96 60.8415 61.6141 477.247 -131.223 388.712 PRESSAVG: 78700 -65.6503 115.887 128.331 115.887 20.286 -2.0247 128.331 -2.0247 11.2101 GPRESSAVG: 78700 -69.1796 115.53 134.163 104.164 24.2324 -12.5645 127.675 11.3804 11.594 ENERGY: 78700 58.0297 136.4728 315.9440 0.0000 -32086.6051 3165.4639 0.0000 0.0000 5413.6029 -22997.0918 292.2700 -28410.6948 -22983.7316 297.6392 147.6003 165.4698 91277.8286 -11.3847 -11.1177 WRITING COORDINATES TO DCD FILE AT STEP 78750 PRESSURE: 78800 458.273 -435.17 -63.8678 -435.17 687.622 270.417 -63.8678 270.417 427.813 GPRESSURE: 78800 390.061 -630.168 -131.636 -404.8 688.695 40.3148 -66.5391 222.473 547.067 PRESSAVG: 78800 -110.732 -98.1831 -91.3647 -98.1831 -48.9841 -47.2078 -91.3647 -47.2078 235.405 GPRESSAVG: 78800 -107.735 -98.0009 -92.492 -96.1999 -55.4166 -35.2692 -96.3184 -71.3873 239.328 ENERGY: 78800 51.1948 126.3186 314.4166 0.0000 -32291.5631 3314.4615 0.0000 0.0000 5434.9412 -23050.2303 293.4220 -28485.1716 -23037.5127 296.0338 524.5695 541.9409 90914.0781 25.2296 25.3920 PRESSURE: 78900 18.8625 -202.854 175.423 -202.854 -94.4879 192.864 175.423 192.864 834.201 GPRESSURE: 78900 173.949 -358.889 66.5036 -60.7277 -112.557 145.535 123.771 197.737 826.283 PRESSAVG: 78900 -126.619 7.61109 -53.0968 7.61109 -7.42481 61.6116 -53.0968 61.6116 110.506 GPRESSAVG: 78900 -125.631 5.49266 -56.1855 18.3731 -4.94612 52.4318 -50.821 82.2367 108.129 ENERGY: 78900 54.6742 132.7133 315.1006 0.0000 -32237.8713 3217.4713 0.0000 0.0000 5512.6736 -23005.2381 297.6187 -28517.9118 -22999.0925 298.1312 252.8587 295.8916 90744.9129 -7.8460 -7.4826 PRESSURE: 79000 403.777 -54.3158 -15.6935 -54.3158 -290.885 4.28967 -15.6935 4.28967 -86.6554 GPRESSURE: 79000 342.683 -197.494 -105.502 160.895 -170.125 -15.6644 169.617 21.3329 -16.0944 PRESSAVG: 79000 -73.3005 -135.212 20.1009 -135.212 -35.6078 36.5271 20.1009 36.5271 106.237 GPRESSAVG: 79000 -73.6074 -140.404 22.3355 -132.361 -36.6124 42.8922 22.2285 23.6411 107.029 TIMING: 79000 CPU: 14949.3, 0.171663/step Wall: 19962.9, 0.201167/step, 23.5813 hours remaining, 23.431686 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: 79000 59.4714 128.1669 319.3273 0.0000 -32167.7592 3197.6082 0.0000 0.0000 5589.4515 -22873.7339 301.7638 -28463.1854 -22863.1266 297.4233 8.7454 52.1547 91714.0858 -0.8905 -1.0634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 79000 WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79100 -313.012 -104.843 -27.2876 -104.843 -252.797 137.038 -27.2876 137.038 -375.783 GPRESSURE: 79100 -205.503 -138.452 48.0281 -246.898 -229.723 154.262 134.508 -56.3949 -417.323 PRESSAVG: 79100 -128.64 53.8909 15.3276 53.8909 102.078 -6.68607 15.3276 -6.68607 148.89 GPRESSAVG: 79100 -125.586 66.8096 21.3357 41.366 100.594 -6.99251 10.3823 4.33611 148.354 ENERGY: 79100 68.0168 137.8636 312.8280 0.0000 -32131.1008 3073.9956 0.0000 0.0000 5509.5329 -23028.8639 297.4491 -28538.3968 -23022.5072 299.0054 -313.8641 -284.1832 91255.1948 40.7757 41.1207 PRESSURE: 79200 -26.3424 29.8698 -289.85 29.8698 -278.499 -6.66112 -289.85 -6.66112 7.35707 GPRESSURE: 79200 148.437 68.7436 -237.278 -82.4904 -237.133 -111.787 -437.777 4.92177 -110.639 PRESSAVG: 79200 -137.264 -163.612 14.4247 -163.612 134.883 36.5739 14.4247 36.5739 -20.9027 GPRESSAVG: 79200 -139.727 -167.128 11.2753 -165.063 134.447 28.0967 15.701 34.8071 -18.0099 ENERGY: 79200 60.5116 130.7502 318.4343 0.0000 -32111.1347 3108.5055 0.0000 0.0000 5497.0552 -22995.8779 296.7755 -28492.9331 -22981.6318 296.7935 -99.1614 -66.4451 90465.7139 -7.7615 -7.7634 WRITING COORDINATES TO DCD FILE AT STEP 79250 PRESSURE: 79300 -450.714 280.68 -175.264 280.68 165.603 179.441 -175.264 179.441 -163.84 GPRESSURE: 79300 -356.347 452.408 -263.108 175.963 216.601 -125.141 -183.376 281.848 -187.894 PRESSAVG: 79300 -175.01 8.30012 -36.9752 8.30012 282.617 -72.4195 -36.9752 -72.4195 -95.8021 GPRESSAVG: 79300 -173.869 4.11069 -48.9484 14.6455 285.323 -57.4841 -26.9058 -78.0251 -99.5792 ENERGY: 79300 59.1440 132.6739 314.9925 0.0000 -32033.3782 3080.2356 0.0000 0.0000 5526.4859 -22919.8463 298.3644 -28446.3322 -22905.8890 297.4772 -149.6506 -109.2135 90555.6041 3.9351 3.9580 PRESSURE: 79400 92.6311 231.432 -61.4005 231.432 -410.097 554.364 -61.4005 554.364 436.028 GPRESSURE: 79400 92.8889 125.364 39.7324 339.417 -390.095 765.312 -209.948 312.687 503.804 PRESSAVG: 79400 -77.3919 -118.693 67.4314 -118.693 73.5662 155.153 67.4314 155.153 20.1349 GPRESSAVG: 79400 -79.227 -120.654 68.449 -109.728 68.5277 142.544 64.1426 164.988 22.2933 ENERGY: 79400 60.0067 140.3709 315.8231 0.0000 -32123.7726 3121.5078 0.0000 0.0000 5536.0654 -22949.9987 298.8815 -28486.0641 -22940.3722 297.4873 39.5208 68.8660 90619.3433 5.4364 3.8647 PRESSURE: 79500 247.008 -26.5186 -40.882 -26.5186 142.286 -54.5071 -40.882 -54.5071 -286.651 GPRESSURE: 79500 240.425 -140.993 -58.365 289.437 132.747 41.4183 -150.773 -209.46 -128.916 PRESSAVG: 79500 8.49887 -152.214 -91.2414 -152.214 72.8398 111.765 -91.2414 111.765 -105.535 GPRESSAVG: 79500 11.6469 -148.057 -90.6996 -159.599 73.708 119.526 -89.7878 104.024 -106.458 ENERGY: 79500 57.7339 125.8102 317.6530 0.0000 -32169.4458 3180.3631 0.0000 0.0000 5564.9311 -22922.9544 300.4399 -28487.8856 -22918.1030 298.8419 34.2143 81.4186 90994.7965 -8.0656 -7.0344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79600 109.007 460.957 117.681 460.957 -549.538 -67.5797 117.681 -67.5797 -92.9539 GPRESSURE: 79600 175.414 477.394 74.7242 536.265 -523.788 -164.86 163.344 176.071 -47.0822 PRESSAVG: 79600 -12.477 100.295 -99.2533 100.295 -89.5334 -146.443 -99.2533 -146.443 65.2129 GPRESSAVG: 79600 -13.33 109.777 -100.474 104.361 -87.84 -150.956 -103.987 -144.269 63.3595 ENERGY: 79600 60.3277 145.3670 318.1711 0.0000 -32098.0375 3077.8605 0.0000 0.0000 5479.3581 -23016.9532 295.8200 -28496.3113 -23000.0998 298.0493 -177.8285 -131.8187 90753.5789 -12.2658 -12.6035 PRESSURE: 79700 -37.4368 362.996 234.272 362.996 -5.5461 -379.319 234.272 -379.319 50.8393 GPRESSURE: 79700 86.0941 238.834 255.527 522.937 77.0338 -502.089 194.72 -438.144 -67.4778 PRESSAVG: 79700 -76.7207 75.6785 29.9489 75.6785 -67.872 -215.455 29.9489 -215.455 91.2361 GPRESSAVG: 79700 -76.8257 62.7892 36.0996 71.1169 -65.4406 -209.992 36.2187 -222.106 90.3788 ENERGY: 79700 49.3361 140.4144 323.9138 0.0000 -32158.6284 3111.7032 0.0000 0.0000 5516.0356 -23017.2253 297.8002 -28533.2609 -23004.3748 298.2299 2.6188 31.8833 90692.7508 -17.7855 -17.2958 WRITING COORDINATES TO DCD FILE AT STEP 79750 PRESSURE: 79800 -329.963 -70.9462 -238.876 -70.9462 -106.838 -94.886 -238.876 -94.886 -125.808 GPRESSURE: 79800 -308.405 -263.244 -360.07 -79.4415 -84.6092 -100.795 -152.347 -131.63 -34.3167 PRESSAVG: 79800 -6.27802 -86.7511 -49.4909 -86.7511 -129.52 -185.325 -49.4909 -185.325 35.2721 GPRESSAVG: 79800 -13.0477 -81.4759 -56.0346 -88.7043 -130.097 -190.373 -49.6958 -178.246 38.003 ENERGY: 79800 56.3452 119.1801 318.3947 0.0000 -32034.9357 3073.0056 0.0000 0.0000 5516.1256 -22951.8845 297.8050 -28468.0101 -22940.8535 297.2300 -187.5364 -142.4437 91088.4633 -33.5085 -35.0473 PRESSURE: 79900 -170.67 -187.937 97.7701 -187.937 329.191 -150.824 97.7701 -150.824 -357.359 GPRESSURE: 79900 -105.744 -190.242 211.904 -83.8874 246.32 -101.062 112.05 -101.129 -280.315 PRESSAVG: 79900 -194.323 130.967 35.3566 130.967 145.163 -24.6526 35.3566 -24.6526 105.755 GPRESSAVG: 79900 -191.902 133.862 33.1119 131.764 143.556 -10.1573 35.8745 -35.6722 106.446 ENERGY: 79900 56.0843 136.1659 320.4896 0.0000 -32069.6664 3104.6247 0.0000 0.0000 5496.5052 -22955.7967 296.7458 -28452.3019 -22946.5066 298.1445 -66.2791 -46.5796 91442.8529 18.8651 19.3667 PRESSURE: 80000 934.47 -75.6686 -219.613 -75.6686 -195.322 -62.3889 -219.613 -62.3889 152.324 GPRESSURE: 80000 938.894 -136.379 -99.116 -74.0099 -205.288 -209.104 -91.4949 96.0199 235.868 PRESSAVG: 80000 -89.8254 0.944837 -51.3921 0.944837 32.3088 -37.8727 -51.3921 -37.8727 140.318 GPRESSAVG: 80000 -89.6976 -5.91901 -46.2057 6.46098 32.5097 -41.0153 -56.1121 -33.0309 135.18 TIMING: 80000 CPU: 15133, 0.183691/step Wall: 20182.3, 0.219435/step, 25.6617 hours remaining, 23.329819 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: 80000 50.0760 153.5572 311.6218 0.0000 -32151.0992 3210.6496 0.0000 0.0000 5516.9533 -22908.2413 297.8497 -28425.1946 -22898.2502 298.3323 297.1572 323.1578 91524.5975 27.6005 25.9973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 80000 WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80100 424.955 292.967 252.571 292.967 -107.637 -372.767 252.571 -372.767 283.996 GPRESSURE: 80100 374.098 332.267 308.866 151.072 16.7308 -325.434 247.78 -371.602 308.488 PRESSAVG: 80100 23.7538 10.6449 119.471 10.6449 -248.24 -98.8403 119.471 -98.8403 247.844 GPRESSAVG: 80100 30.9891 12.4462 114.524 -1.58105 -255.598 -101.663 119.401 -83.5447 248.545 ENERGY: 80100 57.6154 139.1343 322.7620 0.0000 -32078.3047 3191.7951 0.0000 0.0000 5564.7658 -22802.2320 300.4310 -28366.9978 -22785.3561 300.2367 200.4379 233.1058 91469.5885 7.7859 7.9786 LDB: ============= START OF LOAD BALANCING ============== 20210.7 LDB: ============== END OF LOAD BALANCING =============== 20210.7 LDB: ============= START OF LOAD BALANCING ============== 20219.7 LDB: TIME 20219.7 LOAD: AVG 8.46715 MAX 8.73716 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.6983 LDB: TIME 20219.7 LOAD: AVG 8.46715 MAX 8.73716 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.6983 LDB: ============== END OF LOAD BALANCING =============== 20219.7 PRESSURE: 80200 -515.947 29.1932 300.869 29.1932 -64.7991 27.1196 300.869 27.1196 -26.6673 GPRESSURE: 80200 -410.148 74.4131 119.07 77.9577 -47.3709 -6.84333 384.887 104.288 -60.0186 PRESSAVG: 80200 -7.83803 2.48258 170.359 2.48258 -106.314 91.5321 170.359 91.5321 40.7777 GPRESSAVG: 80200 -11.1205 -2.00782 174.402 14.1033 -97.2376 95.0956 182.81 83.9525 33.1975 ENERGY: 80200 70.3491 133.7532 315.5741 0.0000 -31947.6584 3106.7248 0.0000 0.0000 5549.4458 -22771.8114 299.6039 -28321.2572 -22759.7834 302.0795 -202.4712 -172.5126 91747.2911 -24.4581 -25.0535 WRITING COORDINATES TO DCD FILE AT STEP 80250 PRESSURE: 80300 -468.707 258.452 55.2813 258.452 -82.9261 -62.3798 55.2813 -62.3798 235.15 GPRESSURE: 80300 -476.066 121 61.5319 393.016 19.2815 -20.0262 130.382 58.8029 191.493 PRESSAVG: 80300 -111.806 75.8041 68.9652 75.8041 49.5708 -24.8867 68.9652 -24.8867 116.164 GPRESSAVG: 80300 -112.009 76.9821 80.129 72.1954 48.9858 -27.4196 57.6503 -26.8481 117.462 ENERGY: 80300 67.9026 131.2901 314.7958 0.0000 -32007.7590 3143.2589 0.0000 0.0000 5556.8585 -22793.6532 300.0041 -28350.5117 -22780.1460 299.9364 -105.4943 -88.4306 92048.4475 17.9762 18.1461 PRESSURE: 80400 186.227 -82.1205 100.157 -82.1205 292.576 -132.366 100.157 -132.366 524.451 GPRESSURE: 80400 206.3 -177.622 9.37744 -50.9147 338.865 -310.715 -74.7327 -43.567 614.928 PRESSAVG: 80400 -124.362 -35.267 15.4498 -35.267 -30.006 79.4986 15.4498 79.4986 187.409 GPRESSAVG: 80400 -124.09 -35.8966 7.8789 -37.8343 -33.7417 76.2321 27.2467 85.065 193.138 ENERGY: 80400 61.7799 131.5636 319.4444 0.0000 -32122.9065 3250.2730 0.0000 0.0000 5502.5911 -22857.2545 297.0743 -28359.8456 -22847.7289 301.0850 334.4182 386.6978 91285.0388 11.0135 11.7688 PRESSURE: 80500 -411.814 -291.053 114.301 -291.053 -93.2318 -25.7131 114.301 -25.7131 -197.123 GPRESSURE: 80500 -371.441 -633.538 110.279 -4.30883 28.864 25.8464 171.521 -254.139 -257.607 PRESSAVG: 80500 -87.3357 -153.934 -73.2626 -153.934 -40.7986 -47.6031 -73.2626 -47.6031 61 GPRESSAVG: 80500 -87.0391 -154.822 -78.4451 -154.581 -34.7948 -40.0537 -74.3008 -58.9733 54.5043 ENERGY: 80500 58.7043 119.7628 316.6148 0.0000 -32129.2945 3157.7190 0.0000 0.0000 5581.7434 -22894.7501 301.3476 -28476.4936 -22880.0754 300.0722 -234.0562 -200.0614 91994.8419 -22.3781 -22.4432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80600 -211.213 7.83576 86.4024 7.83576 27.8864 -58.7771 86.4024 -58.7771 -774.747 GPRESSURE: 80600 -147.029 55.0805 24.2614 239.665 26.5396 -280.158 -24.1422 46.6384 -734.549 PRESSAVG: 80600 169.516 95.2804 105.931 95.2804 104.708 24.1071 105.931 24.1071 -179.424 GPRESSAVG: 80600 169.629 84.6176 107.15 101.936 98.2274 15.3088 96.8129 31.2763 -173.992 ENERGY: 80600 62.8264 139.9693 318.7531 0.0000 -32020.2807 3090.5073 0.0000 0.0000 5515.5625 -22892.6621 297.7746 -28408.2246 -22877.0574 298.7012 -319.3577 -285.0128 91711.6407 31.6000 31.2882 PRESSURE: 80700 504.889 -23.818 171.379 -23.818 20.1431 -72.48 171.379 -72.48 -122.17 GPRESSURE: 80700 549.217 -82.5038 528.684 21.1404 -31.8704 -48.5707 -29.2756 -201.658 -35.2992 PRESSAVG: 80700 59.1334 -39.4986 -24.3928 -39.4986 150.331 -39.6572 -24.3928 -39.6572 -107.047 GPRESSAVG: 80700 54.3514 -33.2884 -22.289 -39.6462 152.863 -39.8153 -13.3323 -39.5486 -103.933 ENERGY: 80700 52.9032 141.1487 310.6456 0.0000 -32163.4050 3218.8966 0.0000 0.0000 5533.1074 -22906.7034 298.7218 -28439.8109 -22896.5549 300.8242 134.2876 160.6824 91718.1053 34.1393 34.4268 WRITING COORDINATES TO DCD FILE AT STEP 80750 PRESSURE: 80800 -330.656 263.543 79.8387 263.543 -189.149 -224.423 79.8387 -224.423 -105.492 GPRESSURE: 80800 -447.971 273.938 152.694 296.613 -172.696 -164.038 41.8397 -170.039 57.3229 PRESSAVG: 80800 -2.79867 -76.7076 105.421 -76.7076 59.61 -63.1567 105.421 -63.1567 -105.394 GPRESSAVG: 80800 -0.545927 -78.9745 98.1436 -84.2131 56.8826 -55.8506 108.253 -68.857 -105.412 ENERGY: 80800 64.5494 140.8439 320.2040 0.0000 -32031.6183 3083.7161 0.0000 0.0000 5557.9000 -22864.4050 300.0604 -28422.3050 -22851.3265 302.3467 -208.4324 -187.7814 91558.5506 -16.1941 -16.3586 PRESSURE: 80900 105.333 487.609 233.98 487.609 574.402 -93.8405 233.98 -93.8405 69.3522 GPRESSURE: 80900 207.544 504.928 103.441 400.926 642.648 -270.312 362.405 -20.6762 59.7647 PRESSAVG: 80900 20.8781 55.5114 -76.6294 55.5114 33.3999 -127.336 -76.6294 -127.336 -98.5064 GPRESSAVG: 80900 17.2906 57.8288 -63.3123 65.9978 38.2458 -128.567 -99.4015 -125.777 -99.0569 ENERGY: 80900 59.2638 144.7093 315.4352 0.0000 -32202.7413 3197.7564 0.0000 0.0000 5651.7659 -22833.8108 305.1280 -28485.5767 -22819.8249 300.0608 249.6957 303.3189 90899.7818 -14.7428 -14.5068 PRESSURE: 81000 -157.739 55.8512 238.71 55.8512 207.162 98.27 238.71 98.27 -49.6505 GPRESSURE: 81000 -127.028 129.705 393.683 -94.8281 179.266 144.502 249.498 79.6494 24.3325 PRESSAVG: 81000 -137.855 147.073 -22.706 147.073 7.82469 17.1822 -22.706 17.1822 19.5698 GPRESSAVG: 81000 -142.951 152.427 -21.0155 136.7 9.1669 12.0318 -10.8077 14.6249 20.2286 TIMING: 81000 CPU: 15310.7, 0.177779/step Wall: 20414.6, 0.232355/step, 27.1081 hours remaining, 23.344528 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: 81000 52.6640 125.1634 316.3587 0.0000 -31984.4997 3096.0172 0.0000 0.0000 5504.3615 -22889.9349 297.1699 -28394.2964 -22879.8175 299.9484 -0.0759 25.5236 91758.4052 -36.8203 -37.8519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 81000 WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81100 -118.027 -64.2041 622.553 -64.2041 780.626 322.864 622.553 322.864 845.587 GPRESSURE: 81100 -1.22228 -161.268 680.795 114.126 717.486 312.573 553.045 278.508 944.817 PRESSAVG: 81100 -14.7347 159.03 244.047 159.03 60.1142 54.9128 244.047 54.9128 57.7444 GPRESSAVG: 81100 -8.28852 152.264 232.312 161.186 59.2673 56.6223 254.363 67.5608 52.9284 ENERGY: 81100 54.5519 154.3824 314.6100 0.0000 -32309.2921 3304.1557 0.0000 0.0000 5534.5491 -22947.0430 298.7997 -28481.5921 -22933.1798 297.6328 502.7284 553.6935 91446.5671 34.3746 34.6357 PRESSURE: 81200 20.1127 531.014 306.755 531.014 -172.509 -18.3033 306.755 -18.3033 -169.06 GPRESSURE: 81200 49.141 479.228 376.646 426.45 -67.5621 7.06039 341.592 -116.592 -137.619 PRESSAVG: 81200 -41.5653 162.968 253.539 162.968 -66.9409 -36.4441 253.539 -36.4441 62.8915 GPRESSAVG: 81200 -43.7458 163.801 266.906 163.456 -70.9382 -28.6103 253.367 -51.5474 67.3072 ENERGY: 81200 50.7296 139.5745 315.6663 0.0000 -32114.4156 3097.7688 0.0000 0.0000 5512.0735 -22998.6029 297.5863 -28510.6764 -22985.9592 296.6898 -107.1519 -52.0134 91739.7537 -15.2049 -15.7922 WRITING COORDINATES TO DCD FILE AT STEP 81250 PRESSURE: 81300 -39.9302 194.605 173.66 194.605 -263.687 -276.388 173.66 -276.388 -180.958 GPRESSURE: 81300 42.4772 374.98 164.926 92.298 -270.103 -356.393 154.439 -58.912 -101.71 PRESSAVG: 81300 -153.013 70.7756 190.175 70.7756 228.612 -78.8001 190.175 -78.8001 -55.1729 GPRESSAVG: 81300 -161.168 81.6009 186.785 66.7221 232.447 -84.0172 185.897 -76.9873 -49.5292 ENERGY: 81300 59.3518 128.2554 319.6608 0.0000 -32192.3022 3153.5260 0.0000 0.0000 5513.6196 -23017.8885 297.6697 -28531.5081 -23004.1912 295.6299 -161.5250 -109.7787 92007.7637 6.8087 7.2498 PRESSURE: 81400 -637.649 -16.7845 367.574 -16.7845 -816.472 -13.9434 367.574 -13.9434 45.6546 GPRESSURE: 81400 -569.301 108.207 324.13 -66.7481 -847.123 -94.7905 466.226 107.263 83.8635 PRESSAVG: 81400 -103.741 -13.7666 7.71535 -13.7666 185.512 -12.5302 7.71535 -12.5302 -53.9482 GPRESSAVG: 81400 -102.851 -10.4157 3.92387 -12.694 190.888 -5.95979 10.1454 -21.098 -58.7467 ENERGY: 81400 59.5306 138.6349 318.3136 0.0000 -32046.0952 3077.2954 0.0000 0.0000 5555.4981 -22896.8226 299.9307 -28452.3207 -22881.0289 300.1602 -469.4888 -444.1871 92308.1643 9.2744 9.7635 PRESSURE: 81500 99.7006 137.916 90.6222 137.916 -14.5867 122.627 90.6222 122.627 302.086 GPRESSURE: 81500 121.979 230.054 291.708 143.745 -17.6385 90.4962 -72.5519 282.083 333.048 PRESSAVG: 81500 88.4185 -113.003 74.9511 -113.003 -25.776 -20.5768 74.9511 -20.5768 0.00511359 GPRESSAVG: 81500 86.295 -121.784 82.3198 -104.98 -31.451 -37.0201 71.9419 -13.8806 7.69585 ENERGY: 81500 60.9882 134.5873 316.4565 0.0000 -32047.2871 3190.2430 0.0000 0.0000 5523.0861 -22821.9262 298.1808 -28345.0123 -22808.5246 299.5258 129.0666 145.7962 92111.2165 20.8825 20.8466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81600 -155.289 291.339 31.9179 291.339 -346.357 152.581 31.9179 152.581 64.5598 GPRESSURE: 81600 -180.273 238.35 -174.626 268.361 -227.922 204.413 279.482 7.19315 82.3993 PRESSAVG: 81600 -76.2695 -15.5753 104.24 -15.5753 -100.855 -22.9708 104.24 -22.9708 196.623 GPRESSAVG: 81600 -74.6873 -18.1059 97.5282 -30.0252 -96.8074 -25.8406 105.583 -22.9265 189.376 ENERGY: 81600 60.1539 130.2720 317.5260 0.0000 -32148.8339 3170.6503 0.0000 0.0000 5599.6529 -22870.5789 302.3145 -28470.2318 -22859.8175 300.5837 -145.6955 -108.5984 91896.8257 6.4994 5.9604 PRESSURE: 81700 -160.17 242.427 -26.5765 242.427 -452.562 -425.969 -26.5765 -425.969 374.909 GPRESSURE: 81700 -67.0182 168.742 -339.421 216.529 -484.373 -395.323 103.206 -398.102 387.253 PRESSAVG: 81700 35.4901 -18.0215 59.1409 -18.0215 -56.8557 -144.243 59.1409 -144.243 154.964 GPRESSAVG: 81700 34.0058 -15.0674 64.7258 -7.51633 -49.3173 -130.297 51.6845 -148.296 152.308 ENERGY: 81700 60.6595 152.2973 314.0782 0.0000 -31933.0952 3124.6346 0.0000 0.0000 5563.4345 -22717.9910 300.3591 -28281.4255 -22701.0923 299.3780 -79.2744 -54.7128 92080.6777 44.5327 45.6656 WRITING COORDINATES TO DCD FILE AT STEP 81750 PRESSURE: 81800 -346.898 -464.541 -26.3279 -464.541 -434.261 7.68116 -26.3279 7.68116 611.107 GPRESSURE: 81800 -378.784 -504.031 76.0573 -474.428 -254.394 -228.998 -87.4466 -7.34114 587.115 PRESSAVG: 81800 -4.91192 -19.9197 31.3779 -19.9197 -230.107 -27.7478 31.3779 -27.7478 177.578 GPRESSAVG: 81800 -2.375 -13.1856 40.5223 -18.5105 -234.663 -27.9522 31.11 -30.4087 183.251 ENERGY: 81800 70.0058 135.9238 315.7642 0.0000 -31945.7499 3126.7398 0.0000 0.0000 5569.7422 -22727.5741 300.6997 -28297.3163 -22715.6322 300.6116 -56.6840 -15.3542 91631.1397 -19.1472 -17.9289 PRESSURE: 81900 -214.152 -114.754 123.459 -114.754 311.285 -45.8636 123.459 -45.8636 -103.199 GPRESSURE: 81900 -168.352 -136.964 44.8566 -18.5059 228.73 -280.88 227.479 256.876 40.0695 PRESSAVG: 81900 -70.5986 -148.512 -176.448 -148.512 -3.25178 96.694 -176.448 96.694 117.93 GPRESSAVG: 81900 -68.4575 -163.837 -188.803 -141.758 -3.5672 96.6578 -166.354 106.079 116.025 ENERGY: 81900 58.3518 132.6775 319.1965 0.0000 -32061.1857 3161.3192 0.0000 0.0000 5508.2376 -22881.4032 297.3792 -28389.6408 -22860.9378 299.6319 -2.0221 33.4827 91422.3238 14.6932 14.6669 PRESSURE: 82000 377.154 111.729 121.302 111.729 -113.763 417.445 121.302 417.445 199.068 GPRESSURE: 82000 464.51 -9.35184 -55.5693 9.01143 -51.6025 433.273 166.553 429.558 175.313 PRESSAVG: 82000 -143.24 -59.7635 93.1115 -59.7635 58.5702 4.24462 93.1115 4.24462 30.5481 GPRESSAVG: 82000 -139.107 -54.9705 99.1028 -66.2178 59.7299 -2.01119 83.7943 4.50557 28.3191 TIMING: 82000 CPU: 15494, 0.183295/step Wall: 20667.5, 0.252837/step, 29.4274 hours remaining, 23.371597 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: 82000 63.9881 139.5050 317.9438 0.0000 -32123.1284 3238.4005 0.0000 0.0000 5631.4063 -22731.8847 304.0288 -28363.2910 -22720.4855 301.1321 154.1527 196.0736 91714.7232 -18.0404 -17.0192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 82000 WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82100 -132.562 -11.8974 -441.374 -11.8974 7.01438 141.929 -441.374 141.929 302.422 GPRESSURE: 82100 -142.479 19.7551 -294.073 -13.779 106.054 97.5121 -455.766 57.8345 380.704 PRESSAVG: 82100 -44.5123 -183.367 113.221 -183.367 -170.692 -68.6827 113.221 -68.6827 153.078 GPRESSAVG: 82100 -52.3631 -174.388 114.063 -187.368 -168.346 -67.9031 110.075 -74.1734 156.088 ENERGY: 82100 51.3701 127.8609 315.6267 0.0000 -31919.6173 3105.7490 0.0000 0.0000 5615.1454 -22703.8653 303.1509 -28319.0107 -22690.0015 301.0828 58.9582 114.7599 91758.4341 -20.7089 -21.5403 LDB: ============= START OF LOAD BALANCING ============== 20706.9 LDB: ============== END OF LOAD BALANCING =============== 20706.9 LDB: ============= START OF LOAD BALANCING ============== 20719.9 LDB: TIME 20719.9 LOAD: AVG 11.1351 MAX 13.4344 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 3.14591 LDB: TIME 20719.9 LOAD: AVG 11.1351 MAX 11.6841 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 3.14591 LDB: ============== END OF LOAD BALANCING =============== 20719.9 PRESSURE: 82200 176.531 124.632 406.328 124.632 -256.437 178.077 406.328 178.077 -546.19 GPRESSURE: 82200 211.18 73.6247 586.029 239.178 -197.846 64.0896 182.996 456.527 -533.29 PRESSAVG: 82200 -6.33203 261.562 -4.19961 261.562 48.1036 54.8981 -4.19961 54.8981 -8.08641 GPRESSAVG: 82200 -10.0228 254.002 3.07232 261.763 46.9158 54.7764 3.95635 57.3262 -5.65064 ENERGY: 82200 69.1486 142.8957 317.6250 0.0000 -32012.9716 3100.9486 0.0000 0.0000 5658.4513 -22723.9024 305.4889 -28382.3537 -22714.4504 303.7045 -208.6986 -173.3187 91547.7500 11.2284 10.4141 WRITING COORDINATES TO DCD FILE AT STEP 82250 PRESSURE: 82300 -561.151 -277.448 -132.264 -277.448 87.8117 61.2927 -132.264 61.2927 -490.238 GPRESSURE: 82300 -545.274 -211.111 -171.171 -236.925 92.398 82.715 -187.403 39.4888 -431.018 PRESSAVG: 82300 50.6228 91.1605 90.8431 91.1605 3.21921 238.884 90.8431 238.884 88.9031 GPRESSAVG: 82300 60.7553 95.2685 93.3361 95.7377 -2.53337 247.295 86.5882 239.691 79.0785 ENERGY: 82300 66.9154 140.3872 323.6454 0.0000 -31884.7331 3020.6348 0.0000 0.0000 5636.1354 -22697.0149 304.2841 -28333.1503 -22684.9546 303.1845 -321.1923 -294.6314 91967.9459 47.5817 45.7668 PRESSURE: 82400 -601.606 161.072 305.923 161.072 -366.972 314.364 305.923 314.364 -290.871 GPRESSURE: 82400 -498.605 36.376 309.44 179.132 -355.567 302.163 418.526 456.477 -307.86 PRESSAVG: 82400 -40.6428 -39.4784 184.317 -39.4784 -116.542 220.127 184.317 220.127 124.503 GPRESSAVG: 82400 -44.7177 -45.1785 173.602 -39.9838 -121.846 213.302 193.13 223.325 137.757 ENERGY: 82400 54.8353 147.5868 317.3068 0.0000 -31784.6857 2943.7322 0.0000 0.0000 5524.5774 -22796.6472 298.2613 -28321.2245 -22783.0491 302.0667 -419.8161 -387.3441 91447.6251 -10.8939 -9.6023 PRESSURE: 82500 214.026 -35.7724 221.693 -35.7724 -495.351 196.362 221.693 196.362 83.8185 GPRESSURE: 82500 241.895 -80.4893 265.24 20.4385 -424.83 68.0773 242.479 99.5097 108.551 PRESSAVG: 82500 83.1699 112.928 -50.198 112.928 -111.474 151.524 -50.198 151.524 58.2639 GPRESSAVG: 82500 83.8959 107.843 -41.3753 113.65 -106.531 145.856 -62.0517 148.464 53.5734 ENERGY: 82500 64.2890 143.1342 324.8706 0.0000 -32067.8655 3091.8652 0.0000 0.0000 5588.8058 -22854.9007 301.7289 -28443.7064 -22837.5540 299.7480 -65.8356 -24.7946 91171.5860 9.9866 10.3127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 WRITING COORDINATES TO DCD FILE AT STEP 82500 WRITING COORDINATES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82600 -159.416 167.594 65.4275 167.594 -398.418 -20.1177 65.4275 -20.1177 98.3468 GPRESSURE: 82600 22.0637 124.936 82.4074 295.638 -387.394 -61.0416 110.437 -16.2591 5.07961 PRESSAVG: 82600 -67.4697 111.603 -11.5504 111.603 184.344 72.2145 -11.5504 72.2145 -15.4526 GPRESSAVG: 82600 -61.4083 121.828 -16.6671 107.821 183.765 71.0363 -5.44874 77.3523 -22.1082 ENERGY: 82600 68.9756 132.8575 317.3177 0.0000 -32172.6045 3140.1906 0.0000 0.0000 5578.4672 -22934.7960 301.1707 -28513.2632 -22926.1817 299.1721 -153.1622 -120.0835 91343.3860 33.8074 33.4161 PRESSURE: 82700 42.3123 -18.5729 286.36 -18.5729 229.064 -176.331 286.36 -176.331 308.253 GPRESSURE: 82700 88.9692 15.2689 227.218 -144.227 267.863 -97.7987 453.252 -76.3489 320.264 PRESSAVG: 82700 -107.066 -47.7777 -109.811 -47.7777 29.6274 41.0154 -109.811 41.0154 111.038 GPRESSAVG: 82700 -113.679 -49.712 -97.904 -47.854 29.9485 44.3431 -112.905 38.4414 117.326 ENERGY: 82700 62.8826 137.9663 317.8898 0.0000 -32250.1136 3232.6770 0.0000 0.0000 5546.0622 -22952.6357 299.4212 -28498.6979 -22942.5350 298.0121 193.2097 225.6985 91244.5930 11.1998 11.1986 WRITING COORDINATES TO DCD FILE AT STEP 82750 PRESSURE: 82800 -756.16 490.623 377.046 490.623 212.585 -51.3928 377.046 -51.3928 294.615 GPRESSURE: 82800 -779.519 566.763 355.958 455.213 247.633 -7.55072 262.062 68.2066 370.038 PRESSAVG: 82800 -218.794 -143.325 -119.499 -143.325 74.6121 190.902 -119.499 190.902 113.092 GPRESSAVG: 82800 -218.543 -152.456 -126.731 -144.552 73.0563 189.986 -115.409 191.708 111.538 ENERGY: 82800 60.6530 128.3861 320.2027 0.0000 -32132.3989 3112.6791 0.0000 0.0000 5566.1853 -22944.2928 300.5077 -28510.4781 -22931.0616 299.2107 -82.9865 -53.9494 91460.6031 -10.3633 -11.3162 PRESSURE: 82900 -137.7 -245.232 -314.776 -245.232 -97.3729 -134.908 -314.776 -134.908 845.079 GPRESSURE: 82900 -143.328 -190.85 -230.435 -365.464 -41.8684 -132.205 -246.37 -226.544 863.105 PRESSAVG: 82900 -166.131 32.7102 87.1335 32.7102 41.9766 -17.1835 87.1335 -17.1835 134.845 GPRESSAVG: 82900 -163.178 37.768 92.2456 22.5591 40.4382 -11.9385 81.6581 -18.0441 132.65 ENERGY: 82900 64.6130 147.9381 321.2165 0.0000 -32200.8217 3253.4585 0.0000 0.0000 5482.7993 -22930.7963 296.0058 -28413.5956 -22917.9401 297.0591 203.3353 225.9696 91466.4665 3.5633 3.3032 PRESSURE: 83000 204.545 -211.646 -210.103 -211.646 472.932 106.332 -210.103 106.332 359.378 GPRESSURE: 83000 224.062 -348.368 -48.2344 -241.19 537.649 -78.9564 -210.223 175.004 415.019 PRESSAVG: 83000 -163.978 -96.0417 41.8376 -96.0417 69.922 168.734 41.8376 168.734 -98.151 GPRESSAVG: 83000 -165.441 -103.101 41.9093 -88.385 74.8921 151.855 42.2501 174.664 -104.04 TIMING: 83000 CPU: 15699.5, 0.205453/step Wall: 20949.9, 0.282378/step, 32.7872 hours remaining, 25.076889 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: 83000 50.3528 132.3928 315.3808 0.0000 -32202.8231 3238.1447 0.0000 0.0000 5579.3812 -22887.1707 301.2201 -28466.5519 -22883.5242 299.0547 345.6183 392.2429 91127.9083 -64.0691 -64.8629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 83000 WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83100 -498.1 -258.124 -70.7427 -258.124 -346.97 61.2458 -70.7427 61.2458 -50.0394 GPRESSURE: 83100 -465.831 -348.701 145.216 -286.137 -257.938 177.268 -385.062 -76.44 -96.1916 PRESSAVG: 83100 -164.913 -177.685 -119.543 -177.685 132.482 25.9859 -119.543 25.9859 49.561 GPRESSAVG: 83100 -157.413 -167.533 -131.864 -180.25 126.842 22.7689 -120.213 33.9888 48.194 ENERGY: 83100 46.3836 143.5295 315.9673 0.0000 -31968.4253 3015.3293 0.0000 0.0000 5543.4114 -22903.8042 299.2781 -28447.2156 -22892.3917 298.1893 -298.3696 -273.3200 91236.3286 5.7101 5.8742 PRESSURE: 83200 -14.4145 -371.639 -223.996 -371.639 433.458 344.592 -223.996 344.592 419.661 GPRESSURE: 83200 59.452 -381.583 -280.974 -114.485 485.144 372.844 -183.369 404.978 369.731 PRESSAVG: 83200 -100.612 -56.6443 -131.485 -56.6443 62.3648 2.04421 -131.485 2.04421 54.5535 GPRESSAVG: 83200 -109.491 -59.606 -115.844 -47.8067 67.7432 14.3468 -133.037 -7.62927 53.6512 ENERGY: 83200 57.7986 136.0145 320.6150 0.0000 -32147.9046 3200.3145 0.0000 0.0000 5512.2228 -22920.9392 297.5943 -28433.1621 -22905.2164 300.0153 279.5680 304.7756 90746.5005 5.4353 3.9678 WRITING COORDINATES TO DCD FILE AT STEP 83250 PRESSURE: 83300 -271.403 216.811 -56.9904 216.811 81.9462 -143.608 -56.9904 -143.608 261.319 GPRESSURE: 83300 -349.033 -37.3345 18.4075 388.278 165.547 -132.786 -121.299 16.4593 396.667 PRESSAVG: 83300 -118.713 -189.694 -170.534 -189.694 -66.534 7.19416 -170.534 7.19416 87.6744 GPRESSAVG: 83300 -120.544 -192.899 -176.321 -190.057 -70.5138 7.29578 -172.245 15.1303 95.0791 ENERGY: 83300 52.0926 142.8210 317.2401 0.0000 -32016.2018 3122.9953 0.0000 0.0000 5474.0982 -22906.9546 295.5361 -28381.0528 -22888.0017 299.8003 23.9540 71.0600 91302.9335 -32.5244 -31.9929 PRESSURE: 83400 -515.754 -101.228 166.812 -101.228 -920.427 -75.3665 166.812 -75.3665 -543.005 GPRESSURE: 83400 -462.476 -294.488 -92.4698 20.7772 -751.073 -182.36 273.822 189.394 -624.782 PRESSAVG: 83400 -14.713 -137.457 141.703 -137.457 32.379 -183.446 141.703 -183.446 -12.5845 GPRESSAVG: 83400 -10.6915 -135.577 141.382 -145.318 32.0953 -189.32 153.722 -185.009 -14.8398 ENERGY: 83400 56.6717 128.5288 316.5883 0.0000 -31847.9901 2946.1170 0.0000 0.0000 5351.4035 -23048.6809 288.9120 -28400.0844 -23034.5966 295.7448 -659.7287 -612.7769 91681.7837 1.6938 2.1880 PRESSURE: 83500 -526.638 -135.555 10.1499 -135.555 80.3677 216.16 10.1499 216.16 -603.863 GPRESSURE: 83500 -636.521 -136.593 75.8814 -58.74 107.916 118.138 -42.5029 94.0405 -452.091 PRESSAVG: 83500 -80.4676 0.630038 34.383 0.630038 6.26533 -67.2123 34.383 -67.2123 -12.4107 GPRESSAVG: 83500 -77.9319 -2.30816 33.4088 -2.45661 2.38388 -65.4465 33.9361 -77.1188 -12.0792 ENERGY: 83500 57.3337 143.5167 315.5543 0.0000 -32088.7764 3058.6172 0.0000 0.0000 5510.5318 -23003.2228 297.5030 -28513.7545 -22987.0443 296.7841 -350.0444 -326.8986 91416.8463 -28.8710 -29.2091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE AT STEP 83500 WRITING COORDINATES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83600 -61.0769 -636.227 33.4414 -636.227 216.406 170.765 33.4414 170.765 -223.881 GPRESSURE: 83600 12.6015 -253.842 124.464 -730.661 54.0267 429.004 1.69371 73.8278 -85.9533 PRESSAVG: 83600 -1.19365 -187.911 6.43021 -187.911 61.2445 126.269 6.43021 126.269 -62.9206 GPRESSAVG: 83600 -0.934479 -176.167 18.7629 -184.528 61.4953 132.792 -7.02221 134.141 -65.3074 ENERGY: 83600 60.4995 132.9713 315.6802 0.0000 -32000.5330 3153.3603 0.0000 0.0000 5392.8754 -22945.1462 291.1510 -28338.0216 -22931.3495 295.5627 -22.8505 -6.4417 91285.6953 -0.9566 -1.5822 PRESSURE: 83700 95.49 -238.293 -153.991 -238.293 -329.173 -22.2171 -153.991 -22.2171 -300.881 GPRESSURE: 83700 243.864 -296.206 -137.402 -163.298 -332.879 5.18003 -262.127 -53.1325 -349.677 PRESSAVG: 83700 -110.418 -91.7606 67.9513 -91.7606 80.5437 -86.2338 67.9513 -86.2338 53.0329 GPRESSAVG: 83700 -111.839 -89.8721 47.2803 -92.5413 80.5277 -93.0859 76.7566 -95.5449 55.0306 ENERGY: 83700 60.1582 124.4644 322.5946 0.0000 -31899.9915 3078.0292 0.0000 0.0000 5476.0551 -22838.6900 295.6417 -28314.7450 -22832.6963 298.1600 -178.1878 -146.2307 91272.3984 7.7197 7.9065 WRITING COORDINATES TO DCD FILE AT STEP 83750 PRESSURE: 83800 -180.843 -224.504 -100.237 -224.504 407.471 59.0849 -100.237 59.0849 133.663 GPRESSURE: 83800 -144.191 -330.407 -301.873 -74.2429 503.014 223.525 -198.795 -33.707 83.9603 PRESSAVG: 83800 -105.158 -109.415 -31.6414 -109.415 132.55 -58.9257 -31.6414 -58.9257 -85.1016 GPRESSAVG: 83800 -104.428 -116.035 -23.941 -99.9637 132.694 -49.6682 -37.2801 -58.0801 -84.1467 ENERGY: 83800 61.7113 153.1182 319.8929 0.0000 -32180.3063 3202.6195 0.0000 0.0000 5536.2088 -22906.7556 298.8893 -28442.9644 -22894.6413 298.7583 120.0969 147.5944 91070.2611 -19.2366 -18.6271 PRESSURE: 83900 803.416 -100.588 201.672 -100.588 771.296 239.915 201.672 239.915 -303.333 GPRESSURE: 83900 847.727 -86.9766 321.955 -262.749 823.612 228.144 71.4274 229.995 -286.707 PRESSAVG: 83900 -103.963 -114.015 -141.059 -114.015 195.806 -114.416 -141.059 -114.416 -100.912 GPRESSAVG: 83900 -96.5531 -116.358 -145.337 -120.55 191.831 -118.702 -145.398 -101.795 -101.213 ENERGY: 83900 57.9502 127.8307 310.2211 0.0000 -32195.3814 3238.2994 0.0000 0.0000 5606.7948 -22854.2852 302.7001 -28461.0800 -22847.2313 298.1426 423.7929 461.5439 91025.9812 -3.0232 -1.9784 PRESSURE: 84000 -12.8887 -31.2305 482.406 -31.2305 -236.883 -126.608 482.406 -126.608 -325.075 GPRESSURE: 84000 137.003 7.69763 426.405 -217.361 -325.788 -225.18 335.694 -198.636 -280.727 PRESSAVG: 84000 60.7007 -83.1816 62.6067 -83.1816 68.0412 152.324 62.6067 152.324 -113.419 GPRESSAVG: 84000 56.1488 -83.2586 78.635 -81.4182 68.8703 146.834 59.6523 152.471 -107.376 TIMING: 84000 CPU: 15907, 0.207517/step Wall: 21207.4, 0.257494/step, 29.8264 hours remaining, 24.943527 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: 84000 52.6453 133.6156 314.8841 0.0000 -32054.1334 3097.5694 0.0000 0.0000 5634.0432 -22821.3758 304.1712 -28455.4189 -22808.1593 301.2543 -191.6156 -156.5042 91979.2334 5.1075 5.8809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 84000 WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84100 -15.5709 -135.556 285.708 -135.556 -104.735 280.381 285.708 280.381 -434.021 GPRESSURE: 84100 46.4192 -62.538 335.949 -169.258 -183.63 243.975 191.443 81.055 -364.799 PRESSAVG: 84100 180.488 -103.083 239.902 -103.083 -3.94784 11.6599 239.902 11.6599 -105.631 GPRESSAVG: 84100 179.642 -104.618 226.962 -103.011 -6.9959 15.8471 239.843 2.29889 -103.88 ENERGY: 84100 54.4520 142.8117 312.9393 0.0000 -31979.3982 3128.4541 0.0000 0.0000 5603.6170 -22737.1242 302.5285 -28340.7412 -22719.5792 302.2549 -184.7756 -167.3366 92443.2995 23.6363 22.9222 LDB: ============= START OF LOAD BALANCING ============== 21244.4 LDB: ============== END OF LOAD BALANCING =============== 21244.4 LDB: ============= START OF LOAD BALANCING ============== 21255.1 LDB: TIME 21255.1 LOAD: AVG 9.13732 MAX 10.4543 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.07505 LDB: TIME 21255.1 LOAD: AVG 9.13732 MAX 9.58067 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.07505 LDB: ============== END OF LOAD BALANCING =============== 21255.1 PRESSURE: 84200 -83.5344 81.9565 -177.374 81.9565 593.848 -94.2751 -177.374 -94.2751 153.877 GPRESSURE: 84200 -120.436 -20.0063 -233.074 263.232 625.516 60.6154 102.996 -188.575 214.063 PRESSAVG: 84200 -81.3438 -96.6406 196.871 -96.6406 1.6099 86.0234 196.871 86.0234 89.4446 GPRESSAVG: 84200 -86.9707 -93.7735 194.33 -100.417 10.1426 81.0704 201.209 89.1968 84.8035 ENERGY: 84200 51.4771 148.9560 312.0024 0.0000 -31972.6480 3136.5890 0.0000 0.0000 5603.6191 -22720.0042 302.5286 -28323.6234 -22709.4518 302.0645 221.3969 239.7145 91341.9217 3.2369 2.6584 WRITING COORDINATES TO DCD FILE AT STEP 84250 PRESSURE: 84300 40.9271 -312.24 -34.404 -312.24 -345.563 261.652 -34.404 261.652 -532.11 GPRESSURE: 84300 30.1617 -208.137 -246.391 -263.017 -339.285 176.422 42.9866 162.92 -419.927 PRESSAVG: 84300 59.2053 40.0966 83.3514 40.0966 171.705 32.5323 83.3514 32.5323 -188.724 GPRESSAVG: 84300 62.5057 27.344 89.2916 52.1601 165.974 41.7366 84.6764 19.8917 -183.123 ENERGY: 84300 62.6332 149.8159 314.2256 0.0000 -32004.6304 3111.8846 0.0000 0.0000 5613.9736 -22752.0975 303.0877 -28366.0711 -22739.5696 302.4981 -278.9154 -243.0169 91535.3696 14.0622 15.1191 PRESSURE: 84400 91.59 -90.6861 165.042 -90.6861 33.7017 42.5175 165.042 42.5175 60.6566 GPRESSURE: 84400 168.834 -140.861 229.445 -44.5091 95.9839 -114.181 -1.81158 179.776 14.3741 PRESSAVG: 84400 26.5933 -95.2406 110.204 -95.2406 46.3057 -83.4753 110.204 -83.4753 -131.468 GPRESSAVG: 84400 32.2063 -84.0846 113.757 -101.646 46.6242 -78.6691 103.492 -88.64 -140.17 ENERGY: 84400 59.2052 147.9146 309.6234 0.0000 -32038.3942 3120.3381 0.0000 0.0000 5658.9185 -22742.3944 305.5141 -28401.3129 -22729.7060 303.1276 61.9828 93.0641 91044.6622 -19.5230 -20.4465 PRESSURE: 84500 -232.654 154.638 167.879 154.638 57.9326 -386.445 167.879 -386.445 728.894 GPRESSURE: 84500 -117.792 57.6635 11.4525 417.112 85.9346 -185.319 275.831 -460.583 698.08 PRESSAVG: 84500 -90.0802 156.225 189.213 156.225 10.1845 -68.8048 189.213 -68.8048 80.857 GPRESSAVG: 84500 -94.7381 161.355 187.458 153.557 13.3468 -75.27 195.779 -52.6319 82.6774 ENERGY: 84500 54.6555 139.1826 314.2105 0.0000 -32013.7767 3137.0492 0.0000 0.0000 5544.4360 -22824.2428 299.3335 -28368.6789 -22804.2568 301.7603 184.7244 222.0741 90885.3291 0.3204 0.4287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84600 -593.152 -235.069 -110.763 -235.069 412.055 -87.0601 -110.763 -87.0601 -145.241 GPRESSURE: 84600 -647.037 -102.725 -223.375 -282.325 436.155 109.392 -93.3847 -312.513 20.0455 PRESSAVG: 84600 2.64663 196.289 89.3361 196.289 -28.6689 -129.327 89.3361 -129.327 103.337 GPRESSAVG: 84600 -0.670725 186.35 79.6581 205.941 -29.1598 -125.17 97.1195 -132.257 106.052 ENERGY: 84600 52.8876 135.3707 314.6289 0.0000 -31972.9960 3018.6321 0.0000 0.0000 5559.1180 -22892.3587 300.1261 -28451.4767 -22879.3166 299.0061 -108.7796 -63.6122 90611.8404 25.7715 25.4072 PRESSURE: 84700 395.514 -627.249 216.175 -627.249 517.593 246.25 216.175 246.25 107.442 GPRESSURE: 84700 448.83 -600.761 100.733 -633.019 609.241 7.0591 87.3012 309.826 81.1274 PRESSAVG: 84700 111.437 -150.34 -158.785 -150.34 108.018 16.0675 -158.785 16.0675 -359.879 GPRESSAVG: 84700 107.82 -151.205 -140.839 -149.71 106.225 4.51259 -180.578 20.8966 -353.343 ENERGY: 84700 51.3741 130.7623 315.1002 0.0000 -32244.5005 3216.6453 0.0000 0.0000 5554.5380 -22976.0805 299.8788 -28530.6185 -22962.9195 298.9515 340.1832 379.7327 90789.5612 -46.8081 -46.4328 WRITING COORDINATES TO DCD FILE AT STEP 84750 PRESSURE: 84800 -918.571 211.666 253.168 211.666 222.651 -118.503 253.168 -118.503 -608.441 GPRESSURE: 84800 -801.184 215.506 189.139 297.345 121.037 -20.5155 249.63 -180.4 -514.99 PRESSAVG: 84800 -68.9165 -30.6879 56.4271 -30.6879 121.216 66.7347 56.4271 66.7347 -133.608 GPRESSAVG: 84800 -66.8545 -33.8745 42.4817 -37.5041 118.448 82.0376 70.5025 46.4294 -130.73 ENERGY: 84800 58.2889 141.6439 314.0481 0.0000 -32116.8237 3079.1889 0.0000 0.0000 5642.7701 -22880.8838 304.6423 -28523.6539 -22862.8881 297.7580 -434.7868 -398.3790 92049.1551 -27.1029 -26.3788 PRESSURE: 84900 -325.689 339.782 -318.747 339.782 577.605 90.0588 -318.747 90.0588 153.101 GPRESSURE: 84900 -226.92 151.214 -268.343 438.556 668.959 159.799 -443.59 183.661 95.6108 PRESSAVG: 84900 -180.637 163.585 -2.72442 163.585 51.7778 48.9957 -2.72442 48.9957 31.7255 GPRESSAVG: 84900 -182.59 162.541 -0.141573 168.383 58.4342 45.8507 -7.77663 52.5627 27.4272 ENERGY: 84900 58.3693 152.7271 310.5531 0.0000 -32135.5983 3184.3784 0.0000 0.0000 5526.2715 -22903.2989 298.3528 -28429.5703 -22892.5102 300.1530 135.0060 179.2168 91588.6968 -32.3778 -32.2428 PRESSURE: 85000 -61.6115 110.557 -28.6795 110.557 26.5436 -154.669 -28.6795 -154.669 68.0599 GPRESSURE: 85000 50.7656 75.0769 149.443 75.8232 83.4897 -241.746 -224.227 35.4322 -13.319 PRESSAVG: 85000 -285.421 7.63647 -205.251 7.63647 229.19 -120.875 -205.251 -120.875 47.523 GPRESSAVG: 85000 -277.871 8.88364 -206.892 7.50462 225.805 -121.302 -203.748 -126.415 43.1226 TIMING: 85000 CPU: 16105.4, 0.198384/step Wall: 21475.5, 0.268111/step, 30.9817 hours remaining, 24.113388 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: 85000 56.3545 129.0447 310.1771 0.0000 -32067.5967 3169.3902 0.0000 0.0000 5558.5091 -22844.1211 300.0932 -28402.6302 -22830.3854 300.6863 10.9974 40.3121 91557.4069 -2.9026 -2.9810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 85000 WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85100 284.1 -490.106 -162.12 -490.106 229.739 14.8636 -162.12 14.8636 233.244 GPRESSURE: 85100 264.187 -616.422 -159.804 -417.074 354.368 115.886 -93.5776 -104.798 228.702 PRESSAVG: 85100 -86.911 1.83787 -100.908 1.83787 85.9103 -104.81 -100.908 -104.81 -12.9392 GPRESSAVG: 85100 -87.0398 6.05767 -92.8616 -0.857405 86.4285 -111.836 -98.7438 -94.3316 -11.3258 ENERGY: 85100 58.3370 133.9066 307.7782 0.0000 -32060.4278 3199.5327 0.0000 0.0000 5628.0619 -22732.8114 303.8483 -28360.8734 -22721.9302 298.2433 249.0276 282.4186 91291.5627 -4.6466 -3.9790 PRESSURE: 85200 408.723 -259.688 -240.369 -259.688 514.469 -179.502 -240.369 -179.502 659.962 GPRESSURE: 85200 484.189 -74.0273 -97.6346 -155.255 606.532 -242.944 -280.764 91.951 640.167 PRESSAVG: 85200 135.677 -109.286 -122.135 -109.286 90.0495 -7.761 -122.135 -7.761 -139.878 GPRESSAVG: 85200 130.997 -114.801 -128.124 -102.853 88.9761 -10.3159 -124.965 -4.68933 -133.385 ENERGY: 85200 68.1774 143.5873 312.4775 0.0000 -32136.1492 3248.6219 0.0000 0.0000 5581.0177 -22782.2675 301.3084 -28363.2852 -22774.5297 301.6142 527.7184 576.9626 90993.7865 28.6162 28.8628 WRITING COORDINATES TO DCD FILE AT STEP 85250 PRESSURE: 85300 181.115 173.24 244.689 173.24 -351.436 -565.612 244.689 -565.612 377.849 GPRESSURE: 85300 261.576 19.3411 113.296 389.644 -296.437 -326.544 217.483 -731.196 357.35 PRESSAVG: 85300 -12.5297 -84.8289 -18.7899 -84.8289 30.7505 -231.597 -18.7899 -231.597 -14.7209 GPRESSAVG: 85300 -15.0726 -78.9062 -14.6983 -94.2274 32.0143 -227.963 -18.3316 -233.494 -13.1908 ENERGY: 85300 49.9663 154.4065 309.1553 0.0000 -32035.0481 3140.1821 0.0000 0.0000 5532.7042 -22848.6337 298.7001 -28381.3379 -22837.4562 300.8500 69.1758 107.4960 91156.4279 1.1666 1.2503 PRESSURE: 85400 -260.363 -119.282 434.265 -119.282 -311.034 -5.03715 434.265 -5.03715 -271.334 GPRESSURE: 85400 -161.248 -55.9711 656.192 103.638 -203.999 218.508 223.928 -184.691 -373.137 PRESSAVG: 85400 69.6531 36.2443 92.6569 36.2443 -123.377 -218.535 92.6569 -218.535 -53.7799 GPRESSAVG: 85400 75.5808 32.5261 95.4339 49.4954 -124.826 -215.961 93.487 -229.699 -60.1912 ENERGY: 85400 66.1740 141.6768 310.9640 0.0000 -32071.7378 3086.4125 0.0000 0.0000 5605.0481 -22861.4623 302.6058 -28466.5104 -22849.6620 299.6437 -280.9102 -246.1275 91503.6517 -35.8346 -36.4789 PRESSURE: 85500 7.45417 80.7464 362.972 80.7464 -628.818 97.718 362.972 97.718 -336.968 GPRESSURE: 85500 75.8216 117.787 274.71 152.726 -683.57 203.307 390.61 -5.35036 -302.823 PRESSAVG: 85500 -156.687 199.824 130.484 199.824 -11.3452 41.0085 130.484 41.0085 105.268 GPRESSAVG: 85500 -154.473 195.171 130.981 199.995 -13.9385 42.9548 130.669 44.0655 107.415 ENERGY: 85500 66.8393 144.8440 310.0602 0.0000 -31958.9037 3061.3078 0.0000 0.0000 5551.4050 -22824.4474 299.7097 -28375.8524 -22815.6887 299.9178 -319.4438 -303.5238 91769.1809 -20.9215 -20.3322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85600 -469.287 -1.66907 -65.7432 -1.66907 -365.545 343.924 -65.7432 343.924 193.875 GPRESSURE: 85600 -322.28 138.019 -47.5016 -142.549 -390.223 67.2691 -131.752 303.484 158.413 PRESSAVG: 85600 -85.2318 -86.5446 155.587 -86.5446 -2.26386 59.5462 155.587 59.5462 94.8228 GPRESSAVG: 85600 -90.9378 -70.329 158.416 -95.5028 7.63415 54.8783 169.344 62.8978 94.2243 ENERGY: 85600 64.4760 134.5995 309.1248 0.0000 -32129.6764 3129.0996 0.0000 0.0000 5520.0497 -22972.3269 298.0169 -28492.3766 -22962.6311 299.8156 -213.6525 -184.6967 91440.2010 2.4424 3.6402 PRESSURE: 85700 -502.572 134.147 -91.7037 134.147 -403.824 294.228 -91.7037 294.228 53.9459 GPRESSURE: 85700 -524.163 207.658 -164.871 125.109 -403.048 399.97 -153.587 284.441 173.156 PRESSAVG: 85700 -92.5089 -34.2664 25.3995 -34.2664 -75.1291 45.6757 25.3995 45.6757 95.1419 GPRESSAVG: 85700 -98.0082 -38.9725 18.7149 -24.2435 -72.2913 41.8967 18.1611 38.5986 99.5216 ENERGY: 85700 58.1414 143.2585 310.1036 0.0000 -32083.4554 3068.8189 0.0000 0.0000 5583.1577 -22919.9754 301.4240 -28503.1331 -22903.5603 298.1464 -284.1499 -251.3517 91563.9157 -24.1654 -23.5926 WRITING COORDINATES TO DCD FILE AT STEP 85750 PRESSURE: 85800 -265.867 428.124 124.038 428.124 -411.269 6.51458 124.038 6.51458 12.7911 GPRESSURE: 85800 -192.423 472.827 105.869 299.772 -362.16 21.6781 179.601 4.42092 -5.96643 PRESSAVG: 85800 -21.4832 35.1177 94.459 35.1177 -32.6513 192.477 94.459 192.477 -0.279989 GPRESSAVG: 85800 -11.5497 33.1278 99.5121 19.6785 -36.1784 183.234 91.6969 199.402 -4.2411 ENERGY: 85800 70.1211 141.9671 311.0556 0.0000 -32120.5816 3101.4475 0.0000 0.0000 5617.5989 -22878.3914 303.2834 -28495.9903 -22862.8414 301.5524 -221.4480 -186.8497 91526.9754 -18.1381 -17.3231 PRESSURE: 85900 -458.771 -68.156 64.4803 -68.156 -229.334 205.934 64.4803 205.934 184.247 GPRESSURE: 85900 -524.247 77.7893 -184.155 -206.658 -3.52809 254.351 -4.62876 278.257 164.329 PRESSAVG: 85900 -47.9884 -137.375 -22.8988 -137.375 145.642 -24.3427 -22.8988 -24.3427 -220.346 GPRESSAVG: 85900 -51.0866 -132.315 -32.4619 -126.376 150.667 -18.2635 -19.2451 -25.8273 -223.834 ENERGY: 85900 56.3438 141.4344 309.1676 0.0000 -31988.3834 3058.5072 0.0000 0.0000 5582.5524 -22840.3782 301.3913 -28422.9306 -22828.7716 302.0848 -167.9527 -121.1487 91281.4370 -40.8975 -41.4178 PRESSURE: 86000 -161.92 -434.22 -368.08 -434.22 92.1218 83.4369 -368.08 83.4369 -31.7818 GPRESSURE: 86000 -181.314 -389.137 -62.7836 -262.811 20.1047 350.311 -457.62 -187.314 178.514 PRESSAVG: 86000 94.8532 -122.486 -83.8102 -122.486 -46.6352 118.045 -83.8102 118.045 3.53127 GPRESSAVG: 86000 103.5 -131.039 -69.2316 -118.729 -57.2447 127.286 -91.9638 114.813 5.16293 TIMING: 86000 CPU: 16298.3, 0.192896/step Wall: 21731.9, 0.256421/step, 29.5596 hours remaining, 24.126511 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: 86000 60.5659 136.5335 311.0002 0.0000 -32072.4695 3113.1864 0.0000 0.0000 5609.7072 -22841.4763 302.8573 -28451.1834 -22831.4659 302.4429 -33.8600 5.7683 90702.9788 17.2498 17.1394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 86000 WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86100 396.579 -462.536 59.3837 -462.536 775.191 17.655 59.3837 17.655 1.04392 GPRESSURE: 86100 277.285 -483.249 36.1825 -246.875 861.808 225.373 -19.6604 -246.265 124.79 PRESSAVG: 86100 -42.8572 -71.1225 -74.0033 -71.1225 169.956 -82.7704 -74.0033 -82.7704 -199.683 GPRESSAVG: 86100 -54.4899 -63.9282 -84.1531 -70.4916 178.326 -87.0921 -67.8106 -76.9147 -196.117 ENERGY: 86100 49.4643 139.7917 315.3501 0.0000 -32202.9652 3207.7226 0.0000 0.0000 5601.9409 -22888.6956 302.4380 -28490.6365 -22875.2033 298.5530 390.9378 421.2942 90468.0009 -24.1948 -24.0937 LDB: ============= START OF LOAD BALANCING ============== 21770 LDB: ============== END OF LOAD BALANCING =============== 21770 LDB: ============= START OF LOAD BALANCING ============== 21786.4 LDB: TIME 21786.4 LOAD: AVG 13.2782 MAX 14.233 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 4.24499 LDB: TIME 21786.4 LOAD: AVG 13.2782 MAX 13.932 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 4.24499 LDB: ============== END OF LOAD BALANCING =============== 21786.4 PRESSURE: 86200 -359.699 -201.486 245.428 -201.486 -450.397 -5.37455 245.428 -5.37455 -616.721 GPRESSURE: 86200 -270.278 -237.309 294.091 -252.917 -513.726 -132.825 154.94 -60.3993 -557.2 PRESSAVG: 86200 0.0470098 -154.295 74.7753 -154.295 -54.7237 38.2422 74.7753 38.2422 87.9379 GPRESSAVG: 86200 2.41702 -161.635 75.4836 -159.377 -63.582 38.4799 82.3024 33.6888 95.6703 ENERGY: 86200 70.7992 144.7850 312.2827 0.0000 -31997.7366 3021.2248 0.0000 0.0000 5589.2288 -22859.4161 301.7517 -28448.6449 -22849.5209 302.0944 -475.6057 -447.0682 91093.2270 11.0871 11.5018 WRITING COORDINATES TO DCD FILE AT STEP 86250 PRESSURE: 86300 -48.5117 -240.679 -13.3861 -240.679 -327.789 -86.0514 -13.3861 -86.0514 -143.847 GPRESSURE: 86300 20.0076 -257.699 -383.503 -102.897 -342.874 15.4331 207.375 -52.6264 -143.349 PRESSAVG: 86300 206.429 -108.887 -105.574 -108.887 -205.629 -5.31967 -105.574 -5.31967 -28.4481 GPRESSAVG: 86300 200.158 -99.2208 -108.556 -105.311 -198.282 -6.65749 -109.952 0.56996 -31.2815 ENERGY: 86300 60.2849 154.1366 318.3618 0.0000 -31994.9303 3026.5716 0.0000 0.0000 5498.9531 -22936.6223 296.8779 -28435.5754 -22923.5230 298.8514 -173.3823 -155.4050 90917.0840 -9.2161 -9.8018 PRESSURE: 86400 -136.808 142.692 -303.195 142.692 298.243 18.9048 -303.195 18.9048 136.265 GPRESSURE: 86400 44.2956 86.9486 -285.085 70.2198 277.362 227.923 -327.396 204.404 48.1579 PRESSAVG: 86400 -169.549 52.9114 -201.286 52.9114 -28.9572 127.847 -201.286 127.847 293.938 GPRESSAVG: 86400 -157.069 43.6723 -198.235 41.4673 -38.5555 128.137 -195.257 131.418 291.492 ENERGY: 86400 55.4912 132.9455 317.0440 0.0000 -31992.8969 3099.1069 0.0000 0.0000 5590.9710 -22797.3383 301.8458 -28388.3093 -22781.8732 301.1753 99.2331 123.2717 90980.9017 31.8108 31.9558 PRESSURE: 86500 -220.656 -279.357 -368.834 -279.357 -392.507 -157.856 -368.834 -157.856 -614.828 GPRESSURE: 86500 -195.722 -278.967 -268.122 -391.951 -397.359 -178.455 -431.575 -84.3962 -519.867 PRESSAVG: 86500 37.5567 103.364 -94.3939 103.364 49.4841 19.1221 -94.3939 19.1221 15.9787 GPRESSAVG: 86500 31.4391 110.103 -98.7891 106.575 53.4197 11.3628 -96.9394 16.42 16.9312 ENERGY: 86500 57.5715 153.7448 312.4146 0.0000 -31910.8805 2982.1502 0.0000 0.0000 5605.3167 -22799.6827 302.6203 -28404.9994 -22791.2201 302.7186 -409.3303 -370.9828 91238.3828 34.3398 33.9300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86600 -122.577 -112.912 -22.895 -112.912 -256.665 300.106 -22.895 300.106 58.9589 GPRESSURE: 86600 -88.6578 -86.6024 -208.246 79.1843 -330.138 251.479 44.6249 356.619 255.318 PRESSAVG: 86600 -194.086 -50.6457 76.6157 -50.6457 173.342 133.808 76.6157 133.808 15.4691 GPRESSAVG: 86600 -196.3 -50.0312 80.8387 -49.2796 172.153 140.254 71.3709 133.3 22.3221 ENERGY: 86600 53.5667 136.3298 318.8280 0.0000 -32058.5511 3066.1787 0.0000 0.0000 5601.1772 -22882.4707 302.3968 -28483.6479 -22868.1152 300.5432 -106.7611 -54.4926 91212.3783 -1.7583 -0.6084 PRESSURE: 86700 237.054 169.933 417.828 169.933 -1123.72 -328.31 417.828 -328.31 294.806 GPRESSURE: 86700 233.588 315.207 316.261 117.163 -1077.42 -323.826 186.14 -180.079 328.604 PRESSAVG: 86700 281.381 47.8441 -104.754 47.8441 -204.182 -62.1209 -104.754 -62.1209 -50.9197 GPRESSAVG: 86700 284.149 52.1099 -96.7861 43.5532 -208.055 -61.7196 -102.476 -58.5246 -53.8841 ENERGY: 86700 55.5396 162.9646 313.2784 0.0000 -32095.8988 3053.8500 0.0000 0.0000 5628.6667 -22881.5995 303.8809 -28510.2661 -22871.9678 300.0819 -197.2878 -171.7420 90684.8659 8.7596 7.4034 WRITING COORDINATES TO DCD FILE AT STEP 86750 PRESSURE: 86800 556.903 260.365 66.5839 260.365 -7.35783 -219.629 66.5839 -219.629 395.596 GPRESSURE: 86800 723.987 16.7436 -101.179 265.621 -77.7022 -112.624 163.721 -403.017 414.785 PRESSAVG: 86800 241.689 -36.3955 22.6422 -36.3955 -288.891 109.299 22.6422 109.299 51.3107 GPRESSAVG: 86800 248.05 -40.8056 17.4642 -33.376 -294.068 104.532 22.0396 99.7108 51.012 ENERGY: 86800 69.4263 139.4597 313.8367 0.0000 -32160.7696 3211.8329 0.0000 0.0000 5528.8234 -22897.3906 298.4906 -28426.2141 -22879.7403 300.7658 315.0470 353.6899 90351.4627 1.3696 1.6646 PRESSURE: 86900 369.441 -101.188 -14.463 -101.188 8.89981 -235.413 -14.463 -235.413 266.542 GPRESSURE: 86900 433.854 3.04228 -140.062 -155.654 1.7662 -250.243 46.058 -144.226 309.362 PRESSAVG: 86900 89.2526 24.8999 168.743 24.8999 -154.463 -32.932 168.743 -32.932 72.0488 GPRESSAVG: 86900 89.6684 23.1286 164.52 26.514 -153.482 -22.6682 170.633 -28.2454 72.6335 ENERGY: 86900 52.1366 132.8134 316.8421 0.0000 -32187.6974 3173.4287 0.0000 0.0000 5497.8623 -23014.6143 296.8190 -28512.4766 -22999.9156 297.4652 214.9610 248.3276 90311.3270 2.2793 2.9400 PRESSURE: 87000 628.781 139.078 7.74099 139.078 -59.0937 34.6849 7.74099 34.6849 532.49 GPRESSURE: 87000 718.481 189.538 2.91256 130.384 -10.2209 1.70639 141.991 175.633 532.276 PRESSAVG: 87000 131.978 97.3082 113.591 97.3082 -222.011 -27.2185 113.591 -27.2185 -6.62862 GPRESSAVG: 87000 136.339 91.0682 114.567 94.9762 -223.684 -46.1801 124.533 -24.2156 -7.29665 TIMING: 87000 CPU: 16491.2, 0.192896/step Wall: 22033.4, 0.301534/step, 34.6764 hours remaining, 23.383530 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: 87000 54.9273 132.3373 313.8168 0.0000 -32357.5834 3236.6470 0.0000 0.0000 5545.6342 -23074.2209 299.3981 -28619.8550 -23062.5377 296.3551 367.3925 413.5121 90333.2812 -32.2207 -31.5474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 87000 WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87100 -218.375 318.725 210.986 318.725 -273.43 -3.7556 210.986 -3.7556 -66.0869 GPRESSURE: 87100 -240.375 341.701 252.632 195.812 -147.927 -63.0795 67.8107 57.713 -52.7383 PRESSAVG: 87100 196.128 -57.1215 9.7406 -57.1215 -256.564 -127.91 9.7406 -127.91 -32.6135 GPRESSAVG: 87100 193.791 -49.8491 1.71469 -57.4379 -257.137 -114.369 1.46245 -135.828 -37.1189 ENERGY: 87100 64.0398 148.0053 313.1314 0.0000 -32207.6776 3167.3351 0.0000 0.0000 5489.9151 -23025.2508 296.3900 -28515.1659 -23009.6625 296.6985 -185.9637 -147.0134 91469.1799 -31.0166 -33.4883 PRESSURE: 87200 141.734 -177.467 -212.245 -177.467 379.291 57.505 -212.245 57.505 586.068 GPRESSURE: 87200 101.283 -233.081 -154.205 -301.345 610.966 173.423 -183.774 -173.806 500.266 PRESSAVG: 87200 -3.32631 -58.667 35.0963 -58.667 -125.119 141.811 35.0963 141.811 157.881 GPRESSAVG: 87200 -1.69292 -60.0299 42.9481 -61.1121 -121.978 146.317 32.6586 150.172 152.763 ENERGY: 87200 49.8655 121.9039 315.2914 0.0000 -32172.4852 3224.2161 0.0000 0.0000 5497.1358 -22964.0725 296.7798 -28461.2082 -22949.4943 296.3274 369.0310 404.1716 90742.6094 9.8120 9.6971 WRITING COORDINATES TO DCD FILE AT STEP 87250 PRESSURE: 87300 372.407 269.866 185.771 269.866 -169.465 -377.783 185.771 -377.783 -485.644 GPRESSURE: 87300 252.705 477.044 129.497 65.4694 -143.72 -55.7086 139.003 -469.846 -277.322 PRESSAVG: 87300 107.065 151.356 43.5653 151.356 -48.1671 -62.1185 43.5653 -62.1185 48.289 GPRESSAVG: 87300 104.696 148.661 44.0481 152.321 -48.3777 -61.431 53.859 -64.8915 53.5231 ENERGY: 87300 54.8241 142.1486 315.0106 0.0000 -32009.5471 3081.4127 0.0000 0.0000 5510.7912 -22905.3598 297.5170 -28416.1511 -22898.6629 298.1890 -94.2342 -56.1122 90872.6066 35.7291 36.6139 PRESSURE: 87400 -398.242 -240.857 -88.4022 -240.857 -184.844 113.119 -88.4022 113.119 -178.915 GPRESSURE: 87400 -363.463 -204.211 -74.2629 -194.669 -155.146 89.0468 82.6283 107.556 -123.797 PRESSAVG: 87400 -14.3896 195.341 -95.5227 195.341 22.9964 34.756 -95.5227 34.756 -74.5318 GPRESSAVG: 87400 -15.3914 203.69 -97.7106 198.152 20.7612 37.4679 -95.6577 26.3296 -73.0197 ENERGY: 87400 48.0332 137.4115 316.4698 0.0000 -32007.4933 3060.1331 0.0000 0.0000 5564.0300 -22881.4157 300.3913 -28445.4458 -22868.2832 299.9428 -254.0002 -214.1352 91465.5356 -21.9750 -22.5499 PRESSURE: 87500 -280.573 -82.4993 107.144 -82.4993 373.879 -109.338 107.144 -109.338 114.429 GPRESSURE: 87500 -222.21 -113.16 45.865 -68.8136 354.271 -234.679 65.1161 197.089 202.879 PRESSAVG: 87500 -218.865 56.9392 99.044 56.9392 200.416 -32.1328 99.044 -32.1328 89.8984 GPRESSAVG: 87500 -215.818 56.9601 95.8505 67.4077 195.598 -43.4415 90.2332 -22.7853 91.3711 ENERGY: 87500 65.9203 139.9363 308.9473 0.0000 -32257.0455 3234.1808 0.0000 0.0000 5509.5348 -22998.5259 297.4492 -28508.0607 -22982.3059 298.0198 69.2449 111.6467 91468.3065 23.8163 23.7169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87600 345.613 -152.502 227.506 -152.502 -42.4084 78.3783 227.506 78.3783 301.763 GPRESSURE: 87600 395.298 -182.389 282.738 -119.498 52.6937 -50.7231 250.481 124.164 260.472 PRESSAVG: 87600 76.5501 34.7874 101.429 34.7874 -167.38 24.0638 101.429 24.0638 190.926 GPRESSAVG: 87600 77.7976 32.609 105.408 26.0194 -165.534 32.4582 117.532 20.7295 185.394 ENERGY: 87600 69.2585 134.1244 311.6118 0.0000 -32269.0300 3264.2263 0.0000 0.0000 5586.7125 -22903.0964 301.6159 -28489.8089 -22894.8283 298.8706 201.6558 236.1546 91323.4436 33.3655 32.5526 PRESSURE: 87700 499.769 132.68 409.859 132.68 271.418 -179.809 409.859 -179.809 -39.642 GPRESSURE: 87700 568.819 75.594 554.504 243.728 324.401 -235.413 314.014 -64.7502 -39.3296 PRESSAVG: 87700 60.212 -28.5968 91.173 -28.5968 -1.32306 -73.1116 91.173 -73.1116 -88.0088 GPRESSAVG: 87700 49.5294 -29.1464 89.3144 -25.0952 2.50007 -81.9559 83.1605 -75.9817 -82.0025 ENERGY: 87700 67.8516 156.1265 311.9614 0.0000 -32255.0563 3284.7722 0.0000 0.0000 5588.6716 -22845.6729 301.7216 -28434.3445 -22830.2995 299.2433 243.8483 284.6301 91305.0762 -9.7066 -9.9910 WRITING COORDINATES TO DCD FILE AT STEP 87750 PRESSURE: 87800 283.191 363.96 -277.65 363.96 155.045 230.161 -277.65 230.161 -351.601 GPRESSURE: 87800 392.885 231.269 -433.219 401.982 213.574 203.801 -106.941 270.837 -428.9 PRESSAVG: 87800 -52.0212 10.4471 15.7473 10.4471 66.5487 -92.5826 15.7473 -92.5826 18.2612 GPRESSAVG: 87800 -48.3701 10.1848 24.1349 9.06547 65.1805 -82.636 18.6015 -95.2006 15.8905 ENERGY: 87800 65.5162 142.8910 315.1511 0.0000 -32318.0081 3250.3151 0.0000 0.0000 5581.2472 -22962.8875 301.3208 -28544.1347 -22946.7177 301.6072 28.8782 59.1863 91033.9146 10.9295 10.9003 PRESSURE: 87900 -71.0499 -69.236 -29.8812 -69.236 -137.786 439.432 -29.8812 439.432 -387.298 GPRESSURE: 87900 34.5154 -161.893 44.5657 12.7612 -39.6157 551.229 -265.239 248.418 -505.848 PRESSAVG: 87900 14.9988 -34.4299 50.475 -34.4299 157.518 167.149 50.475 167.149 -164.089 GPRESSAVG: 87900 16.9205 -34.6893 43.7433 -42.3909 147.52 164.832 43.4661 160.049 -157.213 ENERGY: 87900 60.6858 144.8288 313.2997 0.0000 -32122.3188 3072.0782 0.0000 0.0000 5577.1393 -22954.2870 301.0990 -28531.4263 -22948.9058 298.0935 -198.7110 -170.3161 91033.9760 2.8092 2.4093 PRESSURE: 88000 776.668 409.34 -176.126 409.34 599.18 -197.112 -176.126 -197.112 348.202 GPRESSURE: 88000 804.441 279.66 -308.533 357.716 695.073 -128.138 -70.5825 -251.404 330.369 PRESSAVG: 88000 224.948 58.5084 -148.288 58.5084 -39.2278 -83.0268 -148.288 -83.0268 -251.635 GPRESSAVG: 88000 219.903 54.1939 -151.15 70.2059 -36.8784 -91.0997 -145.332 -85.2112 -249.239 TIMING: 88000 CPU: 16668.4, 0.177203/step Wall: 22341.8, 0.308371/step, 35.377 hours remaining, 23.272873 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: 88000 54.9902 133.3605 316.2614 0.0000 -32207.0929 3260.3474 0.0000 0.0000 5530.3021 -22911.8313 298.5704 -28442.1334 -22897.1966 300.2070 574.6834 609.9610 90702.7753 -21.9713 -22.0714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 88000 WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88100 202.296 -140.098 -280.437 -140.098 -407.842 227.63 -280.437 227.63 -220.866 GPRESSURE: 88100 146.178 -59.0561 -296.775 80.5737 -400.313 138.02 -252.298 370.123 -149.297 PRESSAVG: 88100 3.78352 96.3164 142.441 96.3164 63.2626 136.79 142.441 136.79 -45.0763 GPRESSAVG: 88100 10.2177 107.7 139.326 84.7175 58.5086 135.982 146.253 145.878 -45.4748 ENERGY: 88100 57.9698 133.0713 313.9624 0.0000 -32048.5851 3134.3604 0.0000 0.0000 5519.6809 -22889.5404 297.9970 -28409.2213 -22875.4026 299.0339 -142.1375 -134.4774 91752.2231 7.3233 7.7505 LDB: ============= START OF LOAD BALANCING ============== 22387.7 LDB: ============== END OF LOAD BALANCING =============== 22387.7 LDB: ============= START OF LOAD BALANCING ============== 22397.6 LDB: TIME 22397.6 LOAD: AVG 9.22009 MAX 9.26211 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.06275 LDB: TIME 22397.6 LOAD: AVG 9.22009 MAX 9.26211 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.06275 LDB: ============== END OF LOAD BALANCING =============== 22397.6 PRESSURE: 88200 31.6808 -205.575 -297.154 -205.575 -172.906 -57.6797 -297.154 -57.6797 -499.767 GPRESSURE: 88200 103.735 -286.188 -218.225 -248.469 -211.741 87.7617 -403.703 -96.5343 -453.947 PRESSAVG: 88200 3.51728 -52.5022 -123.689 -52.5022 -79.4606 36.5453 -123.689 36.5453 25.5268 GPRESSAVG: 88200 4.36049 -50.4982 -117.555 -48.8465 -69.4566 43.5099 -121.463 33.7156 15.3189 ENERGY: 88200 53.8736 122.9888 316.5333 0.0000 -31956.4668 3049.2698 0.0000 0.0000 5497.6297 -22916.1716 296.8065 -28413.8014 -22902.3216 300.5370 -213.6642 -187.3173 91490.7775 -16.8055 -16.5924 WRITING COORDINATES TO DCD FILE AT STEP 88250 PRESSURE: 88300 474.074 -18.9851 14.9729 -18.9851 55.7665 -36.4099 14.9729 -36.4099 -568.196 GPRESSURE: 88300 582.96 17.3108 -105.654 -1.75534 109.156 34.1203 100.705 -8.09664 -626.381 PRESSAVG: 88300 356.085 -105.87 -7.97946 -105.87 -47.5522 177.738 -7.97946 177.738 -180.169 GPRESSAVG: 88300 354.829 -117.701 -24.4517 -99.7544 -44.4236 172.81 3.62592 179.872 -179.307 ENERGY: 88300 59.7299 123.1139 313.0486 0.0000 -32155.5705 3145.4863 0.0000 0.0000 5589.3450 -22924.8468 301.7580 -28514.1918 -22915.8872 302.2947 -12.7850 21.9116 91544.1613 42.7879 43.6992 PRESSURE: 88400 -401.833 -175.246 230.011 -175.246 314.973 608.679 230.011 608.679 328.661 GPRESSURE: 88400 -313.676 -65.9332 316.825 -121.855 365.13 710.148 288.467 334.226 316.461 PRESSAVG: 88400 41.0529 166.471 114.335 166.471 2.3361 18.2839 114.335 18.2839 9.37064 GPRESSAVG: 88400 40.1009 164.418 126.635 165.166 4.48138 25.2452 101.013 10.9822 8.39715 ENERGY: 88400 61.2185 142.5900 315.1419 0.0000 -32091.2736 3143.1387 0.0000 0.0000 5490.6094 -22938.5750 296.4275 -28429.1844 -22930.4479 298.0111 80.6003 122.6387 90937.5417 17.5865 17.6598 PRESSURE: 88500 702.197 53.8359 14.9481 53.8359 -39.4909 103.635 14.9481 103.635 -485.027 GPRESSURE: 88500 790.403 70.384 -40.8477 240.452 8.40262 143.077 130.569 193.31 -508.473 PRESSAVG: 88500 12.6297 -38.9226 51.1313 -38.9226 -36.188 73.6023 51.1313 73.6023 16.9818 GPRESSAVG: 88500 16.2177 -29.372 47.708 -45.9568 -42.3729 75.197 46.6961 81.6874 18.3822 ENERGY: 88500 56.2321 143.7031 318.7278 0.0000 -32228.9403 3169.7113 0.0000 0.0000 5590.7212 -22949.8449 301.8323 -28540.5661 -22935.5716 299.1530 59.2263 96.7773 90852.4263 -2.1922 -2.5910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88600 76.033 211.011 -91.818 211.011 247.009 64.175 -91.818 64.175 494.392 GPRESSURE: 88600 205.642 71.5476 -122.175 196.221 305.692 4.60992 -52.8159 71.3397 433.571 PRESSAVG: 88600 173.945 2.31721 54.5845 2.31721 -57.1682 22.106 54.5845 22.106 0.559163 GPRESSAVG: 88600 170.868 -0.857644 57.1596 -3.19949 -55.2561 10.3152 56.7404 23.0079 0.936301 ENERGY: 88600 54.7681 144.4855 316.4229 0.0000 -32293.9945 3210.0448 0.0000 0.0000 5591.9670 -22976.3063 301.8996 -28568.2733 -22963.2990 298.7165 272.4780 314.9687 90445.5500 39.1119 38.8494 PRESSURE: 88700 337.68 104.706 -173.458 104.706 125.705 -8.18289 -173.458 -8.18289 155.592 GPRESSURE: 88700 274.38 62.1942 -11.7156 140.832 258.406 133.083 -200.711 -267.299 226.619 PRESSAVG: 88700 -6.79684 -87.173 -43.6511 -87.173 -144.918 110.308 -43.6511 110.308 141.07 GPRESSAVG: 88700 -8.16529 -80.8516 -38.9955 -93.375 -143.02 120.827 -45.8627 101.858 141.259 ENERGY: 88700 61.5337 128.8173 311.9797 0.0000 -32193.6624 3213.1876 0.0000 0.0000 5455.1911 -23022.9530 294.5153 -28478.1441 -23007.8321 297.7741 206.3259 253.1348 90707.4303 -3.5483 -3.3085 WRITING COORDINATES TO DCD FILE AT STEP 88750 PRESSURE: 88800 8.75165 -216.09 -288.357 -216.09 54.9116 445.929 -288.357 445.929 166.594 GPRESSURE: 88800 -22.8649 -65.2222 -432.279 -270.506 17.1587 422.096 -238.179 387.212 331.694 PRESSAVG: 88800 -20.1962 -44.9291 57.4603 -44.9291 -74.3321 49.0312 57.4603 49.0312 -46.2773 GPRESSAVG: 88800 -19.2796 -51.1732 54.5018 -28.9211 -77.9234 40.5599 59.4566 56.8197 -44.3534 ENERGY: 88800 62.3835 132.9233 316.7283 0.0000 -32260.9441 3169.1929 0.0000 0.0000 5649.3324 -22930.3837 304.9966 -28579.7161 -22920.8374 297.9629 76.7524 108.6628 90645.6430 -46.9352 -47.1855 PRESSURE: 88900 -121.671 312.389 109.074 312.389 -638.527 98.1183 109.074 98.1183 -428.875 GPRESSURE: 88900 -123.458 354.385 228.167 138.443 -561.677 325.989 -69.5714 -26.4767 -415.852 PRESSAVG: 88900 75.067 -211.806 -156.105 -211.806 -56.0923 53.2414 -156.105 53.2414 150.856 GPRESSAVG: 88900 71.2846 -210.467 -151.152 -217.704 -52.5113 55.8856 -164.45 46.8742 153.107 ENERGY: 88900 59.1644 138.9918 315.8511 0.0000 -32063.0275 3008.3919 0.0000 0.0000 5530.7031 -23009.9251 298.5920 -28540.6282 -22998.0540 299.7127 -396.3578 -366.9958 90723.3442 56.6102 57.2934 PRESSURE: 89000 -150.983 384.65 346.38 384.65 212.067 -317.913 346.38 -317.913 -6.84527 GPRESSURE: 89000 -232.213 515.23 388.12 434.02 234.553 -137.43 343.665 -480.634 87.6198 PRESSAVG: 89000 189.582 -14.3473 -116.632 -14.3473 -56.3417 37.3343 -116.632 37.3343 -108.614 GPRESSAVG: 89000 189.768 -18.603 -117.006 -5.5405 -61.3235 44.6457 -108.58 38.1016 -108.355 TIMING: 89000 CPU: 16846.3, 0.177971/step Wall: 22615.2, 0.273404/step, 31.2895 hours remaining, 23.145676 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: 89000 64.1034 130.9597 313.8068 0.0000 -32057.5642 3089.6462 0.0000 0.0000 5405.8976 -23053.1505 291.8540 -28459.0482 -23041.2530 297.0004 18.0797 29.9868 90271.5076 8.2087 6.6965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 89000 WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89100 84.1713 -46.4886 108.55 -46.4886 390.567 -330.541 108.55 -330.541 263.777 GPRESSURE: 89100 337.288 -253.718 -141.626 103.907 337.507 -208.526 280.023 -359.195 130.991 PRESSAVG: 89100 -112.507 70.4247 -19.1152 70.4247 148.368 -144.655 -19.1152 -144.655 4.65278 GPRESSAVG: 89100 -109.673 63.2438 -26.9968 59.1811 148.284 -146.309 -13.8934 -133.67 0.853815 ENERGY: 89100 49.7232 143.4268 309.7707 0.0000 -32209.1187 3192.9947 0.0000 0.0000 5547.0142 -22966.1891 299.4726 -28513.2033 -22949.9271 298.5609 246.1717 268.5951 90602.4502 13.5045 13.1549 PRESSURE: 89200 -218.404 -52.7513 -112.847 -52.7513 234.882 -277.4 -112.847 -277.4 356.551 GPRESSURE: 89200 -97.2109 -197.684 -118.663 112.831 273.923 -137.057 -176.496 -273.764 332.941 PRESSAVG: 89200 -8.73932 81.497 49.2289 81.497 117.931 -59.0008 49.2289 -59.0008 -32.2338 GPRESSAVG: 89200 -8.91925 83.5083 44.8707 84.667 116.965 -61.6348 45.6476 -64.0752 -33.0624 ENERGY: 89200 61.8650 127.1189 315.5168 0.0000 -32170.5454 3146.3739 0.0000 0.0000 5477.1993 -23042.4715 295.7035 -28519.6708 -23030.9785 297.5258 124.3430 169.8841 90258.0106 25.6526 24.9946 WRITING COORDINATES TO DCD FILE AT STEP 89250 PRESSURE: 89300 -296.346 -381.805 -153.809 -381.805 -354.497 -409.702 -153.809 -409.702 -369.499 GPRESSURE: 89300 -272.282 -360.08 87.1104 -390.165 -291.364 -414.244 -295.033 -385.51 -411.604 PRESSAVG: 89300 38.457 82.5275 -146.805 82.5275 -33.6532 -171.272 -146.805 -171.272 -73.0438 GPRESSAVG: 89300 40.8754 79.476 -145.532 90.4931 -31.5066 -172.559 -142.192 -172.937 -78.0988 ENERGY: 89300 52.4874 129.9592 315.2663 0.0000 -31995.6361 2995.6049 0.0000 0.0000 5443.0404 -23059.2779 293.8593 -28502.3183 -23048.5576 295.1657 -340.1138 -325.0835 90732.6837 -22.7467 -22.9100 PRESSURE: 89400 402.479 293.44 176.126 293.44 28.1504 -8.30356 176.126 -8.30356 209.617 GPRESSURE: 89400 373.533 402.606 222.894 285.087 43.8894 25.3627 29.6653 117.354 291.965 PRESSAVG: 89400 -42.0442 21.9436 -68.6009 21.9436 151.029 -33.95 -68.6009 -33.95 -62.094 GPRESSAVG: 89400 -45.5343 24.7846 -68.4605 9.82537 150.847 -26.3981 -72.5465 -30.8322 -57.1544 ENERGY: 89400 61.2557 142.3197 308.4117 0.0000 -32127.4260 3150.5298 0.0000 0.0000 5524.6800 -22940.2292 298.2669 -28464.9092 -22934.7081 298.8521 213.4156 236.4624 90208.2981 15.6302 16.0529 PRESSURE: 89500 -182.876 -368.227 -155.779 -368.227 -92.381 -14.9565 -155.779 -14.9565 -458.018 GPRESSURE: 89500 -246.504 -416.318 -283.853 -133.98 4.2507 -2.83171 35.3608 28.4295 -393.025 PRESSAVG: 89500 55.0243 -87.8208 -33.993 -87.8208 141.863 -74.3053 -33.993 -74.3053 -244.506 GPRESSAVG: 89500 56.2722 -83.0589 -32.736 -80.6954 143.935 -71.6598 -34.8429 -70.1766 -247.234 ENERGY: 89500 63.4397 121.4243 316.8978 0.0000 -32087.6178 3076.9097 0.0000 0.0000 5598.7814 -22910.1648 302.2675 -28508.9462 -22904.8750 297.3237 -244.4250 -211.7593 90706.3476 -15.8729 -15.6754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 WRITING COORDINATES TO DCD FILE AT STEP 89500 WRITING COORDINATES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89600 -882.661 68.1275 -207.538 68.1275 260.891 379.283 -207.538 379.283 -596.258 GPRESSURE: 89600 -695.688 16.6617 -241.389 244.138 210.778 256.592 -239.201 353.67 -606.001 PRESSAVG: 89600 -58.1737 -154.965 7.77923 -154.965 261.386 -18.7194 7.77923 -18.7194 -229.331 GPRESSAVG: 89600 -62.7393 -165.42 15.4061 -153.126 256.453 -25.0845 6.90798 -23.5316 -221.392 ENERGY: 89600 62.2420 134.1472 314.2832 0.0000 -31965.2899 2994.9481 0.0000 0.0000 5499.3699 -22960.2994 296.9004 -28459.6694 -22944.8278 299.0944 -406.0095 -363.6368 90713.4141 -8.7063 -9.2261 PRESSURE: 89700 564.882 34.6015 -81.4675 34.6015 -131.344 -541.682 -81.4675 -541.682 510.231 GPRESSURE: 89700 629.603 194.31 -154.733 -59.62 3.75164 -324.826 -29.9646 -572.245 433.501 PRESSAVG: 89700 -102.433 -61.1835 -70.1255 -61.1835 50.8434 -21.4839 -70.1255 -21.4839 37.2511 GPRESSAVG: 89700 -101.181 -54.5553 -73.7292 -67.6193 51.8046 -26.616 -65.5572 -26.8275 35.7378 ENERGY: 89700 52.1303 127.5841 313.3759 0.0000 -32043.3544 3177.8040 0.0000 0.0000 5578.0304 -22794.4297 301.1471 -28372.4600 -22780.1517 300.2590 314.5896 355.6187 90855.3416 -4.7795 -4.5463 WRITING COORDINATES TO DCD FILE AT STEP 89750 PRESSURE: 89800 -407.265 64.0706 -128.001 64.0706 -248.167 -47.2901 -128.001 -47.2901 -671.807 GPRESSURE: 89800 -314.231 134.487 -145.784 77.3476 -161.243 119.405 -27.9998 -239.089 -743.496 PRESSAVG: 89800 -90.2604 -90.3444 -119.017 -90.3444 46.4761 12.6143 -119.017 12.6143 106.307 GPRESSAVG: 89800 -82.7927 -73.8141 -127.129 -102.932 50.3963 18.364 -108.265 14.5623 93.0524 ENERGY: 89800 80.0012 118.6447 313.0861 0.0000 -31903.0822 3050.7641 0.0000 0.0000 5530.7716 -22809.8145 298.5957 -28340.5861 -22793.6750 300.4672 -442.4131 -406.3233 91287.9101 20.8410 20.2187 PRESSURE: 89900 122.447 -233.874 150.435 -233.874 -414.87 -29.1762 150.435 -29.1762 402.194 GPRESSURE: 89900 165.045 -271.84 128.986 -245.636 -405.411 -103.129 39.9798 39.5974 414.212 PRESSAVG: 89900 -84.8214 18.4826 -70.9329 18.4826 110.057 67.4107 -70.9329 67.4107 -52.9752 GPRESSAVG: 89900 -81.9879 7.11668 -69.473 25.1791 104.774 64.7778 -77.5679 70.7456 -50.5662 ENERGY: 89900 55.0018 135.2825 309.0099 0.0000 -32097.8118 3139.6387 0.0000 0.0000 5616.8298 -22842.0490 303.2419 -28458.8789 -22825.7253 300.2580 36.5904 57.9485 90954.2651 -9.2464 -9.2599 PRESSURE: 90000 372.095 245.496 -569.895 245.496 145.034 267.016 -569.895 267.016 218.041 GPRESSURE: 90000 375.759 190.587 -631.881 257.837 306 157.68 -513.256 415.098 159.831 PRESSAVG: 90000 -146.38 33.7633 -211.172 33.7633 113.789 44.2252 -211.172 44.2252 53.2382 GPRESSAVG: 90000 -152.12 30.5952 -197.516 35.5571 116.105 50.5272 -215.13 37.7057 60.3029 TIMING: 90000 CPU: 17028.1, 0.181763/step Wall: 22872.2, 0.257047/step, 29.3461 hours remaining, 23.591019 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: 90000 59.5680 133.0457 311.2805 0.0000 -32123.0344 3205.7650 0.0000 0.0000 5563.7633 -22849.6120 300.3769 -28413.3753 -22837.8380 299.8022 245.0566 280.5302 90828.8585 6.8825 8.0959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 90000 WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90100 -245.794 -38.1733 288.523 -38.1733 -7.43602 377.416 288.523 377.416 -541.151 GPRESSURE: 90100 -231.383 17.1903 342.401 -101.775 45.0116 380.29 35.2877 485.433 -521.462 PRESSAVG: 90100 75.9452 119.272 -63.5178 119.272 112.1 137.319 -63.5178 137.319 -245.161 GPRESSAVG: 90100 80.7272 114.665 -78.062 122.849 116.407 138.25 -60.3397 133.57 -254.156 ENERGY: 90100 64.1933 133.8030 317.7425 0.0000 -32019.9166 3069.0867 0.0000 0.0000 5626.7821 -22808.3091 303.7792 -28435.0912 -22793.8649 301.4016 -264.7937 -235.9443 90980.0242 -19.0385 -19.0073 LDB: ============= START OF LOAD BALANCING ============== 22902.5 LDB: ============== END OF LOAD BALANCING =============== 22902.5 LDB: ============= START OF LOAD BALANCING ============== 22911.8 LDB: TIME 22911.8 LOAD: AVG 8.60865 MAX 9.22293 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.12317 LDB: TIME 22911.8 LOAD: AVG 8.60865 MAX 9.02836 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.12317 LDB: ============== END OF LOAD BALANCING =============== 22911.8 PRESSURE: 90200 -266.635 182.429 124.597 182.429 -409.324 -152.034 124.597 -152.034 246.514 GPRESSURE: 90200 -320.302 12.1168 274.699 176.558 -346.467 -299.849 167.037 -239.9 349.965 PRESSAVG: 90200 -312.054 47.4715 80.846 47.4715 54.9853 50.0003 80.846 50.0003 190.418 GPRESSAVG: 90200 -314.847 55.108 79.2932 40.3413 46.0649 46.0362 81.8341 51.8989 198.759 ENERGY: 90200 71.5119 143.6324 311.7259 0.0000 -31982.1460 3097.2148 0.0000 0.0000 5573.4784 -22784.5825 300.9014 -28358.0609 -22778.0617 301.9153 -143.1481 -105.6013 91347.2053 -22.2170 -23.3410 WRITING COORDINATES TO DCD FILE AT STEP 90250 PRESSURE: 90300 -6.36207 -35.021 157.496 -35.021 -46.1199 178.822 157.496 178.822 -218.489 GPRESSURE: 90300 50.8079 204.977 74.095 31.864 89.0102 -14.2696 198.768 239.066 -322.277 PRESSAVG: 90300 50.5487 16.3056 -18.7062 16.3056 -32.0376 -34.3175 -18.7062 -34.3175 23.2733 GPRESSAVG: 90300 50.9287 9.75337 -9.1255 22.6732 -30.5633 -19.9869 -14.666 -30.5782 16.3849 ENERGY: 90300 52.8253 141.5804 314.6794 0.0000 -31880.0595 3055.3417 0.0000 0.0000 5554.0978 -22761.5350 299.8551 -28315.6327 -22748.9965 300.1002 -90.3237 -60.8196 91494.4826 13.9281 12.2501 PRESSURE: 90400 299.292 5.13575 -133.879 5.13575 960.106 -222.036 -133.879 -222.036 356.773 GPRESSURE: 90400 528.613 63.47 -104.76 213.256 879.537 -228.518 110.338 -353.672 266.731 PRESSAVG: 90400 64.3597 -24.2059 22.0412 -24.2059 -79.4274 -162.519 22.0412 -162.519 0.197418 GPRESSAVG: 90400 65.853 -12.5406 19.2765 -31.4379 -77.5711 -186.046 23.3864 -151.058 -4.7792 ENERGY: 90400 58.6792 128.3539 319.2079 0.0000 -32119.2975 3253.5146 0.0000 0.0000 5474.9778 -22884.5641 295.5835 -28359.5420 -22873.6591 298.7288 538.7233 558.2935 90934.4423 -4.9568 -5.4991 PRESSURE: 90500 272.192 121.093 -71.128 121.093 142.367 -205.902 -71.128 -205.902 49.8113 GPRESSURE: 90500 141.287 89.6647 127.944 183.811 226.436 -40.2186 -272.915 -345.138 167.835 PRESSAVG: 90500 77.1365 19.3628 25.1022 19.3628 121.023 -76.4395 25.1022 -76.4395 -63.6517 GPRESSAVG: 90500 76.0604 6.21921 30.8026 33.6886 120.378 -64.4678 18.0468 -78.1836 -55.8726 ENERGY: 90500 57.4224 141.8923 319.5956 0.0000 -32154.5188 3181.6302 0.0000 0.0000 5542.1261 -22911.8522 299.2087 -28453.9783 -22899.2526 298.2416 154.7901 178.5193 91094.8015 44.8358 46.8553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90600 373.564 119.673 -29.4818 119.673 -112.96 -100.098 -29.4818 -100.098 -176.312 GPRESSURE: 90600 386.981 95.9615 -36.0519 267.676 -67.0546 162.942 -54.6661 -263.196 -185.098 PRESSAVG: 90600 -4.80894 81.2373 51.3007 81.2373 -13.5083 -129.092 51.3007 -129.092 -86.6571 GPRESSAVG: 90600 -0.26719 86.2746 46.5236 68.9608 -17.1948 -134.361 58.8789 -140.142 -88.4151 ENERGY: 90600 59.2897 142.1270 326.9613 0.0000 -32152.5250 3155.6531 0.0000 0.0000 5601.4727 -22867.0212 302.4128 -28468.4939 -22858.2434 296.8347 28.0974 44.9429 91367.7513 -34.9914 -35.2924 PRESSURE: 90700 -132.617 104.244 -197.624 104.244 52.6701 199.128 -197.624 199.128 275.524 GPRESSURE: 90700 -72.0876 161.004 -85.8751 -112.87 10.04 -53.6579 -380.358 461.35 360.798 PRESSAVG: 90700 -196.672 116.17 2.91525 116.17 -38.447 -66.7805 2.91525 -66.7805 92.4667 GPRESSAVG: 90700 -191.627 112.289 10.8359 116.429 -40.9236 -54.2313 -0.317954 -68.4783 93.0018 ENERGY: 90700 63.4556 149.9033 316.3870 0.0000 -32019.7688 3113.2307 0.0000 0.0000 5512.2008 -22864.5915 297.5931 -28376.7923 -22856.3014 299.2224 65.1925 99.5835 90716.9348 -47.5508 -46.5162 WRITING COORDINATES TO DCD FILE AT STEP 90750 PRESSURE: 90800 -99.3946 292.544 -27.5521 292.544 -256.911 -64.4171 -27.5521 -64.4171 241.876 GPRESSURE: 90800 -178.761 233.601 -17.3074 34.3796 -70.4724 -145.433 87.6718 42.6098 201.332 PRESSAVG: 90800 98.8158 79.7148 -11.5507 79.7148 32.4997 3.39622 -11.5507 3.39622 -108.201 GPRESSAVG: 90800 90.3564 72.6351 -14.7524 79.4621 36.7116 -0.134336 -12.092 7.25099 -101.098 ENERGY: 90800 62.7601 164.3106 316.7199 0.0000 -31988.7054 3051.2534 0.0000 0.0000 5500.7229 -22892.9385 296.9735 -28393.6614 -22875.4891 300.9356 -38.1433 -15.9672 90804.7708 7.7050 8.6565 PRESSURE: 90900 760.206 10.5134 -149.515 10.5134 385.773 -6.61762 -149.515 -6.61762 685.984 GPRESSURE: 90900 833.944 128.092 -209.12 -134.185 520.476 78.0266 -177.204 33.0348 547.406 PRESSAVG: 90900 56.559 -29.3821 -49.5314 -29.3821 -4.65301 57.512 -49.5314 57.512 -41.0669 GPRESSAVG: 90900 52.8643 -15.24 -48.2331 -39.6148 -2.56197 57.8458 -51.9817 65.3055 -37.6049 ENERGY: 90900 56.7557 151.4103 317.7826 0.0000 -32189.2926 3291.3679 0.0000 0.0000 5560.2069 -22811.7693 300.1849 -28371.9762 -22802.7119 301.4492 610.6542 633.9416 90616.8577 3.6130 4.2325 PRESSURE: 91000 -34.2838 226.209 -86.4705 226.209 -403.867 -0.35075 -86.4705 -0.35075 176.917 GPRESSURE: 91000 -55.7711 170.328 -113.66 239.045 -404.862 -219.648 -235.654 10.3029 251.299 PRESSAVG: 91000 120.897 35.6833 -142.973 35.6833 15.9107 -146.07 -142.973 -146.07 -60.4724 GPRESSAVG: 91000 127.419 22.6252 -154.746 43.3533 12.9475 -147.284 -133.672 -157.55 -62.1901 TIMING: 91000 CPU: 17207.3, 0.179151/step Wall: 23155.4, 0.283206/step, 32.254 hours remaining, 22.894730 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: 91000 59.3653 147.4448 314.8877 0.0000 -32051.8145 3101.0997 0.0000 0.0000 5567.8705 -22861.1466 300.5986 -28429.0171 -22846.8543 299.9911 -87.0779 -69.7783 90955.6243 25.4451 26.0589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 91000 WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91100 -264.867 -94.3044 -284.534 -94.3044 -699.774 276.545 -284.534 276.545 -383.012 GPRESSURE: 91100 -283.903 -247.99 -366.751 -242.675 -616.75 210.547 -187.024 351.997 -344.843 PRESSAVG: 91100 -77.1849 -7.97357 -12.0277 -7.97357 36.3106 -30.5435 -12.0277 -30.5435 -52.5283 GPRESSAVG: 91100 -79.6097 -0.12224 -9.31575 -13.5815 37.2976 -29.0246 -14.4811 -22.8122 -51.4966 ENERGY: 91100 54.3261 135.0093 323.0995 0.0000 -32013.1166 3042.2854 0.0000 0.0000 5543.8966 -22914.4998 299.3043 -28458.3963 -22900.9860 300.0601 -449.2176 -415.1656 91635.0524 -31.1342 -31.2695 PRESSURE: 91200 -24.216 -32.9953 -93.7292 -32.9953 -83.4872 136.81 -93.7292 136.81 89.6907 GPRESSURE: 91200 88.3539 -131.473 32.6381 220.363 -107.227 162.867 -253.743 65.3937 97.923 PRESSAVG: 91200 47.5316 -87.9607 -125.577 -87.9607 79.3941 15.791 -125.577 15.791 -52.1006 GPRESSAVG: 91200 44.9049 -99.0124 -123.254 -73.814 81.9638 12.5673 -121.789 11.8618 -50.3798 ENERGY: 91200 55.9325 154.8811 321.0514 0.0000 -32074.0286 3122.7253 0.0000 0.0000 5563.2255 -22856.2128 300.3479 -28419.4383 -22849.5829 297.7794 -6.0042 26.3499 91224.8044 24.9417 25.4963 WRITING COORDINATES TO DCD FILE AT STEP 91250 PRESSURE: 91300 166.867 321.102 -272.155 321.102 -77.2138 -244.574 -272.155 -244.574 295.682 GPRESSURE: 91300 264.021 151.897 -309.096 246.942 -94.5699 -273.735 -86.5013 -274.932 332.895 PRESSAVG: 91300 -11.6724 7.36709 -189.318 7.36709 183.867 -80.1395 -189.318 -80.1395 -24.803 GPRESSAVG: 91300 -6.7333 12.2666 -184.235 -5.21604 182.454 -76.5828 -199.445 -81.5784 -26.9036 ENERGY: 91300 65.4004 129.7764 322.8197 0.0000 -32249.5518 3243.8080 0.0000 0.0000 5599.3583 -22888.3891 302.2986 -28487.7474 -22879.5970 300.9834 128.4451 167.4489 90808.0379 49.1305 49.6057 PRESSURE: 91400 321.592 90.347 -7.61882 90.347 -141.197 -423.762 -7.61882 -423.762 -336.945 GPRESSURE: 91400 314.173 27.1857 181.977 106.168 -211.457 -453.623 -298.971 -501.381 -155.599 PRESSAVG: 91400 277.563 83.3385 6.07981 83.3385 -262.887 60.8385 6.07981 60.8385 -40.1581 GPRESSAVG: 91400 276.565 81.6584 9.4727 88.7902 -261.061 57.4228 7.37342 59.2293 -40.2391 ENERGY: 91400 64.1657 131.0127 316.1916 0.0000 -32194.6993 3172.4148 0.0000 0.0000 5576.1742 -22934.7403 301.0469 -28510.9145 -22926.5058 301.2889 -52.1832 -17.6273 91062.8371 -8.4940 -8.2450 PRESSURE: 91500 160.017 -187.713 -302.368 -187.713 -619.992 -122.765 -302.368 -122.765 179.798 GPRESSURE: 91500 256.289 -302.738 -269.187 -75.7005 -580.491 -116.034 -81.0368 -45.1533 148.411 PRESSAVG: 91500 131.007 -53.096 15.0684 -53.096 -294.783 -189.577 15.0684 -189.577 177.707 GPRESSAVG: 91500 135.515 -42.7443 8.47002 -63.8143 -302.284 -184.864 14.6762 -186.92 180.315 ENERGY: 91500 64.6011 134.7413 317.4921 0.0000 -32084.2998 3087.7234 0.0000 0.0000 5619.9929 -22859.7492 303.4126 -28479.7421 -22848.6085 300.1032 -93.3921 -58.5972 91151.7392 4.6436 4.5154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91600 651.398 209.617 -85.7038 209.617 327.283 207.19 -85.7038 207.19 172.937 GPRESSURE: 91600 632.186 304.226 -214.017 136.088 312.945 170.109 -1.91031 297.171 310.737 PRESSAVG: 91600 63.8862 -95.8301 7.86434 -95.8301 -85.2901 147.583 7.86434 147.583 105.099 GPRESSAVG: 91600 61.4621 -102.643 13.5392 -87.886 -82.4907 133.605 9.98392 149.496 107.344 ENERGY: 91600 60.8375 142.6217 316.1211 0.0000 -32222.4808 3240.8392 0.0000 0.0000 5574.7463 -22887.3150 300.9698 -28462.0613 -22874.5695 299.6940 383.8727 418.6228 90837.4619 27.8983 28.7719 PRESSURE: 91700 -138.406 -26.998 -111.329 -26.998 -15.8439 -305.16 -111.329 -305.16 -301.275 GPRESSURE: 91700 51.0014 43.6551 35.175 -141.09 -29.3051 -460.43 -258.664 -514.595 -362.829 PRESSAVG: 91700 141.318 -93.0854 -1.85374 -93.0854 -68.7414 -25.7414 -1.85374 -25.7414 -135.471 GPRESSAVG: 91700 146.175 -84.7268 -16.3955 -103.714 -67.3174 -17.7999 8.17394 -24.9158 -141.03 ENERGY: 91700 62.7332 143.7305 308.0552 0.0000 -32031.6980 3082.1752 0.0000 0.0000 5549.8136 -22885.1903 299.6238 -28435.0039 -22866.9309 298.6891 -151.8419 -113.7108 91142.6500 -20.9650 -20.7240 WRITING COORDINATES TO DCD FILE AT STEP 91750 PRESSURE: 91800 -408.65 172.539 142.375 172.539 -125.063 -224.576 142.375 -224.576 -364.45 GPRESSURE: 91800 -426.529 311.95 24.5274 25.0973 -115.012 -196.847 231.505 -25.6595 -232.175 PRESSAVG: 91800 60.3612 24.531 -44.5067 24.531 41.9017 -30.875 -44.5067 -30.875 -53.1549 GPRESSAVG: 91800 58.9292 27.7064 -35.9338 28.6997 36.5263 -29.5895 -52.3658 -42.1701 -45.6118 ENERGY: 91800 59.7189 137.0694 318.0902 0.0000 -32004.7929 3038.8360 0.0000 0.0000 5565.6315 -22885.4470 300.4778 -28451.0785 -22874.0821 300.7868 -299.3876 -257.9052 91161.0514 16.3693 16.6145 PRESSURE: 91900 -419.404 -37.3668 -224.724 -37.3668 -369.862 -283.93 -224.724 -283.93 260.684 GPRESSURE: 91900 -336.53 -215.83 -81.8813 41.3899 -333.968 -264.572 -299.509 -300.853 242.109 PRESSAVG: 91900 29.3089 238.382 22.4626 238.382 -18.6289 -156.268 22.4626 -156.268 -133.617 GPRESSAVG: 91900 29.5189 238.291 15.6159 240.35 -15.739 -169.189 19.9043 -147.228 -136.376 ENERGY: 91900 69.2195 130.2954 322.1643 0.0000 -31958.6701 3048.9173 0.0000 0.0000 5522.5996 -22865.4739 298.1545 -28388.0735 -22856.2207 299.7614 -176.1941 -142.7965 90975.6354 -40.9790 -40.8654 PRESSURE: 92000 -367.3 149.519 8.7337 149.519 -749.618 -80.5152 8.7337 -80.5152 401.593 GPRESSURE: 92000 -384.738 191.949 156.792 108.728 -627.842 -67.483 -156.476 -18.6955 392.025 PRESSAVG: 92000 -27.9414 93.5856 -23.2465 93.5856 9.942 -109.425 -23.2465 -109.425 -46.4931 GPRESSAVG: 92000 -27.4586 91.2472 -26.3077 99.1455 14.8056 -99.2194 -20.0154 -115.135 -54.5029 TIMING: 92000 CPU: 17387, 0.179719/step Wall: 23428.8, 0.273353/step, 31.0559 hours remaining, 23.362137 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: 92000 55.9634 144.0658 311.0967 0.0000 -32091.6566 3066.9603 0.0000 0.0000 5624.2345 -22889.3358 303.6416 -28513.5703 -22872.7834 301.7414 -238.4416 -206.8516 90882.9840 -21.4975 -22.3853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 92000 WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92100 -496.865 150.222 -55.4172 150.222 -956.488 -234.832 -55.4172 -234.832 -338.154 GPRESSURE: 92100 -525.123 -8.05531 -24.1633 479.533 -875.778 -381.301 13.821 -126.97 -308.503 PRESSAVG: 92100 -91.4651 66.9208 -64.9946 66.9208 -15.2494 44.4565 -64.9946 44.4565 112.064 GPRESSAVG: 92100 -97.8032 62.6884 -64.872 71.4964 -15.8479 36.7412 -54.2306 48.6299 117.012 ENERGY: 92100 64.5105 144.1625 312.8316 0.0000 -31906.0616 2948.5220 0.0000 0.0000 5567.4902 -22868.5447 300.5781 -28436.0349 -22861.2816 300.4564 -597.1689 -569.8014 91171.7079 1.7833 1.1204 LDB: ============= START OF LOAD BALANCING ============== 23464.1 LDB: ============== END OF LOAD BALANCING =============== 23464.1 LDB: ============= START OF LOAD BALANCING ============== 23474.6 LDB: TIME 23474.6 LOAD: AVG 9.45839 MAX 10.5048 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.21008 LDB: TIME 23474.6 LOAD: AVG 9.45839 MAX 9.91817 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.21008 LDB: ============== END OF LOAD BALANCING =============== 23474.6 PRESSURE: 92200 219.421 -170.088 -150.265 -170.088 -194.58 198.549 -150.265 198.549 -271.131 GPRESSURE: 92200 244.708 -242.495 -83.6034 -56.3536 -166.509 242.28 -204.91 152.62 -186.863 PRESSAVG: 92200 113.784 -21.3214 145.225 -21.3214 -149.15 -107.817 145.225 -107.817 45.1298 GPRESSAVG: 92200 124.701 -21.8999 152.551 -27.1492 -158.025 -99.5929 134.56 -111.576 42.4421 ENERGY: 92200 51.7485 145.4934 318.7959 0.0000 -32135.3967 3070.3754 0.0000 0.0000 5625.8928 -22923.0906 303.7311 -28548.9834 -22911.7644 300.2980 -82.0965 -36.2211 90458.8764 3.2543 3.0393 WRITING COORDINATES TO DCD FILE AT STEP 92250 PRESSURE: 92300 -82.2545 144.359 138.598 144.359 -711.822 10.4428 138.598 10.4428 -1081.52 GPRESSURE: 92300 -128.894 -26.8444 256.981 433.039 -651.916 73.242 102.545 -63.8041 -1012.55 PRESSAVG: 92300 110.798 107.498 3.49902 107.498 -111.79 -72.9943 3.49902 -72.9943 -91.0034 GPRESSAVG: 92300 108.184 105.05 -3.87543 106.485 -102.329 -77.2357 -0.739685 -59.0326 -91.1461 ENERGY: 92300 65.9446 151.7140 315.3379 0.0000 -31989.9303 2946.9422 0.0000 0.0000 5646.5990 -22863.3925 304.8490 -28509.9915 -22846.5911 300.6864 -625.1999 -597.7873 91006.4227 -30.6652 -28.4302 PRESSURE: 92400 183.4 -194.658 -442.008 -194.658 -196.653 -248.093 -442.008 -248.093 -942.67 GPRESSURE: 92400 274.684 -187.522 -426.796 -160.556 -186.516 -391.032 -360.86 -241.836 -901.391 PRESSAVG: 92400 154.132 -30.9076 -61.4163 -30.9076 -168.451 -62.8852 -61.4163 -62.8852 84.611 GPRESSAVG: 92400 156.979 -21.5844 -59.3653 -33.1616 -176.854 -53.9711 -60.0222 -65.2936 87.1392 ENERGY: 92400 69.7534 131.0803 322.3263 0.0000 -31976.2188 3057.1279 0.0000 0.0000 5548.3743 -22847.5567 299.5461 -28395.9310 -22829.6108 300.6087 -318.6410 -271.0743 91445.5377 23.4306 22.4212 PRESSURE: 92500 -259.53 -322.917 245.021 -322.917 -163.751 -156.628 245.021 -156.628 -307.561 GPRESSURE: 92500 -226.765 -303.457 255.432 -408.312 -147.534 -201.434 188.684 -18.408 -242.831 PRESSAVG: 92500 134.437 -5.12179 55.7115 -5.12179 38.6506 -186.401 55.7115 -186.401 -162.412 GPRESSAVG: 92500 133.479 -10.3535 57.8527 1.59322 39.0108 -183.485 60.6676 -195.982 -162.542 ENERGY: 92500 67.6318 132.4018 320.2713 0.0000 -31932.4814 3043.3992 0.0000 0.0000 5556.1887 -22812.5885 299.9680 -28368.7772 -22797.0227 301.4234 -243.6138 -205.7101 91117.4392 3.5587 3.3158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92600 144.487 -292.261 11.9018 -292.261 -71.4974 -482.313 11.9018 -482.313 41.4338 GPRESSURE: 92600 107.267 -368.704 144.087 -366.885 100.02 -520.99 -67.9937 -310.024 31.3249 PRESSAVG: 92600 15.765 -97.7804 -16.4678 -97.7804 0.653213 -13.3421 -16.4678 -13.3421 -55.4024 GPRESSAVG: 92600 11.9005 -88.5665 -13.9591 -113.449 3.72143 -18.5488 -20.2551 -2.54418 -53.6304 ENERGY: 92600 61.2188 138.3065 311.0977 0.0000 -31981.8677 3122.3550 0.0000 0.0000 5551.2547 -22797.6349 299.7016 -28348.8896 -22783.7840 300.5785 38.1411 79.5372 91148.2943 -12.9947 -12.6695 PRESSURE: 92700 -66.5662 182.295 123.906 182.295 80.586 -72.6528 123.906 -72.6528 -402.496 GPRESSURE: 92700 85.9615 307.48 159.129 -20.4147 105.84 -108.62 234.744 -132.156 -446.575 PRESSAVG: 92700 -134.031 -49.8407 -39.8489 -49.8407 177.603 87.7891 -39.8489 87.7891 -102.465 GPRESSAVG: 92700 -132.323 -46.2519 -39.2936 -46.9266 176.324 77.3829 -43.1892 90.2785 -104.456 ENERGY: 92700 77.6327 146.5215 315.9952 0.0000 -32015.5087 3100.7792 0.0000 0.0000 5545.1265 -22829.4536 299.3707 -28374.5801 -22821.1726 301.9398 -129.4921 -84.9246 90596.5366 -19.6310 -20.1519 WRITING COORDINATES TO DCD FILE AT STEP 92750 PRESSURE: 92800 307.349 84.275 49.0027 84.275 286.761 -149.697 49.0027 -149.697 20.9825 GPRESSURE: 92800 309.877 -171.963 -246.052 218.781 366.917 143.75 219.163 -452.101 39.5328 PRESSAVG: 92800 222.619 -112.749 49.0614 -112.749 57.172 -34.5041 49.0614 -34.5041 -198.032 GPRESSAVG: 92800 218.46 -120.036 43.6842 -109.406 59.3954 -17.049 56.4396 -41.8847 -197.896 ENERGY: 92800 57.3829 167.0726 314.0637 0.0000 -31900.7155 3093.9688 0.0000 0.0000 5466.8814 -22801.3460 295.1464 -28268.2274 -22786.2195 300.5397 205.0308 238.7756 90687.7395 27.2533 26.6530 PRESSURE: 92900 -111.192 -160.36 -241.128 -160.36 301.384 2.50663 -241.128 2.50663 -94.2244 GPRESSURE: 92900 -126.18 -182.944 -298.514 -72.3383 261.863 62.7535 -199.428 69.6576 53.2941 PRESSAVG: 92900 29.2781 -167.48 -23.6527 -167.48 116.79 -43.4745 -23.6527 -43.4745 -181.515 GPRESSAVG: 92900 24.1313 -163.847 -7.94972 -167.7 115.732 -58.4004 -28.2156 -42.0741 -175.205 ENERGY: 92900 58.7730 133.3669 315.0358 0.0000 -32114.9907 3128.3423 0.0000 0.0000 5593.0031 -22886.4695 301.9555 -28479.4727 -22868.9530 298.4723 31.9890 62.9923 90520.4103 -11.8157 -11.7804 PRESSURE: 93000 523.814 -111.567 -151.981 -111.567 108.8 71.1286 -151.981 71.1286 356.338 GPRESSURE: 93000 502.233 241.511 -121.078 -271.987 123.27 -39.8927 -164.042 169.36 458.76 PRESSAVG: 93000 -25.7213 -123.339 -88.2063 -123.339 8.19057 154.818 -88.2063 154.818 21.5476 GPRESSAVG: 93000 -18.3305 -125.738 -91.5219 -125.85 7.50234 169.051 -89.8341 154.217 18.4164 TIMING: 93000 CPU: 17541.5, 0.15449/step Wall: 23630.6, 0.201845/step, 22.8758 hours remaining, 22.600143 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: 93000 61.6089 141.2810 313.4560 0.0000 -32167.9578 3214.8259 0.0000 0.0000 5470.0905 -22966.6955 295.3197 -28436.7861 -22960.5817 298.4695 329.6508 361.4208 90308.8138 1.3390 2.5294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 93000 WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93100 -614.445 -199.591 -292.28 -199.591 -38.1648 85.9958 -292.28 85.9958 -192.318 GPRESSURE: 93100 -564.934 -281.101 -256.468 -255.83 63.8059 -32.8355 -355.642 50.6712 -302.356 PRESSAVG: 93100 -107.985 -138.167 -93.8962 -138.167 91.337 47.7927 -93.8962 47.7927 69.1312 GPRESSAVG: 93100 -110.444 -151.752 -97.9996 -125.168 91.8507 36.5584 -88.7438 52.5343 69.2803 ENERGY: 93100 72.7370 155.4713 319.4453 0.0000 -32060.2928 3048.8518 0.0000 0.0000 5554.0072 -22909.7801 299.8502 -28463.7873 -22902.1284 298.3786 -281.6428 -267.8279 90509.6827 17.4943 16.8957 PRESSURE: 93200 363.204 -154.099 -74.627 -154.099 -88.1877 -165.389 -74.627 -165.389 11.401 GPRESSURE: 93200 327.516 47.896 -134.46 -183.659 -122.929 -251.764 -130.384 -141.537 141.664 PRESSAVG: 93200 -67.33 -42.2415 49.1206 -42.2415 -82.7697 -96.2511 49.1206 -96.2511 53.1398 GPRESSAVG: 93200 -64.6189 -29.5489 42.7618 -55.6097 -80.9738 -97.1309 51.4969 -99.6507 49.7078 ENERGY: 93200 56.1422 141.9653 326.9589 0.0000 -32160.8002 3154.5551 0.0000 0.0000 5522.5241 -22958.6547 298.1505 -28481.1788 -22949.6833 296.5237 95.4725 115.4169 90764.5990 -32.3200 -31.9617 WRITING COORDINATES TO DCD FILE AT STEP 93250 PRESSURE: 93300 873.632 -171.23 27.9355 -171.23 225.562 -65.5255 27.9355 -65.5255 348.406 GPRESSURE: 93300 1060.21 72.7229 10.2127 -342.886 136.464 52.254 73.3241 -154.552 377.457 PRESSAVG: 93300 100.052 27.1781 -134.559 27.1781 -34.2905 -276.486 -134.559 -276.486 -110.976 GPRESSAVG: 93300 99.9502 18.3852 -135.3 44.545 -35.1115 -277.666 -141.704 -266.704 -109.247 ENERGY: 93300 58.1721 148.6757 316.9044 0.0000 -32178.6952 3259.4057 0.0000 0.0000 5532.7210 -22862.8164 298.7010 -28395.5374 -22854.5541 297.7315 482.5334 524.7093 90515.4759 -15.0718 -14.8029 PRESSURE: 93400 -107.599 224.583 121.872 224.583 -767.496 -22.6877 121.872 -22.6877 -478.779 GPRESSURE: 93400 -84.5149 376.992 -79.7561 29.7026 -690.878 143.679 32.1662 -101.122 -399.876 PRESSAVG: 93400 138.779 14.6896 5.0733 14.6896 -124.244 40.9184 5.0733 40.9184 55.658 GPRESSAVG: 93400 134.329 22.2729 11.1686 -1.34549 -118.647 53.2132 -5.63971 25.9997 54.6536 ENERGY: 93400 63.0972 143.6637 323.6193 0.0000 -31956.2366 3024.0583 0.0000 0.0000 5545.2643 -22856.5338 299.3782 -28401.7982 -22841.4570 299.9943 -451.2913 -391.7565 90903.2849 23.3977 23.4451 PRESSURE: 93500 -787.974 -309.404 153.463 -309.404 -366.563 373.469 153.463 373.469 259.25 GPRESSURE: 93500 -735.526 -323.179 119.903 -253.76 -423.753 267.34 330.683 534.396 340.843 PRESSAVG: 93500 -24.3387 -159.477 133.411 -159.477 -75.1942 62.2867 133.411 62.2867 124.775 GPRESSAVG: 93500 -22.2512 -162.528 131.04 -162.454 -74.9232 59.9293 148.498 59.0959 120.221 ENERGY: 93500 65.8537 142.8521 327.1737 0.0000 -31936.9053 3033.1738 0.0000 0.0000 5536.0979 -22831.7541 298.8833 -28367.8520 -22816.8312 299.2837 -298.4290 -272.8120 90960.2409 8.4139 7.6823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93600 191.793 -283.591 482.173 -283.591 -74.9322 104.465 482.173 104.465 -128.634 GPRESSURE: 93600 206.564 -145.303 474.304 -483.813 49.0957 60.9414 558.65 -133.501 -179.754 PRESSAVG: 93600 -68.2332 -96.4805 187.024 -96.4805 128.955 35.5541 187.024 35.5541 -24.4084 GPRESSAVG: 93600 -71.7424 -101.03 188.479 -91.965 122.015 29.8634 175.714 48.0554 -10.9911 ENERGY: 93600 64.7353 155.6906 321.2412 0.0000 -32042.8664 3094.8299 0.0000 0.0000 5616.2364 -22790.1331 303.2098 -28406.3695 -22778.7835 300.0813 -3.9243 25.3020 90690.4938 12.1046 13.0938 PRESSURE: 93700 -282.322 167.807 -272.237 167.807 165.464 -250.523 -272.237 -250.523 -175.393 GPRESSURE: 93700 -361.799 126.159 -461.781 188.757 360.389 -181.11 -178.178 -118.781 -137.316 PRESSAVG: 93700 -29.0861 -52.0695 37.8834 -52.0695 -76.0422 -63.3682 37.8834 -63.3682 33.0495 GPRESSAVG: 93700 -27.2071 -49.1035 43.3167 -47.2282 -62.7899 -58.8015 48.4966 -63.4671 17.2822 ENERGY: 93700 59.3618 149.1624 321.1706 0.0000 -31861.7301 3000.0361 0.0000 0.0000 5518.0156 -22813.9836 297.9071 -28331.9992 -22801.8841 300.8986 -97.4167 -46.2419 90579.9496 -24.0263 -24.2383 WRITING COORDINATES TO DCD FILE AT STEP 93750 PRESSURE: 93800 222.136 30.0714 307.437 30.0714 -173.708 -79.6489 307.437 -79.6489 -235.03 GPRESSURE: 93800 371.948 -147.22 221.119 178.944 -6.31427 -231.292 332.91 87.2158 -398.03 PRESSAVG: 93800 139.467 -75.9303 -133.751 -75.9303 -116.648 -94.6434 -133.751 -94.6434 -36.418 GPRESSAVG: 93800 146.202 -73.6881 -147.399 -85.4067 -125.775 -100.112 -144.898 -89.8853 -33.036 ENERGY: 93800 56.9492 140.4956 320.1143 0.0000 -31966.2507 3064.5384 0.0000 0.0000 5564.1369 -22820.0163 300.3971 -28384.1532 -22804.9032 300.6577 -62.2005 -10.7987 90631.4638 -4.5332 -4.2029 PRESSURE: 93900 322.243 126.147 30.3824 126.147 79.0548 310.794 30.3824 310.794 895.267 GPRESSURE: 93900 389.467 177.505 11.0068 193.119 304.364 281.268 82.1124 211.869 708.671 PRESSAVG: 93900 61.713 -260.114 -93.2599 -260.114 -58.4906 74.989 -93.2599 74.989 -3.02255 GPRESSAVG: 93900 53.1126 -262.709 -90.3803 -252.029 -53.4951 73.967 -84.2534 75.3213 -2.03315 ENERGY: 93900 59.2340 147.5997 313.1636 0.0000 -32110.2463 3246.6306 0.0000 0.0000 5494.8221 -22848.7963 296.6549 -28343.6184 -22832.6433 299.5148 432.1884 467.5007 90805.3628 0.0666 -0.8052 PRESSURE: 94000 334.507 -214.418 -81.5348 -214.418 15.5102 75.2366 -81.5348 75.2366 -50.7756 GPRESSURE: 94000 353.279 -79.9396 -347.201 -77.9481 172.956 95.3018 13.5925 -93.4004 -138.383 PRESSAVG: 94000 118.982 -222.048 -210.759 -222.048 -200.856 89.3209 -210.759 89.3209 92.8726 GPRESSAVG: 94000 123.775 -215.091 -206.919 -222.612 -213.427 93.0856 -212.767 81.9162 101.803 TIMING: 94000 CPU: 17687.5, 0.146005/step Wall: 23834.9, 0.204298/step, 23.097 hours remaining, 22.742294 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: 94000 45.2901 139.3408 316.7488 0.0000 -32025.7413 3099.9890 0.0000 0.0000 5559.8003 -22864.5723 300.1629 -28424.3727 -22854.2786 299.4820 99.7473 129.2839 90893.7120 3.6662 4.0504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 94000 WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94100 227.68 -429.188 -4.70917 -429.188 -395.488 -83.0233 -4.70917 -83.0233 -301.992 GPRESSURE: 94100 308.791 -331.054 -8.98178 -437.508 -380.213 -1.49748 -52.178 -238.177 -280.666 PRESSAVG: 94100 -63.5362 -186.331 -203.453 -186.331 45.3463 45.2372 -203.453 45.2372 16.556 GPRESSAVG: 94100 -63.3586 -189.7 -201.456 -191.543 52.7668 46.6381 -202.412 34.4353 10.7628 ENERGY: 94100 61.8766 138.4719 317.7629 0.0000 -31990.9109 3075.9539 0.0000 0.0000 5589.3821 -22807.4636 301.7600 -28396.8457 -22790.4769 300.8266 -156.6000 -117.3629 91373.1885 -0.5446 0.0570 LDB: ============= START OF LOAD BALANCING ============== 23866.2 LDB: ============== END OF LOAD BALANCING =============== 23866.2 LDB: ============= START OF LOAD BALANCING ============== 23879 LDB: TIME 23879 LOAD: AVG 10.7134 MAX 14.2838 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 3.54982 LDB: TIME 23879 LOAD: AVG 10.7134 MAX 11.1951 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 3.54982 LDB: ============== END OF LOAD BALANCING =============== 23879 PRESSURE: 94200 -710.211 -125.528 -112.645 -125.528 -23.3116 -237.349 -112.645 -237.349 -287.512 GPRESSURE: 94200 -584.494 -173.736 -296.596 -99.3515 -165.431 -188.594 52.3372 -244.361 -160.982 PRESSAVG: 94200 -154.92 -200.524 -5.23984 -200.524 108.857 -71.1665 -5.23984 -71.1665 84.1666 GPRESSAVG: 94200 -151.114 -202.102 -10.2191 -193.024 105.799 -67.5111 -12.481 -60.2514 82.7608 ENERGY: 94200 53.2347 140.4593 317.2852 0.0000 -31928.0640 3020.8468 0.0000 0.0000 5544.9466 -22851.2913 299.3610 -28396.2379 -22833.9333 299.3417 -340.3448 -303.6358 91725.7581 12.7013 12.4822 WRITING COORDINATES TO DCD FILE AT STEP 94250 PRESSURE: 94300 -0.0918093 -97.0653 -336.946 -97.0653 -30.435 225.152 -336.946 225.152 216.05 GPRESSURE: 94300 81.4899 -68.4988 -226.012 23.4487 4.32519 228.013 -454.103 256.938 170.672 PRESSAVG: 94300 62.8578 -100.935 -34.0183 -100.935 -183.075 94.9142 -34.0183 94.9142 1.5276 GPRESSAVG: 94300 57.8372 -104.348 -33.734 -106.617 -178.397 102.169 -34.8031 89.1777 -0.821189 ENERGY: 94300 56.4183 132.6261 320.2546 0.0000 -32106.6691 3180.1323 0.0000 0.0000 5559.9056 -22857.3322 300.1686 -28417.2378 -22844.7325 299.1128 61.8409 85.4957 91433.1293 -39.5631 -40.4602 PRESSURE: 94400 -288.767 -38.2408 -400.384 -38.2408 -248.837 -6.38568 -400.384 -6.38568 83.5217 GPRESSURE: 94400 -296.583 -140.884 -281.47 40.252 -190.636 73.3088 -345.441 98.2041 139.969 PRESSAVG: 94400 -16.727 -120.873 -254.143 -120.873 -71.2438 12.8881 -254.143 12.8881 39.4215 GPRESSAVG: 94400 -17.0626 -122.763 -247.764 -113.489 -71.1033 5.49398 -259.621 8.63105 42.7184 ENERGY: 94400 57.7513 123.8409 321.2835 0.0000 -32215.6967 3132.1082 0.0000 0.0000 5615.2974 -22965.4154 303.1591 -28580.7128 -22946.4660 301.2835 -151.3606 -115.7498 91145.3466 -16.1831 -15.1492 PRESSURE: 94500 62.7832 -233.712 49.1869 -233.712 -436.597 5.84605 49.1869 5.84605 261.581 GPRESSURE: 94500 143.188 -55.9265 59.1738 -364.979 -368.267 8.15722 140.949 -72.4017 185.121 PRESSAVG: 94500 -39.8236 -158.065 -10.1798 -158.065 193.481 -4.97392 -10.1798 -4.97392 76.9611 GPRESSAVG: 94500 -36.5732 -157.505 -23.9234 -164.192 197.87 -6.80848 3.37286 -3.47309 68.7688 ENERGY: 94500 64.3322 150.2263 321.5618 0.0000 -32212.3784 3197.6908 0.0000 0.0000 5462.5091 -23016.0583 294.9104 -28478.5673 -23008.0548 299.4760 -37.4110 -13.3194 91705.9576 76.8729 76.6885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94600 -291.886 -285.471 -120.244 -285.471 -502.473 374.048 -120.244 374.048 -111.712 GPRESSURE: 94600 -199.452 -413.104 -150.33 -90.5252 -482.544 347.685 -58.2789 329.056 -87.798 PRESSAVG: 94600 177.653 -53.9842 71.9162 -53.9842 -137.555 -5.33425 71.9162 -5.33425 -137.909 GPRESSAVG: 94600 172.15 -51.3225 66.2379 -56.7986 -141.757 -3.90668 66.2397 -3.96697 -131.69 ENERGY: 94600 56.3442 140.1041 320.8833 0.0000 -32015.4112 3063.8812 0.0000 0.0000 5527.0335 -22907.1649 298.3939 -28434.1984 -22897.3949 298.0880 -302.0238 -256.5979 91420.4428 -32.6036 -33.7658 PRESSURE: 94700 863.913 -172.134 182.109 -172.134 218.677 391.376 182.109 391.376 -415.925 GPRESSURE: 94700 1004.55 -208.583 279.575 -105.426 238.736 340.862 33.7307 307.572 -487.516 PRESSAVG: 94700 25.1527 -250.758 -24.7212 -250.758 9.90508 102.779 -24.7212 102.779 -55.3085 GPRESSAVG: 94700 24.5092 -255.442 -11.1242 -247.045 4.71714 96.541 -23.6353 106.374 -52.1237 ENERGY: 94700 58.2915 135.1911 321.7992 0.0000 -32266.8770 3250.7488 0.0000 0.0000 5541.6975 -22959.1489 299.1856 -28500.8464 -22943.0113 301.0997 222.2217 251.9241 91199.1024 -6.7502 -7.6325 WRITING COORDINATES TO DCD FILE AT STEP 94750 PRESSURE: 94800 -46.9177 143.963 353.979 143.963 -373.564 294.435 353.979 294.435 -339.982 GPRESSURE: 94800 32.8775 39.9557 345.057 300.41 -326.036 96.8094 340.98 241.637 -334.825 PRESSAVG: 94800 134.495 3.81518 139.024 3.81518 -87.1268 118.803 139.024 118.803 105.351 GPRESSAVG: 94800 141.311 2.62234 136.408 -3.12869 -85.5878 123.969 136.508 112.429 100.247 ENERGY: 94800 67.0495 139.7261 321.3580 0.0000 -31998.9597 3084.8948 0.0000 0.0000 5542.5450 -22843.3864 299.2314 -28385.9314 -22829.4973 300.3792 -253.4879 -209.3278 91052.8149 50.9064 51.9899 PRESSURE: 94900 -110.003 -364.68 2.90568 -364.68 118.689 -217.016 2.90568 -217.016 -292.223 GPRESSURE: 94900 -50.6791 -332.003 202.933 -299.648 258.3 41.6821 62.6402 -318.026 -383.512 PRESSAVG: 94900 -63.561 -134.41 187.018 -134.41 -4.3911 -63.4362 187.018 -63.4362 -41.0541 GPRESSAVG: 94900 -64.367 -131.248 194.333 -129.522 -1.97823 -60.1452 189.245 -73.8423 -41.7558 ENERGY: 94900 58.5729 128.8545 323.0450 0.0000 -32043.9267 3087.7202 0.0000 0.0000 5586.5101 -22859.2240 301.6050 -28445.7341 -22841.2674 298.9204 -94.5124 -58.6305 90754.9052 -36.3354 -36.0337 PRESSURE: 95000 -110.639 -92.6498 31.3492 -92.6498 226.003 48.2875 31.3492 48.2875 71.5673 GPRESSURE: 95000 -38.3646 -211.533 -45.3928 175.294 195.484 -85.2206 127.656 72.2176 128.31 PRESSAVG: 95000 183.805 -114.94 -104.086 -114.94 -131.76 -45.6312 -104.086 -45.6312 -84.719 GPRESSAVG: 95000 177.991 -117.357 -105.727 -107.148 -129.585 -50.0909 -105.468 -39.0819 -84.0388 TIMING: 95000 CPU: 17899.5, 0.212041/step Wall: 24098.9, 0.263959/step, 29.7687 hours remaining, 26.358078 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: 95000 64.8315 140.9231 322.0618 0.0000 -32188.3217 3158.3214 0.0000 0.0000 5591.5842 -22910.5997 301.8789 -28502.1839 -22896.8587 299.3568 62.3104 95.1432 90566.0835 -10.8915 -11.8775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 95000 WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95100 166.389 -229.944 118.406 -229.944 257.974 -39.5539 118.406 -39.5539 41.2746 GPRESSURE: 95100 203.419 -205.618 121.303 -124.293 359.183 -243.29 76.208 92.1496 -26.7951 PRESSAVG: 95100 314.615 -26.3896 -139.206 -26.3896 -210.087 69.0921 -139.206 69.0921 -128.463 GPRESSAVG: 95100 317.686 -30.9093 -147.721 -28.3313 -212.408 57.7986 -142.032 83.4407 -130.395 ENERGY: 95100 51.3786 132.4468 324.2826 0.0000 -32191.5190 3194.5073 0.0000 0.0000 5532.4840 -22956.4198 298.6882 -28488.9038 -22945.9579 298.2815 155.2124 178.6023 91523.6121 -7.9786 -8.3723 PRESSURE: 95200 531.811 -120.266 17.524 -120.266 -48.186 -8.92131 17.524 -8.92131 226.134 GPRESSURE: 95200 502.411 -137.08 -79.4739 -1.94297 114.638 -136.85 117.584 189.668 175.735 PRESSAVG: 95200 69.2604 -58.4335 133.043 -58.4335 23.4509 333.785 133.043 333.785 -160.931 GPRESSAVG: 95200 77.256 -45.9237 144.228 -67.434 18.7924 334.287 136.184 336.027 -159.739 ENERGY: 95200 69.9235 144.3454 323.3614 0.0000 -32300.0458 3237.3191 0.0000 0.0000 5549.9952 -22975.1011 299.6336 -28525.0964 -22969.7896 299.0213 236.5864 264.2612 90896.8143 -22.7398 -21.2302 WRITING COORDINATES TO DCD FILE AT STEP 95250 PRESSURE: 95300 235.932 -49.6691 -254.447 -49.6691 -60.4118 55.5783 -254.447 55.5783 77.1343 GPRESSURE: 95300 231.999 -134.4 -230.767 20.551 48.5165 -52.8803 -115.599 109.078 43.2036 PRESSAVG: 95300 95.4324 -20.7724 -29.9535 -20.7724 -36.9698 138.506 -29.9535 138.506 -30.1245 GPRESSAVG: 95300 93.4815 -15.915 -24.3417 -19.2971 -37.6278 153.846 -30.9001 119.295 -26.4665 ENERGY: 95300 67.2453 133.6504 325.3989 0.0000 -32270.3518 3187.4540 0.0000 0.0000 5471.2210 -23085.3822 295.3807 -28556.6032 -23077.3542 297.4934 84.2182 107.9065 90844.8291 9.4460 9.7957 PRESSURE: 95400 -341.043 -127.62 322.744 -127.62 -6.3047 155.694 322.744 155.694 278.135 GPRESSURE: 95400 -385.063 -156.781 284.377 67.1943 13.8137 -36.9977 242.556 245.889 390.216 PRESSAVG: 95400 -62.7034 11.6736 -85.1538 11.6736 26.1841 148.634 -85.1538 148.634 63.7152 GPRESSAVG: 95400 -60.7053 -1.14737 -90.5358 6.39447 23.3859 140.29 -87.694 156.498 61.1254 ENERGY: 95400 66.3906 149.8096 322.0438 0.0000 -32149.7922 3114.1717 0.0000 0.0000 5379.5328 -23117.8437 290.4306 -28497.3765 -23112.4455 295.0122 -23.0710 6.3224 90800.5523 9.0653 7.9353 PRESSURE: 95500 -32.3958 -48.9964 11.1716 -48.9964 -378.391 102.078 11.1716 102.078 6.32844 GPRESSURE: 95500 16.1211 62.4891 -13.9042 -277.173 -422.048 70.0883 19.6949 168.948 64.1284 PRESSAVG: 95500 -9.87104 -73.8302 12.784 -73.8302 50.2737 56.9285 12.784 56.9285 66.5492 GPRESSAVG: 95500 -14.6534 -72.7922 7.61102 -62.4431 50.6894 61.0348 8.26813 57.847 69.4299 ENERGY: 95500 54.7374 144.8958 314.4775 0.0000 -32008.8290 3053.4164 0.0000 0.0000 5468.9771 -22972.3248 295.2596 -28441.3020 -22955.5276 298.1852 -134.8196 -113.9329 91110.2371 35.6506 35.1553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95600 447.774 82.9651 -203.007 82.9651 18.3036 204.769 -203.007 204.769 -135.171 GPRESSURE: 95600 542.188 160.062 -60.0277 108.977 10.8051 180.914 -389.104 2.78006 -119.085 PRESSAVG: 95600 68.5774 -99.7716 84.3338 -99.7716 -39.1338 98.5045 84.3338 98.5045 -104.342 GPRESSAVG: 95600 71.5316 -101.752 88.0205 -100.431 -47.1214 93.15 92.3257 105.635 -99.8597 ENERGY: 95600 60.3542 154.3904 316.2849 0.0000 -32140.4081 3152.1889 0.0000 0.0000 5558.7608 -22898.4289 300.1068 -28457.1897 -22884.4445 299.6008 110.3022 144.6360 90983.0321 -24.9661 -25.1498 PRESSURE: 95700 -241.405 6.71009 -28.825 6.71009 -528.604 108.503 -28.825 108.503 417.822 GPRESSURE: 95700 -39.2987 201.468 -1.19653 -8.5353 -512.8 191.151 36.0895 247.502 323.462 PRESSAVG: 95700 11.2655 -28.8498 54.7635 -28.8498 -192.396 -87.0321 54.7635 -87.0321 148.51 GPRESSAVG: 95700 13.1686 -34.3612 50.2453 -33.4075 -192.027 -69.204 57.0099 -98.6606 140.884 ENERGY: 95700 72.7321 129.6361 311.8486 0.0000 -32052.8197 3128.8047 0.0000 0.0000 5583.9963 -22825.8019 301.4692 -28409.7982 -22820.1480 300.4694 -117.3956 -76.2122 91151.1181 -10.8736 -12.6579 WRITING COORDINATES TO DCD FILE AT STEP 95750 PRESSURE: 95800 97.1254 -39.5595 266.486 -39.5595 31.1225 -218.839 266.486 -218.839 -301.024 GPRESSURE: 95800 34.4309 -205.671 158.692 29.4108 -56.6812 -227.579 339.053 -66.0325 -92.4157 PRESSAVG: 95800 -42.6589 167.921 65.4393 167.921 -239.465 152.043 65.4393 152.043 218.671 GPRESSAVG: 95800 -42.7712 170.876 81.0795 171.906 -238.24 149.378 58.5246 155.587 218.822 ENERGY: 95800 68.0932 148.5121 316.9207 0.0000 -31978.8749 3092.0283 0.0000 0.0000 5490.6874 -22862.6332 296.4317 -28353.3206 -22852.7256 301.1934 -57.5919 -38.2220 90974.9396 -21.1510 -20.7300 PRESSURE: 95900 376.138 39.7005 -84.4084 39.7005 -151.778 -46.6663 -84.4084 -46.6663 406.783 GPRESSURE: 95900 384.027 101.075 -186.958 -44.4807 -50.5688 -46.8095 -25.3164 -244.717 366.221 PRESSAVG: 95900 -50.7038 104.016 -205.37 104.016 -47.2352 43.9439 -205.37 43.9439 150.735 GPRESSAVG: 95900 -55.884 112.674 -216.096 100.218 -45.7997 31.3502 -201.849 52.2823 151.855 ENERGY: 95900 58.9282 141.6020 318.5340 0.0000 -32200.1971 3236.8956 0.0000 0.0000 5596.5251 -22847.7122 302.1456 -28444.2373 -22830.1508 300.4896 210.3808 233.2263 91434.0163 17.5986 16.7236 PRESSURE: 96000 225.133 -180.917 -52.0816 -180.917 -39.2818 -8.86724 -52.0816 -8.86724 573.328 GPRESSURE: 96000 240.272 -69.3456 1.87587 -146.503 16.2197 -144.276 -241.51 -10.3916 586.806 PRESSAVG: 96000 124.416 -90.3193 -215.019 -90.3193 -217.892 -62.3783 -215.019 -62.3783 182.257 GPRESSAVG: 96000 128.302 -92.687 -207.708 -87.897 -220.419 -52.3262 -215.61 -66.7946 179.858 TIMING: 96000 CPU: 18112.5, 0.212977/step Wall: 24363.1, 0.264227/step, 29.7256 hours remaining, 26.714279 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: 96000 51.5408 134.2558 315.9605 0.0000 -32168.2390 3229.8459 0.0000 0.0000 5545.8005 -22890.8355 299.4071 -28436.6360 -22878.7949 298.9098 253.0596 281.0993 91316.1000 29.5939 29.2472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 96000 WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96100 -254.768 -29.1055 -139.823 -29.1055 -511.231 -21.7163 -139.823 -21.7163 -359.363 GPRESSURE: 96100 -253.335 7.89604 -120.39 192.862 -564.143 127.013 -186.456 -77.636 -219.271 PRESSAVG: 96100 84.5993 -102.367 -47.5054 -102.367 -159.994 59.3054 -47.5054 59.3054 129.926 GPRESSAVG: 96100 81.736 -102.309 -47.5455 -100.253 -163.018 44.1144 -47.4966 63.6253 138.688 ENERGY: 96100 62.0296 142.9102 322.6029 0.0000 -31963.6546 3061.3948 0.0000 0.0000 5575.9764 -22798.7408 301.0363 -28374.7172 -22789.2578 299.1799 -375.1205 -345.5827 91664.9001 18.1772 19.1354 LDB: ============= START OF LOAD BALANCING ============== 24398.5 LDB: ============== END OF LOAD BALANCING =============== 24398.5 LDB: ============= START OF LOAD BALANCING ============== 24410.5 LDB: TIME 24410.5 LOAD: AVG 9.22555 MAX 11.7561 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.00608 LDB: TIME 24410.5 LOAD: AVG 9.22555 MAX 9.67467 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.00608 LDB: ============== END OF LOAD BALANCING =============== 24410.5 PRESSURE: 96200 163.191 222.218 149.332 222.218 210.802 291.04 149.332 291.04 696.798 GPRESSURE: 96200 240.074 194.345 166.623 66.0202 158.966 286.019 118.119 237.273 800.803 PRESSAVG: 96200 91.8883 68.6218 -119.913 68.6218 -137.223 -91.687 -119.913 -91.687 68.3261 GPRESSAVG: 96200 93.9865 73.4186 -118.989 52.5734 -134.479 -79.7791 -127.182 -103.035 61.1474 ENERGY: 96200 57.7360 133.7915 316.4646 0.0000 -32102.4268 3227.9893 0.0000 0.0000 5580.1119 -22786.3334 301.2595 -28366.4453 -22769.8885 301.7262 356.9300 399.9476 91212.5051 7.6639 6.8849 WRITING COORDINATES TO DCD FILE AT STEP 96250 PRESSURE: 96300 -771.669 13.1723 -76.4522 13.1723 207.817 53.454 -76.4522 53.454 240.055 GPRESSURE: 96300 -722.259 -36.4954 -148.514 -86.3394 132.192 69.3721 -153.787 170.555 355.248 PRESSAVG: 96300 -118.94 12.1654 117.346 12.1654 -122.427 -202.097 117.346 -202.097 114.298 GPRESSAVG: 96300 -117.636 27.7375 119.644 17.4067 -126.765 -207.192 112.102 -199.262 118.878 ENERGY: 96300 56.6147 135.7258 316.3759 0.0000 -32145.1255 3133.9079 0.0000 0.0000 5587.5091 -22914.9921 301.6589 -28502.5012 -22895.1902 300.4499 -107.9324 -78.2727 91086.5648 -42.3560 -41.8408 PRESSURE: 96400 135.879 -127.276 359.59 -127.276 -557.528 60.3596 359.59 60.3596 378.68 GPRESSURE: 96400 154.755 -171.812 404.613 -165.242 -411.483 14.2702 312.895 118.365 245.546 PRESSAVG: 96400 119.612 16.1858 241.571 16.1858 -137.587 -161.718 241.571 -161.718 1.44714 GPRESSAVG: 96400 114.217 10.8369 242.221 19.2259 -141.325 -156.641 250.628 -154.704 9.17531 ENERGY: 96400 66.7406 123.6387 322.2379 0.0000 -32274.8325 3169.3340 0.0000 0.0000 5613.7562 -22979.1250 303.0759 -28592.8812 -22963.0194 299.7977 -14.3229 -3.7274 90759.8366 -5.5091 -5.9778 PRESSURE: 96500 83.7232 -36.2256 -403.856 -36.2256 -122.858 430.031 -403.856 430.031 111.11 GPRESSURE: 96500 176.823 -55.3433 -358.295 93.1864 -168.815 294.444 -371.018 332.508 210.12 PRESSAVG: 96500 -88.5535 -20.1426 120.23 -20.1426 -67.0576 33.7279 120.23 33.7279 88.6762 GPRESSAVG: 96500 -85.9471 -24.5579 110.406 -23.2462 -62.0937 30.226 122.901 22.06 78.4488 ENERGY: 96500 66.9601 132.5853 319.8386 0.0000 -32196.9690 3162.7262 0.0000 0.0000 5578.8823 -22935.9766 301.1931 -28514.8589 -22922.9156 300.2254 23.9920 72.7090 90604.3785 -22.3117 -23.1973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96600 500.681 -37.6757 92.1675 -37.6757 -197.927 152.407 92.1675 152.407 -838.911 GPRESSURE: 96600 548.023 133.091 -0.218751 -154.503 -172.326 85.9849 -24.466 114.178 -855.468 PRESSAVG: 96600 -17.3029 29.1235 46.3382 29.1235 81.182 132.373 46.3382 132.373 -8.81579 GPRESSAVG: 96600 -15.519 23.9062 61.7937 41.8218 77.3744 136.157 39.221 131.844 -7.91603 ENERGY: 96600 57.8328 129.0954 325.7058 0.0000 -32007.1511 3050.7274 0.0000 0.0000 5510.7824 -22933.0073 297.5166 -28443.7897 -22918.9562 299.0089 -178.7189 -159.9237 91261.1119 18.3544 17.9798 PRESSURE: 96700 907.661 142.966 232.167 142.966 414.28 -1.82754 232.167 -1.82754 7.46445 GPRESSURE: 96700 1028.36 86.1286 303.613 331.676 488.022 7.11692 378.48 110.049 -45.901 PRESSAVG: 96700 147.363 21.5146 35.2293 21.5146 -137.927 152.556 35.2293 152.556 -83.266 GPRESSAVG: 96700 146.352 20.3564 29.7363 14.024 -132.859 150.22 40.718 159.384 -86.2749 ENERGY: 96700 60.1137 129.0677 321.7194 0.0000 -32227.2295 3269.6980 0.0000 0.0000 5523.2125 -22923.4182 298.1876 -28446.6307 -22910.9716 300.4844 443.1350 490.1591 90783.6122 -24.6099 -24.2607 WRITING COORDINATES TO DCD FILE AT STEP 96750 PRESSURE: 96800 -271.095 18.3364 280.528 18.3364 -340.075 -44.6987 280.528 -44.6987 235.096 GPRESSURE: 96800 -212.824 37.5753 301.116 -10.7347 -412.084 -106.415 340.379 -14.389 286.077 PRESSAVG: 96800 158.303 76.1581 98.9832 76.1581 -175.162 72.7459 98.9832 72.7459 -59.0598 GPRESSAVG: 96800 160.099 86.9342 103.916 82.5214 -183.25 63.7046 102.544 70.1003 -53.176 ENERGY: 96800 62.5637 128.9376 318.9759 0.0000 -32051.4268 3107.6466 0.0000 0.0000 5471.0479 -22962.2552 295.3714 -28433.3031 -22951.0733 298.7731 -125.3582 -112.9436 91371.1480 -25.3060 -25.4423 PRESSURE: 96900 443.718 234.269 440.199 234.269 552.867 -384.659 440.199 -384.659 38.815 GPRESSURE: 96900 436.368 172.441 386.978 230.791 515.001 -513.796 588.881 -434.592 167.021 PRESSAVG: 96900 110.943 198.803 182.703 198.803 -74.4885 -133.509 182.703 -133.509 -91.5521 GPRESSAVG: 96900 106.154 197.009 175.95 195.788 -65.9576 -129.154 186.946 -133.869 -92.6772 ENERGY: 96900 62.0588 139.3716 318.2227 0.0000 -32092.1869 3234.1225 0.0000 0.0000 5510.7177 -22827.6937 297.5131 -28338.4113 -22813.3772 299.3691 345.1334 372.7965 91731.0966 -18.3659 -17.4937 PRESSURE: 97000 1157.35 227.003 316.098 227.003 34.1331 27.2497 316.098 27.2497 -269.064 GPRESSURE: 97000 1012.12 326.672 290.762 138.75 175.5 36.1913 320.775 -4.03034 -137.921 PRESSAVG: 97000 187.84 -132.781 160.004 -132.781 -18.7601 33.2747 160.004 33.2747 -138.23 GPRESSAVG: 97000 188.484 -137.773 158.659 -129.269 -17.4762 33.5494 149.446 35.4757 -137.22 TIMING: 97000 CPU: 18309.1, 0.19662/step Wall: 24573.4, 0.210294/step, 23.5996 hours remaining, 24.430283 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: 97000 64.1123 119.7666 320.4939 0.0000 -32209.2015 3244.3299 0.0000 0.0000 5577.9332 -22882.5656 301.1419 -28460.4988 -22869.1773 300.0235 307.4731 349.9009 91098.7881 10.2830 11.2627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 97000 WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97100 546.131 -581.706 105.879 -581.706 -942.018 -182.971 105.879 -182.971 -232.359 GPRESSURE: 97100 543.9 -542.077 -57.2835 -579.068 -911.683 -462.695 180.271 -122.228 -188.263 PRESSAVG: 97100 48.7998 -143.347 181.814 -143.347 -105.179 -4.51002 181.814 -4.51002 5.27793 GPRESSAVG: 97100 46.2186 -135.894 185.798 -145.999 -105.597 -3.20368 181.171 -0.737583 6.44044 ENERGY: 97100 62.9455 128.7820 321.6754 0.0000 -32157.9271 3167.1561 0.0000 0.0000 5502.3535 -22975.0146 297.0615 -28477.3681 -22967.4603 296.4407 -209.4155 -185.3489 91664.3871 -17.0338 -17.6459 PRESSURE: 97200 118.823 -214.972 20.7746 -214.972 -38.6581 21.3309 20.7746 21.3309 430.476 GPRESSURE: 97200 226.329 -268.874 -208.273 -168.971 -65.634 -145.261 81.6697 -196.076 485.436 PRESSAVG: 97200 139.562 -138.577 45.7653 -138.577 -122.842 -41.3356 45.7653 -41.3356 -54.7544 GPRESSAVG: 97200 142.3 -148.464 41.7643 -129.703 -129.968 -36.8153 42.1568 -48.8145 -53.1797 ENERGY: 97200 55.6038 133.1041 326.7806 0.0000 -32193.3004 3193.4353 0.0000 0.0000 5528.1624 -22956.2140 298.4549 -28484.3765 -22945.6025 298.8842 170.2138 215.3770 90996.0874 -12.6783 -13.6160 WRITING COORDINATES TO DCD FILE AT STEP 97250 PRESSURE: 97300 -709.557 281.504 513.111 281.504 -161.157 23.7477 513.111 23.7477 -126.865 GPRESSURE: 97300 -636.599 202.866 458.787 199.965 -167.282 -2.51103 618.282 6.92573 -116.261 PRESSAVG: 97300 -31.6608 83.46 89.2532 83.46 8.00645 -124.447 89.2532 -124.447 -51.7567 GPRESSAVG: 97300 -24.0722 88.6206 90.5455 70.5399 6.57126 -132.814 89.5715 -121.376 -56.5985 ENERGY: 97300 65.0575 133.4621 322.1838 0.0000 -32068.8054 3097.0519 0.0000 0.0000 5516.2524 -22934.7977 297.8119 -28451.0501 -22917.6852 297.3312 -332.5261 -306.7138 91680.1377 -25.1370 -24.6998 PRESSURE: 97400 -419.689 7.83914 -26.8236 7.83914 -416.349 -177.684 -26.8236 -177.684 -282.216 GPRESSURE: 97400 -318.568 -162.419 68.1892 -73.9416 -465.494 -169.746 15.0421 -126.316 -301.224 PRESSAVG: 97400 171.364 61.7634 88.5558 61.7634 -210.354 -14.8104 88.5558 -14.8104 -101.929 GPRESSAVG: 97400 164.867 55.7035 86.6727 61.8092 -212.983 -8.10033 90.7751 -19.2988 -95.9365 ENERGY: 97400 56.1287 158.9595 321.7580 0.0000 -31793.5622 2961.2201 0.0000 0.0000 5548.0654 -22747.4306 299.5294 -28295.4960 -22734.9917 297.9296 -372.7512 -361.7622 92073.2422 -46.9731 -48.0176 PRESSURE: 97500 86.2612 105.728 -89.2804 105.728 854.741 184.683 -89.2804 184.683 119.598 GPRESSURE: 97500 80.9467 54.0738 -40.6346 110.57 878.8 142.49 -16.5005 127.603 224.159 PRESSAVG: 97500 10.4642 60.1497 -122.943 60.1497 26.8996 50.0787 -122.943 50.0787 -14.9965 GPRESSAVG: 97500 7.89317 66.7507 -125.056 59.1156 30.7278 54.5777 -120.24 37.9404 -16.2065 ENERGY: 97500 73.6658 135.9293 320.5196 0.0000 -32210.9425 3252.3171 0.0000 0.0000 5586.8430 -22841.6676 301.6229 -28428.5106 -22828.5583 301.9285 353.5336 394.6350 91010.8507 7.4558 7.4715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 WRITING COORDINATES TO DCD FILE AT STEP 97500 WRITING COORDINATES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97600 294.667 -239.002 -262.415 -239.002 105.03 -160.611 -262.415 -160.611 337.523 GPRESSURE: 97600 292.217 -218.093 -444.894 -94.5555 79.6328 -241.451 -177.93 -124.423 480.999 PRESSAVG: 97600 116.309 -54.5104 37.2803 -54.5104 -91.9076 -0.392399 37.2803 -0.392399 14.5496 GPRESSAVG: 97600 115.464 -54.5929 33.3915 -51.603 -94.8982 -4.96583 32.0514 13.2363 14.657 ENERGY: 97600 64.2676 128.2721 320.9608 0.0000 -32091.5114 3187.1072 0.0000 0.0000 5493.7633 -22897.1404 296.5977 -28390.9037 -22887.7863 302.0491 245.7397 284.2830 90609.6007 12.9838 11.7411 PRESSURE: 97700 -648.61 -68.2551 48.7382 -68.2551 -374.435 -435.693 48.7382 -435.693 -773.767 GPRESSURE: 97700 -553.567 -48.3813 123.856 -192.27 -508.316 -401.933 1.81067 -199 -680.447 PRESSAVG: 97700 294.773 -26.8847 -55.4066 -26.8847 -66.8102 -77.1598 -55.4066 -77.1598 -191.192 GPRESSAVG: 97700 291.368 -20.4766 -47.1567 -25.0843 -71.6415 -87.783 -50.693 -79.448 -183.785 ENERGY: 97700 71.8579 139.4498 320.1879 0.0000 -31903.0887 2953.2494 0.0000 0.0000 5565.8910 -22852.4528 300.4918 -28418.3438 -22843.7345 300.1564 -598.9374 -580.7767 91313.5486 12.2570 11.9807 WRITING COORDINATES TO DCD FILE AT STEP 97750 PRESSURE: 97800 -296.508 -284.17 54.0525 -284.17 187.902 -40.1248 54.0525 -40.1248 -1028.69 GPRESSURE: 97800 -293.963 -94.5756 -80.4763 -325.89 199.752 69.8739 16.7348 -160.725 -948.66 PRESSAVG: 97800 -43.4618 -77.9797 22.5747 -77.9797 195.306 -83.31 22.5747 -83.31 -147.534 GPRESSAVG: 97800 -39.575 -97.9513 17.8171 -71.9143 202.767 -74.3748 14.5768 -94.2839 -160.128 ENERGY: 97800 53.2896 166.8193 317.1357 0.0000 -31903.4632 2946.2686 0.0000 0.0000 5601.1985 -22818.7515 302.3980 -28419.9501 -22807.7822 302.9636 -379.0978 -347.6237 90696.4714 1.4366 1.0215 PRESSURE: 97900 -176.37 164.787 -90.0672 164.787 262.308 -145.115 -90.0672 -145.115 405.38 GPRESSURE: 97900 -44.6302 15.97 -210.075 352.265 218.37 102.012 53.0946 -118.169 388.384 PRESSAVG: 97900 -61.8764 -118.434 68.2028 -118.434 132.74 -144.774 68.2028 -144.774 -22.3801 GPRESSAVG: 97900 -66.5895 -115.983 71.0588 -121.284 128.602 -151.801 81.0884 -129.85 -12.517 ENERGY: 97900 50.3956 140.0779 310.2204 0.0000 -32096.0645 3140.4999 0.0000 0.0000 5638.9260 -22815.9447 304.4348 -28454.8707 -22805.5738 302.0937 163.7726 187.3746 90539.0257 16.1612 16.4985 PRESSURE: 98000 129.351 -164.566 -129.899 -164.566 -344.523 32.7762 -129.899 32.7762 -156.711 GPRESSURE: 98000 101.808 -205.138 -259.664 -118.539 -292.592 46.7146 -195.907 67.7363 -146.516 PRESSAVG: 98000 122.39 -11.3161 -191.483 -11.3161 8.25247 46.2559 -191.483 46.2559 -91.0743 GPRESSAVG: 98000 133.29 -2.26108 -188.968 -13.5779 7.56437 60.1081 -198.01 36.2103 -96.1412 TIMING: 98000 CPU: 18497.2, 0.18806/step Wall: 24767.6, 0.194146/step, 21.7335 hours remaining, 24.787064 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: 98000 63.9156 128.4787 320.2620 0.0000 -31990.3233 3051.9133 0.0000 0.0000 5571.3212 -22854.4326 300.7849 -28425.7537 -22841.3140 300.2646 -123.9610 -112.4334 90880.3750 13.1895 14.9043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 98000 WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98100 154.486 -255.032 100.032 -255.032 -506.269 -123.25 100.032 -123.25 28.9021 GPRESSURE: 98100 215.979 -274.705 106.762 -184.967 -464.124 -210.085 121.677 -143.294 45.6056 PRESSAVG: 98100 -34.8661 37.0387 -42.7726 37.0387 -1.03215 -24.727 -42.7726 -24.727 94.045 GPRESSAVG: 98100 -33.2076 29.9676 -51.678 37.4562 -3.1397 -32.738 -29.007 -31.9566 93.1906 ENERGY: 98100 66.5571 125.5492 323.1368 0.0000 -31978.9721 3100.6082 0.0000 0.0000 5608.8866 -22754.2342 302.8130 -28363.1208 -22739.3158 301.4698 -107.6267 -67.5133 90994.7808 19.3823 18.9478 LDB: ============= START OF LOAD BALANCING ============== 24797.7 LDB: ============== END OF LOAD BALANCING =============== 24797.7 LDB: ============= START OF LOAD BALANCING ============== 24807.7 LDB: TIME 24807.7 LOAD: AVG 9.20009 MAX 9.65324 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.99182 LDB: TIME 24807.7 LOAD: AVG 9.20009 MAX 9.65324 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.99182 LDB: ============== END OF LOAD BALANCING =============== 24807.7 PRESSURE: 98200 512.412 70.7956 319.665 70.7956 1080.53 160.708 319.665 160.708 371.593 GPRESSURE: 98200 462.694 -174.77 296.571 251.12 1079.96 -89.3281 319.185 222.544 495.53 PRESSAVG: 98200 -66.2369 -35.4687 -94.0649 -35.4687 24.1455 53.6957 -94.0649 53.6957 -14.6013 GPRESSAVG: 98200 -71.6024 -28.7146 -86.7578 -31.5173 30.3647 55.9983 -102.698 62.7329 -19.5491 ENERGY: 98200 59.3159 114.6171 327.8249 0.0000 -32066.1313 3239.5933 0.0000 0.0000 5531.3464 -22793.4337 298.6268 -28324.7801 -22786.4821 301.0675 654.8435 679.3939 89982.0949 -18.8976 -20.2622 WRITING COORDINATES TO DCD FILE AT STEP 98250 PRESSURE: 98300 -195.039 203.776 -146.364 203.776 -172.79 222.811 -146.364 222.811 -61.0598 GPRESSURE: 98300 -174.327 238.397 -121.853 137.696 -108.26 47.4391 -194.145 382.381 -57.1097 PRESSAVG: 98300 88.7149 57.3753 -160.505 57.3753 -11.3006 -83.5482 -160.505 -83.5482 -17.1319 GPRESSAVG: 98300 94.373 58.7678 -167.953 57.8669 -14.3984 -88.3061 -165.38 -76.5446 -17.1871 ENERGY: 98300 63.2023 137.3104 324.8905 0.0000 -32099.6296 3083.5406 0.0000 0.0000 5669.3896 -22821.2962 306.0795 -28490.6857 -22809.7151 300.4267 -142.9629 -113.2321 90556.6637 20.0941 20.9292 PRESSURE: 98400 93.895 -2.57455 66.0883 -2.57455 485.404 126.84 66.0883 126.84 930.564 GPRESSURE: 98400 85.2948 -147.581 3.71658 60.7798 558.522 61.6063 -9.09696 151.445 998.424 PRESSAVG: 98400 9.94305 -38.5829 101.95 -38.5829 -132.127 -97.8367 101.95 -97.8367 145.521 GPRESSAVG: 98400 4.42346 -43.6178 99.047 -52.1614 -130.632 -94.62 104.879 -90.4316 150.895 ENERGY: 98400 65.5903 138.2651 314.3101 0.0000 -32129.7766 3250.8658 0.0000 0.0000 5521.2136 -22839.5317 298.0797 -28360.7453 -22831.9558 300.5082 503.2874 547.4134 90113.4198 7.7790 8.2289 PRESSURE: 98500 21.1692 -19.1045 189.751 -19.1045 280.199 2.47214 189.751 2.47214 733.133 GPRESSURE: 98500 137.778 110.427 97.8867 -71.3905 347.634 73.8198 40.9483 88.1698 677.287 PRESSAVG: 98500 14.2443 135.84 15.4265 135.84 10.0234 49.7536 15.4265 49.7536 -21.7837 GPRESSAVG: 98500 9.927 136.9 15.1511 148.368 8.11109 57.3602 12.1332 32.8701 -20.8152 ENERGY: 98500 55.9616 132.2222 319.3751 0.0000 -32042.5965 3122.6041 0.0000 0.0000 5586.6711 -22825.7624 301.6136 -28412.4335 -22814.9415 299.9001 344.8340 387.5662 90038.1816 0.8280 -0.9257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98600 60.2049 419.881 413.151 419.881 -861.243 59.5491 413.151 59.5491 -209.36 GPRESSURE: 98600 90.7877 437.322 327.56 351.905 -881.478 -87.3839 461.862 2.02774 -58.0399 PRESSAVG: 98600 143.808 9.01403 209.861 9.01403 -151.016 21.9802 209.861 21.9802 102.477 GPRESSAVG: 98600 144.016 12.0218 208.629 5.93791 -149.478 21.0413 210.181 30.5937 99.9893 ENERGY: 98600 66.1816 146.7109 319.2246 0.0000 -31931.5863 3037.0978 0.0000 0.0000 5563.9983 -22798.3732 300.3896 -28362.3715 -22783.5109 300.7579 -336.7991 -282.9100 91110.5696 31.7562 31.5092 PRESSURE: 98700 -295.955 -235.754 146.512 -235.754 -166.855 -98.5223 146.512 -98.5223 71.5305 GPRESSURE: 98700 -215.092 -88.8975 244.302 -237.185 -111.164 -151.766 55.901 -211.28 15.8188 PRESSAVG: 98700 -36.7046 -104.306 -7.25186 -104.306 -49.8515 -69.846 -7.25186 -69.846 63.1948 GPRESSAVG: 98700 -28.0279 -111.333 6.64058 -99.6442 -51.2154 -66.1352 -17.2345 -80.959 55.7793 ENERGY: 98700 59.2029 141.6974 315.5269 0.0000 -31951.9200 3033.5852 0.0000 0.0000 5648.9162 -22752.9915 304.9741 -28401.9077 -22735.2918 301.6382 -130.4266 -103.4792 90530.2653 -7.7871 -7.8213 WRITING COORDINATES TO DCD FILE AT STEP 98750 PRESSURE: 98800 363.387 244.803 450.249 244.803 113.179 130.619 450.249 130.619 -326.827 GPRESSURE: 98800 486.035 425.259 267.286 159.533 126.672 147.619 600.048 9.77841 -330.166 PRESSAVG: 98800 53.7175 -86.6081 89.9869 -86.6081 -37.8197 -99.4053 89.9869 -99.4053 23.4337 GPRESSAVG: 98800 48.305 -80.2502 67.949 -93.9254 -37.5931 -109.65 103.435 -94.2992 24.7817 ENERGY: 98800 58.7562 113.3226 317.5328 0.0000 -32025.1838 3149.0290 0.0000 0.0000 5540.7047 -22845.8385 299.1320 -28386.5432 -22834.4543 302.5822 49.9130 94.1805 91047.8390 13.1105 11.8312 PRESSURE: 98900 112.265 -136.743 -110.766 -136.743 64.9165 -87.0604 -110.766 -87.0604 -160.309 GPRESSURE: 98900 77.2779 -181.81 14.1338 48.927 176.005 -98.1922 -31.9294 -283.635 -129.109 PRESSAVG: 98900 111.828 96.2099 138.282 96.2099 -165.471 -133.764 138.282 -133.764 83.1765 GPRESSAVG: 98900 119.137 94.2942 142.378 98.7178 -167.625 -130.98 134.79 -124.584 79.7936 ENERGY: 98900 58.6118 132.3238 315.8982 0.0000 -32059.9464 3133.3603 0.0000 0.0000 5583.4877 -22836.2646 301.4418 -28419.7523 -22828.1460 299.7002 5.6243 41.3912 90793.2280 9.8448 10.4352 PRESSURE: 99000 -165.932 -97.5322 392.599 -97.5322 128.96 -25.1 392.599 -25.1 -68.9395 GPRESSURE: 99000 -32.8196 -73.854 502.764 55.3159 144.595 10.53 229.377 41.9273 -87.9375 PRESSAVG: 99000 60.8781 27.9414 11.9363 27.9414 38.6615 -29.7286 11.9363 -29.7286 -139.222 GPRESSAVG: 99000 59.6433 33.0648 25.5371 31.2137 39.3194 -25.2882 0.305319 -38.5473 -135.847 TIMING: 99000 CPU: 18683.4, 0.18626/step Wall: 24960.4, 0.192824/step, 21.532 hours remaining, 24.217392 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: 99000 60.3236 139.8097 319.7886 0.0000 -32043.3533 3103.9801 0.0000 0.0000 5530.0607 -22889.3906 298.5574 -28419.4513 -22876.4692 300.1068 -35.3039 7.9460 90960.8617 -13.2276 -12.2947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 99000 WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99100 234.167 470.279 145.691 470.279 181.466 -75.8029 145.691 -75.8029 -101.198 GPRESSURE: 99100 373.152 318.875 136.565 436.753 119.256 -17.6168 171.821 10.1235 -20.4181 PRESSAVG: 99100 91.1949 -18.6446 144.621 -18.6446 -193.008 -16.2328 144.621 -16.2328 31.4108 GPRESSAVG: 99100 91.2133 -18.2475 128.317 -25.1034 -195.114 -31.1624 152.682 -8.9416 32.1186 ENERGY: 99100 69.8147 144.8821 317.4771 0.0000 -32061.0573 3144.6589 0.0000 0.0000 5654.9455 -22729.2789 305.2996 -28384.2244 -22714.9065 299.3795 104.8118 157.3302 90866.5700 -23.4673 -23.9273 PRESSURE: 99200 -85.7561 239.607 352.309 239.607 -392.507 18.2291 352.309 18.2291 -236.93 GPRESSURE: 99200 -76.0794 311.667 188.334 207.932 -316.638 -30.3687 561.641 -159.301 -259.56 PRESSAVG: 99200 244.385 24.5467 136.475 24.5467 -157.26 -85.9825 136.475 -85.9825 -104.309 GPRESSAVG: 99200 245.867 24.3117 149.939 26.0151 -161.045 -85.2081 133.064 -85.6834 -102.928 ENERGY: 99200 58.5311 138.0493 314.3893 0.0000 -31973.2776 3067.8643 0.0000 0.0000 5591.5492 -22802.8943 301.8770 -28394.4435 -22789.1731 303.1905 -238.3979 -217.4256 91257.9149 -5.7281 -6.0352 WRITING COORDINATES TO DCD FILE AT STEP 99250 PRESSURE: 99300 -263.144 -194.681 -272.272 -194.681 -33.2388 -146.463 -272.272 -146.463 -331.423 GPRESSURE: 99300 -105.506 -157.881 -171.471 -133.374 -127.506 28.6026 -255.833 -229.268 -325.936 PRESSAVG: 99300 7.92037 102.218 -25.3403 102.218 -83.0852 40.3473 -25.3403 40.3473 51.7074 GPRESSAVG: 99300 -0.979669 102.409 -26.5558 106.316 -77.8914 44.429 -18.208 39.1579 52.3407 ENERGY: 99300 59.8313 147.4254 315.5028 0.0000 -32043.1669 3092.4232 0.0000 0.0000 5593.5124 -22834.4719 301.9830 -28427.9842 -22822.9256 301.8246 -209.2687 -186.3161 91414.9030 -7.8192 -8.8435 PRESSURE: 99400 -328.004 -179.388 105.682 -179.388 -559.798 209.48 105.682 209.48 -111.221 GPRESSURE: 99400 -344.73 -389.864 38.5447 -159.321 -532.994 84.8781 329.204 542.635 -0.444594 PRESSAVG: 99400 115.777 27.4262 208.578 27.4262 -25.5833 31.8914 208.578 31.8914 -33.8377 GPRESSAVG: 99400 123.943 20.9047 211.601 19.6581 -28.4752 36.5781 201.142 32.7305 -35.5555 ENERGY: 99400 55.6211 138.8076 320.8652 0.0000 -31855.3205 3011.6155 0.0000 0.0000 5564.3666 -22764.0445 300.4095 -28328.4111 -22756.9238 301.6569 -333.0074 -292.7228 91987.6976 18.7854 19.9708 PRESSURE: 99500 -159.807 -116.028 -122.298 -116.028 -270.831 16.8165 -122.298 16.8165 -343.986 GPRESSURE: 99500 -176.05 20.7358 -134.462 -117.537 -232.997 92.3934 -104.355 -96.0841 -243.682 PRESSAVG: 99500 -55.0672 -64.2459 -47.3202 -64.2459 -70.1997 103.59 -47.3202 103.59 57.7837 GPRESSAVG: 99500 -57.0498 -62.2883 -57.0337 -49.7532 -62.2425 111.552 -39.4262 90.6377 52.0545 ENERGY: 99500 72.4888 142.5028 318.5545 0.0000 -32006.4808 3110.4977 0.0000 0.0000 5589.8107 -22772.6263 301.7831 -28362.4370 -22757.0785 302.3577 -258.2080 -217.5759 91881.1045 -22.4944 -22.4126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99600 -307.655 269.715 191.426 269.715 -230.869 22.5218 191.426 22.5218 -170.702 GPRESSURE: 99600 -314.147 308.695 324.01 280.385 -64.9147 193.219 214.853 2.34512 -257.741 PRESSAVG: 99600 59.7028 40.0602 -50.0137 40.0602 42.1437 -91.7422 -50.0137 -91.7422 -39.2663 GPRESSAVG: 99600 55.826 36.1817 -48.2748 35.3514 39.5431 -95.4498 -52.8169 -96.7445 -33.231 ENERGY: 99600 60.1188 150.4143 315.4985 0.0000 -31982.0114 3102.1126 0.0000 0.0000 5584.3955 -22769.4717 301.4908 -28353.8672 -22759.8712 302.5094 -236.4085 -212.2674 91889.0846 20.8601 20.7127 PRESSURE: 99700 -162.272 -180.589 143.178 -180.589 -175.05 316.682 143.178 316.682 -250.481 GPRESSURE: 99700 -34.2928 -287.66 128.82 -3.80754 -221.383 308.972 176.416 215.269 -252.702 PRESSAVG: 99700 -85.8693 141.934 -61.942 141.934 152.384 -114.264 -61.942 -114.264 -20.2274 GPRESSAVG: 99700 -79.4971 143.921 -54.6462 140.394 151.481 -113.906 -59.5123 -95.8228 -21.3997 ENERGY: 99700 61.6593 130.3218 323.6610 0.0000 -31900.8227 3068.1982 0.0000 0.0000 5539.1676 -22777.8148 299.0490 -28316.9823 -22757.7465 301.5826 -195.9341 -169.4593 91975.5996 15.4290 16.8615 WRITING COORDINATES TO DCD FILE AT STEP 99750 PRESSURE: 99800 -242.861 169.027 13.0433 169.027 -135.745 48.2818 13.0433 48.2818 170.347 GPRESSURE: 99800 -177.661 71.0908 93.3748 431.812 -215.274 -29.4633 -94.357 427.98 299.849 PRESSAVG: 99800 142.044 52.3004 147.489 52.3004 -10.8825 41.8274 147.489 41.8274 -75.7142 GPRESSAVG: 99800 138.846 56.8135 143.782 50.9371 -14.5971 42.656 143.001 44.687 -66.3691 ENERGY: 99800 59.0252 143.8356 321.8261 0.0000 -31986.7494 3103.7020 0.0000 0.0000 5561.6195 -22796.7409 300.2612 -28358.3605 -22790.9418 301.0636 -69.4196 -31.0286 92008.3105 18.4825 19.2934 PRESSURE: 99900 -94.6659 -32.0573 -303.431 -32.0573 180.553 -402.314 -303.431 -402.314 251.936 GPRESSURE: 99900 21.5867 53.7487 -208.889 -168.464 203.822 -607.432 -304.033 -365.953 176.313 PRESSAVG: 99900 -77.2373 -3.96869 -106.204 -3.96869 -30.0327 -1.04909 -106.204 -1.04909 170.125 GPRESSAVG: 99900 -76.6864 -9.9895 -100.518 0.187945 -25.2484 1.85334 -91.6434 -23.2726 159.998 ENERGY: 99900 56.6506 160.1156 318.0630 0.0000 -31968.4629 3168.5021 0.0000 0.0000 5554.5234 -22710.6082 299.8781 -28265.1316 -22702.6852 301.2044 112.6079 133.9074 91864.7223 20.9517 19.3545 PRESSURE: 100000 -339.82 -44.0925 -20.1138 -44.0925 -463.899 -486.698 -20.1138 -486.698 -257.612 GPRESSURE: 100000 -227.853 98.1475 -243.906 -59.517 -501.327 -385.39 -8.6945 -490.658 -274.933 PRESSAVG: 100000 -52.9271 -3.4028 67.893 -3.4028 18.0575 32.5531 67.893 32.5531 43.6474 GPRESSAVG: 100000 -50.2613 -13.2079 65.1625 11.3384 16.4132 26.8714 53.4691 40.342 46.2678 TIMING: 100000 CPU: 18881.1, 0.19762/step Wall: 25283.2, 0.322817/step, 35.9583 hours remaining, 24.804825 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: 100000 67.8370 138.8253 314.3072 0.0000 -31880.0765 2986.3409 0.0000 0.0000 5544.7484 -22828.0179 299.3503 -28372.7662 -22821.0454 302.8720 -353.7769 -334.7043 90892.8883 2.9259 4.1399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 100000 WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100100 -153.729 -93.1352 -268.42 -93.1352 -301.366 -7.64949 -268.42 -7.64949 -131.574 GPRESSURE: 100100 -265.256 -151.515 -307.641 -214.594 -313.616 -237.915 -113.801 191.657 62.7003 PRESSAVG: 100100 -25.289 30.1055 8.93105 30.1055 -73.5481 122.936 8.93105 122.936 -9.77462 GPRESSAVG: 100100 -25.6896 44.9538 3.97049 6.74005 -77.1433 126.784 18.1422 125.283 -7.18974 ENERGY: 100100 66.3035 144.5668 314.3754 0.0000 -31931.0229 3055.5493 0.0000 0.0000 5585.4535 -22764.7744 301.5479 -28350.2279 -22754.0335 302.4575 -195.5560 -172.0574 90947.3704 -36.2039 -36.6742 LDB: ============= START OF LOAD BALANCING ============== 25349.9 LDB: ============== END OF LOAD BALANCING =============== 25349.9 LDB: ============= START OF LOAD BALANCING ============== 25360.6 LDB: TIME 25360.6 LOAD: AVG 9.73152 MAX 10.4296 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.28959 LDB: TIME 25360.6 LOAD: AVG 9.73152 MAX 10.2146 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.28959 LDB: ============== END OF LOAD BALANCING =============== 25360.6 PRESSURE: 100200 -242.127 -66.3357 -18.6696 -66.3357 -84.0512 -347.058 -18.6696 -347.058 117.653 GPRESSURE: 100200 -154.79 -153.234 -31.685 25.7166 -3.62414 -306.522 -22.9029 -391.518 68.2218 PRESSAVG: 100200 34.6268 58.6887 22.736 58.6887 -115.063 49.312 22.736 49.312 89.9935 GPRESSAVG: 100200 23.4462 55.4088 21.3257 59.3033 -109.619 46.4379 17.5843 55.321 92.8747 ENERGY: 100200 56.7727 148.3923 316.1240 0.0000 -31981.1752 3101.4091 0.0000 0.0000 5553.0329 -22805.4442 299.7976 -28358.4771 -22784.6267 300.1701 -69.5085 -30.0643 91322.5382 3.1857 2.2341 WRITING COORDINATES TO DCD FILE AT STEP 100250 PRESSURE: 100300 50.1444 -27.3171 174.155 -27.3171 -126.531 -254.331 174.155 -254.331 55.5073 GPRESSURE: 100300 139.388 56.1107 205.616 127.618 3.17059 -263.049 290.579 -295.545 -65.157 PRESSAVG: 100300 -86.1106 -141.926 -2.15668 -141.926 -226.023 -100.29 -2.15668 -100.29 194.343 GPRESSAVG: 100300 -78.3168 -135.474 0.906806 -136.441 -233.24 -103.697 -9.05373 -103.203 196.112 ENERGY: 100300 70.1401 149.2478 317.4770 0.0000 -32011.4662 3102.1612 0.0000 0.0000 5575.4419 -22796.9981 301.0074 -28372.4400 -22782.0223 300.8004 -6.9598 25.8005 90920.7353 -39.2635 -38.4817 PRESSURE: 100400 -269.255 -177.194 110.806 -177.194 -173.997 55.6111 110.806 55.6111 -310.71 GPRESSURE: 100400 -139.793 -255.667 124.033 -150.053 -213.489 -48.0235 337.417 -9.20638 -311.102 PRESSAVG: 100400 -64.3918 -75.4629 -49.6705 -75.4629 18.0545 -96.458 -49.6705 -96.458 60.664 GPRESSAVG: 100400 -58.6481 -82.7907 -45.5122 -80.0546 19.4725 -86.131 -45.5775 -96.0494 57.5108 ENERGY: 100400 64.2153 157.3712 320.2536 0.0000 -31910.6538 3056.0783 0.0000 0.0000 5620.3760 -22692.3594 303.4333 -28312.7354 -22683.5837 302.7716 -251.3209 -221.4612 91541.6680 4.7756 6.1117 PRESSURE: 100500 -771.087 30.9524 -193.87 30.9524 -771.014 90.2417 -193.87 90.2417 -295.776 GPRESSURE: 100500 -755.819 42.2469 -48.1503 -35.1838 -750.091 91.2971 -219.89 36.4778 -270.833 PRESSAVG: 100500 47.5094 -85.0761 -20.6644 -85.0761 -47.9856 -79.7731 -20.6644 -79.7731 -71.4348 GPRESSAVG: 100500 43.4806 -89.197 -20.2932 -73.8856 -44.313 -90.0253 -25.9275 -77.782 -69.8513 ENERGY: 100500 74.3373 167.9171 314.0292 0.0000 -31886.5982 3008.8773 0.0000 0.0000 5595.8373 -22725.6001 302.1085 -28321.4374 -22717.9345 301.5301 -612.6256 -592.2477 92105.2154 -23.9703 -23.5612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100500 WRITING COORDINATES TO DCD FILE AT STEP 100500 WRITING COORDINATES TO RESTART FILE AT STEP 100500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100600 -414.477 318.79 -278.542 318.79 -794.041 69.5516 -278.542 69.5516 -740.859 GPRESSURE: 100600 -347.32 329.512 -365.421 306.644 -828.007 -113.115 -509.759 113.247 -694.096 PRESSAVG: 100600 225.399 2.72335 74.7252 2.72335 -46.1723 -31.5696 74.7252 -31.5696 -178.029 GPRESSAVG: 100600 221.238 6.97148 78.2668 -17.1168 -42.9508 -29.0124 78.7312 -26.1111 -175.259 ENERGY: 100600 64.1611 138.5756 313.0979 0.0000 -31692.1890 2843.3004 0.0000 0.0000 5587.2060 -22745.8481 301.6425 -28333.0541 -22732.5048 302.0347 -649.7924 -623.1411 91344.1140 0.3993 1.0096 PRESSURE: 100700 318.136 20.879 -284.201 20.879 -115.381 -6.27054 -284.201 -6.27054 -35.5742 GPRESSURE: 100700 445.247 -99.0298 -247.983 35.6834 -117.979 71.2918 -222.593 -68.3675 -37.5079 PRESSAVG: 100700 75.4463 61.4298 12.1042 61.4298 -39.1698 47.4642 12.1042 47.4642 -0.386788 GPRESSAVG: 100700 77.0563 68.4248 4.87465 78.3557 -45.6476 44.8224 16.9733 47.0173 4.71018 ENERGY: 100700 62.2008 149.9992 310.3781 0.0000 -31942.0594 3071.3948 0.0000 0.0000 5502.6920 -22845.3945 297.0798 -28348.0865 -22833.2938 300.0070 55.7268 96.5870 90483.5675 11.9632 12.0396 WRITING COORDINATES TO DCD FILE AT STEP 100750 PRESSURE: 100800 -356.688 -86.0819 271.185 -86.0819 153.665 324.881 271.185 324.881 -147.898 GPRESSURE: 100800 -265.086 -147.554 442.362 -30.1081 126.649 539.109 252.551 89.3939 -108.678 PRESSAVG: 100800 166.557 104.977 74.1633 104.977 -111.79 36.4842 74.1633 36.4842 -75.5986 GPRESSAVG: 100800 168.733 104.82 69.799 91.7067 -106.397 43.6707 77.3399 35.4507 -79.6478 ENERGY: 100800 64.9145 156.4654 311.5120 0.0000 -31925.4164 3094.7962 0.0000 0.0000 5473.9505 -22823.7778 295.5281 -28297.7283 -22808.9754 299.1116 -116.9739 -82.3716 91383.7577 -6.9439 -5.7707 PRESSURE: 100900 188.161 89.1543 -57.5234 89.1543 274.251 -471.581 -57.5234 -471.581 -443.699 GPRESSURE: 100900 316.327 -74.2543 -52.3691 -3.36032 172.914 -651.917 3.23645 -420.401 -326.896 PRESSAVG: 100900 10.0821 -5.15099 -84.2325 -5.15099 -11.314 -29.7904 -84.2325 -29.7904 -101.678 GPRESSAVG: 100900 1.0333 -15.9017 -83.4507 9.31904 -5.75994 -32.4591 -90.4487 -33.111 -95.4232 ENERGY: 100900 81.0103 121.1781 309.0273 0.0000 -31971.4281 3145.1546 0.0000 0.0000 5552.4745 -22762.5833 299.7674 -28315.0578 -22746.8797 297.0981 6.2377 54.1151 91037.4022 -34.3034 -33.3833 PRESSURE: 101000 404.06 80.9575 -5.13263 80.9575 -161.023 6.59971 -5.13263 6.59971 -36.6522 GPRESSURE: 101000 498.623 121.69 371.994 27.5703 -120.08 239.433 54.5953 -157.9 -109.587 PRESSAVG: 101000 84.8188 -103.532 71.6815 -103.532 -61.4506 -105.474 71.6815 -105.474 -19.6264 GPRESSAVG: 101000 88.2028 -88.2868 76.1861 -109.871 -60.5164 -108.918 83.6368 -113.13 -25.9465 TIMING: 101000 CPU: 19077.8, 0.196776/step Wall: 25620.5, 0.337299/step, 37.4777 hours remaining, 24.336288 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: 101000 57.1219 126.4448 312.6211 0.0000 -31912.9066 3080.8844 0.0000 0.0000 5605.7587 -22730.0757 302.6441 -28335.8344 -22720.1774 300.8822 68.7948 89.6521 90943.0008 1.2472 0.5800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE AT STEP 101000 WRITING COORDINATES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 101000 WRITING VELOCITIES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101100 -8.15228 -457.399 357.164 -457.399 113.271 -230.963 357.164 -230.963 -471.897 GPRESSURE: 101100 -8.23264 -665.3 235.95 -135.667 116.369 -157.611 379.229 -290.307 -377.68 PRESSAVG: 101100 45.9071 72.6822 79.4389 72.6822 85.3386 57.8425 79.4389 57.8425 -282.012 GPRESSAVG: 101100 48.2867 66.153 68.0814 72.287 85.1312 62.6018 72.9175 62.8266 -285.334 ENERGY: 101100 61.2157 131.1241 312.4042 0.0000 -31989.7011 3099.9124 0.0000 0.0000 5605.6814 -22779.3634 302.6400 -28385.0448 -22766.7238 302.4490 -122.2594 -89.8478 91301.9417 -50.2554 -50.6387 PRESSURE: 101200 -305.447 105.822 204.61 105.822 251.436 -202.17 204.61 -202.17 -447.689 GPRESSURE: 101200 -235.773 165.534 320.096 -104.992 239.996 -428.321 31.9468 -137.953 -435.266 PRESSAVG: 101200 -45.2558 -7.18821 -32.1586 -7.18821 83.7527 35.6592 -32.1586 35.6592 -120.716 GPRESSAVG: 101200 -41.2732 -6.3979 -13.6289 -17.8682 81.3946 42.2109 -37.5674 32.7637 -121.886 ENERGY: 101200 68.5650 127.4912 319.6812 0.0000 -31996.8115 3094.4508 0.0000 0.0000 5570.7093 -22815.9141 300.7519 -28386.6234 -22803.4275 299.0615 -167.2334 -143.6811 91021.1437 -27.4062 -27.2548 WRITING COORDINATES TO DCD FILE AT STEP 101250 PRESSURE: 101300 -166.097 -133.066 -76.0856 -133.066 -28.4151 -86.8008 -76.0856 -86.8008 -165.21 GPRESSURE: 101300 -251.202 -126.517 -164.11 -159.963 -12.1681 -34.2366 121.803 -21.3033 -3.37686 PRESSAVG: 101300 -57.2437 43.3935 115.442 43.3935 60.2288 89.0361 115.442 89.0361 69.2529 GPRESSAVG: 101300 -63.1045 42.4697 114.012 53.8713 60.9371 82.4628 112.174 97.0493 75.7252 ENERGY: 101300 56.7932 138.2298 319.6265 0.0000 -31928.6916 3068.3401 0.0000 0.0000 5491.2071 -22854.4949 296.4597 -28345.7019 -22843.6677 300.9143 -119.9074 -88.9158 91205.4460 24.0793 24.5193 PRESSURE: 101400 -135.111 110.736 41.5113 110.736 -535.791 177.729 41.5113 177.729 -104.697 GPRESSURE: 101400 -100.664 10.5513 228.015 196.684 -489.814 89.146 -35.1401 195.455 -158.357 PRESSAVG: 101400 18.3695 -3.80951 22.9778 -3.80951 -233.445 -46.7723 22.9778 -46.7723 176.522 GPRESSAVG: 101400 23.865 -2.3524 14.4106 7.57644 -235.007 -46.0871 32.5696 -50.7328 172.956 ENERGY: 101400 58.1994 158.1155 316.5939 0.0000 -31990.4371 3072.5904 0.0000 0.0000 5485.0858 -22899.8521 296.1293 -28384.9379 -22891.3161 298.9975 -258.5331 -249.6118 91631.0905 -12.8514 -12.7286 PRESSURE: 101500 538.113 204.674 -232.122 204.674 191.992 -205.025 -232.122 -205.025 404.625 GPRESSURE: 101500 624.827 322.194 -67.7664 91.1999 94.5047 -282.885 -467.375 -70.23 449.393 PRESSAVG: 101500 -52.5247 123.083 -53.4621 123.083 -90.4408 105.725 -53.4621 105.725 141.62 GPRESSAVG: 101500 -53.6693 127.478 -52.6891 103.758 -92.7644 103.888 -57.8591 102.692 144.552 ENERGY: 101500 56.8697 149.3615 316.2752 0.0000 -32146.2268 3226.0478 0.0000 0.0000 5461.8184 -22935.8542 294.8731 -28397.6726 -22926.1181 297.1560 378.2435 389.5747 91114.6305 -0.4486 -0.6271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101500 WRITING COORDINATES TO DCD FILE AT STEP 101500 WRITING COORDINATES TO RESTART FILE AT STEP 101500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 101500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101600 283.161 -301.001 74.6737 -301.001 87.7353 159.92 74.6737 159.92 -342.588 GPRESSURE: 101600 395.078 -89.4841 -53.8316 -226.378 185.905 104.967 139.294 156.837 -490.51 PRESSAVG: 101600 62.6501 -85.2166 -230.617 -85.2166 -80.6725 68.5351 -230.617 68.5351 108.495 GPRESSAVG: 101600 59.6891 -81.2194 -224.042 -81.2866 -78.9218 66.6742 -228.797 63.6779 111.078 ENERGY: 101600 59.9890 145.9268 313.3087 0.0000 -32243.3392 3169.7537 0.0000 0.0000 5628.1387 -22926.2223 303.8524 -28554.3609 -22905.5580 300.1147 9.4360 30.1580 90971.1803 30.1575 30.6151 PRESSURE: 101700 252.597 -105.674 42.0193 -105.674 -1098.28 93.0808 42.0193 93.0808 144.548 GPRESSURE: 101700 355.555 -17.6354 45.2869 -107.335 -1148.02 212.998 -35.8068 -149.793 211.664 PRESSAVG: 101700 16.0138 38.1709 -44.9092 38.1709 -38.4538 -49.0382 -44.9092 -49.0382 83.4504 GPRESSAVG: 101700 22.2914 29.9375 -50.4526 46.2244 -42.5851 -48.8429 -39.2271 -44.0272 77.0195 ENERGY: 101700 56.8290 135.6323 313.8387 0.0000 -32030.6720 3079.1422 0.0000 0.0000 5539.0694 -22906.1604 299.0437 -28445.2298 -22896.5321 300.1354 -233.7128 -193.6015 91588.7592 20.3368 18.9086 WRITING COORDINATES TO DCD FILE AT STEP 101750 PRESSURE: 101800 -288.68 -82.916 -318.623 -82.916 -475.113 -211.862 -318.623 -211.862 3.0535 GPRESSURE: 101800 -256.555 -56.0906 -178.885 -31.9505 -400.242 -117.109 -318.541 -44.9972 63.0002 PRESSAVG: 101800 95.3569 96.1806 98.7617 96.1806 56.5035 -81.2971 98.7617 -81.2971 -46.9669 GPRESSAVG: 101800 93.0016 82.8829 101.897 105.37 64.9717 -83.3492 98.4463 -76.7502 -47.0815 ENERGY: 101800 63.2073 144.9385 309.9945 0.0000 -32061.0765 3118.8578 0.0000 0.0000 5610.2406 -22813.8378 302.8861 -28424.0785 -22799.2060 302.2973 -253.5798 -197.9325 91547.2818 34.9645 36.9639 PRESSURE: 101900 644.415 -1.2579 -78.9013 -1.2579 211.621 129.189 -78.9013 129.189 742.843 GPRESSURE: 101900 759.697 42.7825 -97.9906 -123.434 62.7965 -38.6526 -41.2429 351.938 845.059 PRESSAVG: 101900 7.82114 -52.3108 -170.982 -52.3108 -208.197 89.9542 -170.982 89.9542 108.561 GPRESSAVG: 101900 1.89288 -44.4474 -161.772 -58.5938 -206.802 103.691 -176.569 85.8243 112.333 ENERGY: 101900 60.4879 136.7002 313.1378 0.0000 -32330.9814 3329.9980 0.0000 0.0000 5542.7187 -22947.9388 299.2407 -28490.6575 -22940.7292 299.5527 532.9595 555.8508 91146.8589 -30.6047 -30.8589 PRESSURE: 102000 61.9841 440.205 66.9267 440.205 -253.319 72.4553 66.9267 72.4553 -26.8411 GPRESSURE: 102000 207.976 469.022 -83.2343 278.205 -192.787 173.681 249.123 10.1945 -151.781 PRESSAVG: 102000 255.056 186.769 -96.0268 186.769 -28.4447 10.8843 -96.0268 10.8843 -114.233 GPRESSAVG: 102000 258.283 188.991 -109.474 183.48 -34.7765 3.65842 -89.6217 12.8488 -113.008 TIMING: 102000 CPU: 19272.4, 0.194556/step Wall: 25906.9, 0.286427/step, 31.7456 hours remaining, 24.080948 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: 102000 67.9625 123.2629 311.1274 0.0000 -32034.7168 3124.1270 0.0000 0.0000 5487.0430 -22921.1941 296.2349 -28408.2371 -22907.4180 297.9708 -72.7255 -45.5309 91182.8418 37.4595 36.8328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE AT STEP 102000 WRITING COORDINATES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 102000 WRITING VELOCITIES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 102100 -320.623 166.892 -314.381 166.892 -503.588 -117.21 -314.381 -117.21 -312.783 GPRESSURE: 102100 -284.751 60.2374 -225.087 284.711 -374.733 -214.145 -366.039 8.02283 -353.501 PRESSAVG: 102100 -30.3449 -40.4825 -186.832 -40.4825 191.47 -36.8096 -186.832 -36.8096 -148.043 GPRESSAVG: 102100 -28.5905 -35.243 -186.655 -37.9522 191.283 -38.1375 -174.918 -41.5408 -149.202 ENERGY: 102100 65.9019 143.8378 314.7001 0.0000 -32009.0053 3046.1541 0.0000 0.0000 5554.2685 -22884.1428 299.8643 -28438.4114 -22876.0002 299.0313 -378.9982 -337.6613 91484.6928 4.3608 4.4967 LDB: ============= START OF LOAD BALANCING ============== 25939.3 LDB: ============== END OF LOAD BALANCING =============== 25939.3 LDB: ============= START OF LOAD BALANCING ============== 25948.8 LDB: TIME 25948.8 LOAD: AVG 8.76233 MAX 8.95833 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.91002 LDB: TIME 25948.8 LOAD: AVG 8.76233 MAX 8.95833 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.91002 LDB: ============== END OF LOAD BALANCING =============== 25948.8 PRESSURE: 102200 300.416 6.77418 44.4279 6.77418 89.6454 23.184 44.4279 23.184 700.853 GPRESSURE: 102200 290.742 -39.9743 -9.77611 63.9963 60.7639 134.787 -21.793 -81.808 751.408 PRESSAVG: 102200 42.9452 -75.1447 -282.12 -75.1447 -46.0602 -110.89 -282.12 -110.89 -0.489483 GPRESSAVG: 102200 41.0244 -79.946 -282.266 -75.2579 -41.9107 -115.339 -293.764 -102.423 -2.56834 ENERGY: 102200 56.3552 149.0772 309.6486 0.0000 -32179.6224 3252.7444 0.0000 0.0000 5491.7306 -22920.0665 296.4880 -28411.7970 -22909.5906 296.3882 363.6381 367.6379 91099.7773 -1.2015 -1.1516 WRITING COORDINATES TO DCD FILE AT STEP 102250 PRESSURE: 102300 232.496 -27.8211 66.0581 -27.8211 297.51 326.138 66.0581 326.138 381.281 GPRESSURE: 102300 271.599 -83.5732 281.214 -2.31113 368.271 263.874 -49.2644 193.191 392.087 PRESSAVG: 102300 69.4709 -184.438 -136.914 -184.438 -108.848 38.2162 -136.914 38.2162 -33.8152 GPRESSAVG: 102300 70.7158 -181.229 -129.706 -183.334 -111.824 39.5181 -147.792 39.4896 -33.2242 ENERGY: 102300 52.6076 129.4228 314.2300 0.0000 -32217.7967 3216.1481 0.0000 0.0000 5527.7280 -22977.6603 298.4314 -28505.3883 -22960.1226 295.3872 303.7622 343.9857 90915.7118 -24.3975 -24.7774 PRESSURE: 102400 19.6455 -64.7184 -218.343 -64.7184 -104.448 77.7243 -218.343 77.7243 -764.571 GPRESSURE: 102400 16.6644 -88.0941 -284.5 53.9391 -61.0091 382.006 -177.793 -179.673 -743.145 PRESSAVG: 102400 101.426 -44.4305 -130.355 -44.4305 -16.9344 17.3185 -130.355 17.3185 10.3439 GPRESSAVG: 102400 103.783 -38.4277 -129.544 -44.733 -14.1208 33.5014 -123.439 -1.20745 5.92513 ENERGY: 102400 63.2698 136.6522 314.9618 0.0000 -31971.7750 3051.8225 0.0000 0.0000 5495.6230 -22909.4456 296.6981 -28405.0686 -22896.2143 299.0288 -283.1244 -262.4965 91361.2470 31.6120 31.8624 PRESSURE: 102500 -225.596 216.861 86.5101 216.861 -288.103 -241.496 86.5101 -241.496 313.952 GPRESSURE: 102500 -29.6589 78.4638 -8.03828 111.553 -304.487 -305.623 262.095 -322.938 187.331 PRESSAVG: 102500 121.901 22.7857 -15.3532 22.7857 -53.9564 -23.1113 -15.3532 -23.1113 -191.994 GPRESSAVG: 102500 117.316 25.7307 -18.0234 15.2768 -50.7176 -38.1546 -24.0234 -4.84579 -190.151 ENERGY: 102500 62.0684 140.3326 311.7890 0.0000 -32073.7965 3173.3220 0.0000 0.0000 5541.6214 -22844.6631 299.1815 -28386.2846 -22835.2834 296.2568 -66.5824 -48.9381 91451.2133 -41.3495 -41.1842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102500 WRITING COORDINATES TO DCD FILE AT STEP 102500 WRITING COORDINATES TO RESTART FILE AT STEP 102500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 102500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 102600 118.623 50.3792 159.798 50.3792 -197.769 15.6304 159.798 15.6304 -306.614 GPRESSURE: 102600 115.582 85.4679 137.285 -132.707 -76.6185 -11.5453 114.136 19.8782 -370.217 PRESSAVG: 102600 57.6344 -49.4442 -35.6188 -49.4442 -25.4189 -77.378 -35.6188 -77.378 58.617 GPRESSAVG: 102600 63.3431 -40.5656 -34.7127 -60.8867 -27.6756 -73.8444 -33.4082 -81.2201 55.0197 ENERGY: 102600 52.9898 150.0989 307.7803 0.0000 -32073.6019 3087.0251 0.0000 0.0000 5616.7952 -22858.9126 303.2400 -28475.7078 -22849.5253 299.4617 -128.5869 -110.4177 91131.5240 30.2775 30.2291 PRESSURE: 102700 -288.384 301.052 -69.5438 301.052 -122.077 122.094 -69.5438 122.094 -551.499 GPRESSURE: 102700 -137.222 241.714 30.5571 274.033 -125.816 212.088 -300.383 -38.5445 -518.57 PRESSAVG: 102700 160.438 22.7 128.835 22.7 -32.1133 42.931 128.835 42.931 -131.408 GPRESSAVG: 102700 158.321 2.66123 124.006 32.4395 -33.7301 51.1376 123.718 39.2927 -126.209 ENERGY: 102700 52.2530 137.2164 304.3472 0.0000 -32121.3121 3080.2912 0.0000 0.0000 5609.4662 -22937.7381 302.8443 -28547.2043 -22919.6563 300.4030 -320.6535 -260.5357 91317.8713 -1.0279 -0.5395 WRITING COORDINATES TO DCD FILE AT STEP 102750 PRESSURE: 102800 -344.704 172.472 37.5598 172.472 -512.354 587.209 37.5598 587.209 94.4309 GPRESSURE: 102800 -319.985 233.445 166.386 262.119 -446.946 591.497 -47.07 468.161 130.241 PRESSAVG: 102800 -9.70247 183.744 50.1043 183.744 -91.8647 129.635 50.1043 129.635 75.6851 GPRESSAVG: 102800 -7.39396 181.936 52.4901 186.944 -92.4668 125.65 61.5395 127.814 72.2083 ENERGY: 102800 71.1027 139.3686 315.2845 0.0000 -32179.3038 3158.3741 0.0000 0.0000 5590.1784 -22904.9954 301.8030 -28495.1738 -22896.0194 300.6396 -254.2090 -212.2302 91279.7233 -8.6273 -9.2175 PRESSURE: 102900 -186.72 143.482 -289.635 143.482 -269.722 62.1112 -289.635 62.1112 -222.257 GPRESSURE: 102900 -141.5 222.799 -500 -107.634 -286.172 -175.878 -96.0376 246.711 -136.461 PRESSAVG: 102900 -91.4384 66.5087 21.5856 66.5087 1.29181 42.0702 21.5856 42.0702 -17.3901 GPRESSAVG: 102900 -91.2735 67.6364 20.1539 66.129 -5.85621 39.3162 15.8046 52.943 -10.1657 ENERGY: 102900 49.0668 162.8080 314.6961 0.0000 -32075.6791 3068.4196 0.0000 0.0000 5546.4787 -22934.2098 299.4437 -28480.6886 -22927.3898 298.6406 -226.2329 -188.0443 91288.9673 -35.8456 -35.7651 PRESSURE: 103000 576.255 -54.8478 207.83 -54.8478 154.257 -44.3512 207.83 -44.3512 329.663 GPRESSURE: 103000 568.244 -15.9157 199.678 -21.8387 98.9548 -363.608 396.373 119.268 449.107 PRESSAVG: 103000 94.2155 -16.1021 -130.915 -16.1021 42.8383 53.09 -130.915 53.09 -76.7229 GPRESSAVG: 103000 97.4851 -15.4924 -124.025 -25.5369 42.9575 53.257 -145.299 49.3031 -80.5102 TIMING: 103000 CPU: 19460.8, 0.188416/step Wall: 26150.5, 0.243608/step, 26.9322 hours remaining, 24.262497 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: 103000 59.7436 144.8563 315.8007 0.0000 -32226.6932 3240.3457 0.0000 0.0000 5557.1411 -22908.8058 300.0194 -28465.9469 -22898.8940 299.3649 353.3914 372.1020 90728.4906 20.1103 19.9775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE AT STEP 103000 WRITING COORDINATES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 103000 WRITING VELOCITIES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 103100 373.781 -7.40978 217.126 -7.40978 57.7767 82.7157 217.126 82.7157 294.059 GPRESSURE: 103100 391.676 -9.3688 228.886 -26.2118 74.7786 -64.7716 189.809 181.164 333.073 PRESSAVG: 103100 189 -212.383 111.745 -212.383 20.9379 -20.3616 111.745 -20.3616 -176.774 GPRESSAVG: 103100 188.334 -211.803 105.292 -205.211 27.833 -22.6062 127.509 -18.6071 -177.553 ENERGY: 103100 52.9954 149.6101 316.2201 0.0000 -32092.2806 3139.0793 0.0000 0.0000 5575.5741 -22858.8017 301.0145 -28434.3757 -22848.9894 300.4942 241.8722 266.5092 90705.8495 11.0546 12.8712 PRESSURE: 103200 -372.727 137.695 -45.6005 137.695 -386.294 -205.818 -45.6005 -205.818 -264.416 GPRESSURE: 103200 -347.744 40.0822 97.7227 153.727 -254.368 -182.066 -74.4311 -223.542 -324.101 PRESSAVG: 103200 61.2551 -18.5574 43.581 -18.5574 6.3083 9.63293 43.581 9.63293 -22.0391 GPRESSAVG: 103200 60.6 -21.9524 46.2436 -11.5534 8.30504 9.86328 41.1911 12.0835 -21.4882 ENERGY: 103200 65.6161 130.6944 317.9120 0.0000 -32065.1294 3052.5819 0.0000 0.0000 5588.0957 -22910.2294 301.6906 -28498.3251 -22893.8504 301.4221 -341.1455 -308.7375 91175.9268 15.1748 15.8056 WRITING COORDINATES TO DCD FILE AT STEP 103250 PRESSURE: 103300 -148.648 600.174 -275.429 600.174 -519.484 -419.11 -275.429 -419.11 299.586 GPRESSURE: 103300 -92.4382 475.022 -141.122 544.974 -579.315 -482.052 -511.86 -244.433 384.527 PRESSAVG: 103300 278.436 185.329 -5.34069 185.329 -238.663 51.4971 -5.34069 51.4971 -16.0517 GPRESSAVG: 103300 275.094 186.807 0.481435 182.249 -233.646 49.198 -15.322 50.8498 -17.753 ENERGY: 103300 53.1489 133.0935 316.2801 0.0000 -31926.6918 3040.6976 0.0000 0.0000 5424.3253 -22959.1463 292.8489 -28383.4716 -22946.6561 299.3059 -122.8486 -95.7423 91265.5857 7.9072 7.8981 PRESSURE: 103400 293.903 -61.7909 103.717 -61.7909 607.1 -46.2116 103.717 -46.2116 728.883 GPRESSURE: 103400 473.382 -20.3 126.631 -147.388 705.98 25.1976 -12.4289 -71.9099 545.23 PRESSAVG: 103400 28.6308 19.0975 -20.62 19.0975 -162.967 -146.348 -20.62 -146.348 80.4008 GPRESSAVG: 103400 33.3268 14.1761 -23.3152 26.4994 -167.4 -147.911 -10.9903 -143.682 79.0489 ENERGY: 103400 60.5274 152.2621 318.0910 0.0000 -32255.7848 3270.2337 0.0000 0.0000 5527.8360 -22926.8346 298.4373 -28454.6706 -22915.7174 296.3691 543.2953 574.8642 90472.1789 -17.9785 -18.3416 PRESSURE: 103500 -575.206 141.389 -382.492 141.389 87.8994 -227.359 -382.492 -227.359 31.3563 GPRESSURE: 103500 -471.699 372.61 -447.574 -160.089 17.6421 -232.992 -338.173 -378.006 69.3718 PRESSAVG: 103500 -85.7373 -38.6962 -176.045 -38.6962 -148.126 6.21386 -176.045 6.21386 251.786 GPRESSAVG: 103500 -88.2803 -36.3171 -184.085 -52.3075 -150.743 6.56511 -175.499 -0.269014 253.957 ENERGY: 103500 61.7474 138.4060 321.2333 0.0000 -32157.3986 3137.4139 0.0000 0.0000 5538.7142 -22959.8838 299.0245 -28498.5980 -22949.3286 298.2003 -151.9835 -128.2282 91237.7850 5.9743 4.9780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103500 WRITING COORDINATES TO DCD FILE AT STEP 103500 WRITING COORDINATES TO RESTART FILE AT STEP 103500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 103500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 103600 328.838 150.006 -260.417 150.006 209.015 273.897 -260.417 273.897 71.2894 GPRESSURE: 103600 362.454 108.355 -193.508 266.401 238.119 514.897 -484.73 351.805 100.014 PRESSAVG: 103600 -70.2534 -7.22356 -230.762 -7.22356 65.7042 92.4649 -230.762 92.4649 -33.4997 GPRESSAVG: 103600 -70.6539 -4.42025 -225.108 1.14222 65.7566 111.951 -229.942 88.379 -30.2441 ENERGY: 103600 54.1205 132.3803 313.6490 0.0000 -32129.6361 3158.3860 0.0000 0.0000 5588.6546 -22882.4457 301.7207 -28471.1004 -22869.1172 298.1179 203.0474 233.5293 90668.4579 -12.6830 -11.7138 PRESSURE: 103700 38.0766 412.553 -94.4179 412.553 206.695 -117.588 -94.4179 -117.588 -372.373 GPRESSURE: 103700 109.279 200.628 55.7168 526.425 219.373 -136.148 -80.8235 -8.22499 -338.7 PRESSAVG: 103700 30.8879 73.932 2.53079 73.932 6.73898 188.174 2.53079 188.174 55.9504 GPRESSAVG: 103700 31.7067 67.7466 4.56938 80.9415 0.71172 184.596 -0.194441 186.685 63.3606 ENERGY: 103700 67.9192 144.3380 315.9443 0.0000 -32170.3990 3160.7258 0.0000 0.0000 5564.7120 -22916.7598 300.4281 -28481.4718 -22900.0919 300.9199 -42.5339 -3.3493 91001.3454 31.1924 31.9263 WRITING COORDINATES TO DCD FILE AT STEP 103750 PRESSURE: 103800 514.497 188.113 -164.041 188.113 591.162 -278.565 -164.041 -278.565 17.8624 GPRESSURE: 103800 573.144 48.218 72.2146 543.037 665.436 -249.755 -294.14 -422.645 27.1147 PRESSAVG: 103800 198.004 9.01926 -44.366 9.01926 38.7767 28.0326 -44.366 28.0326 -219.86 GPRESSAVG: 103800 193.083 12.6554 -53.7805 4.2004 43.8143 32.2477 -41.5506 24.4435 -222.166 ENERGY: 103800 56.6533 163.1815 315.5488 0.0000 -32240.0214 3253.4654 0.0000 0.0000 5603.3467 -22847.8256 302.5139 -28451.1723 -22832.9376 300.9208 374.5073 421.8984 91194.4537 5.6403 4.9107 PRESSURE: 103900 -620.865 -118.146 -135.666 -118.146 -115.738 118.184 -135.666 118.184 20.3669 GPRESSURE: 103900 -615.471 -98.8083 -178.429 107.681 -98.7269 147.897 -287.46 201.577 133.295 PRESSAVG: 103900 -48.1853 183.967 131.323 183.967 3.54836 -40.6658 131.323 -40.6658 -22.6263 GPRESSAVG: 103900 -43.9965 186.716 143.994 182.532 0.489584 -40.0921 123.66 -38.6353 -24.3425 ENERGY: 103900 64.2748 149.4255 317.3372 0.0000 -32089.8641 3113.4378 0.0000 0.0000 5571.6673 -22873.7215 300.8036 -28445.3888 -22856.6233 301.1061 -238.7452 -193.6341 91494.3007 -22.4211 -22.6165 PRESSURE: 104000 -341.264 -54.6838 27.3868 -54.6838 102.404 107.952 27.3868 107.952 -546.173 GPRESSURE: 104000 -265.8 -234.578 121.133 86.3566 84.8035 6.08353 117.418 98.1402 -477.798 PRESSAVG: 104000 40.1396 -126.375 10.0226 -126.375 28.746 -83.6833 10.0226 -83.6833 -61.1002 GPRESSAVG: 104000 32.4692 -134.438 1.24571 -123.486 29.8426 -91.976 14.0212 -73.2414 -60.3195 TIMING: 104000 CPU: 19640.8, 0.179967/step Wall: 26448.6, 0.298021/step, 32.8651 hours remaining, 24.373062 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: 104000 68.9694 136.1480 307.8135 0.0000 -31923.0104 3009.2593 0.0000 0.0000 5563.8821 -22836.9382 300.3833 -28400.8203 -22824.5157 300.7841 -261.6776 -219.5981 91215.7942 2.5951 0.6641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 WRITING COORDINATES TO DCD FILE AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 104000 WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104100 600.241 -15.374 -354.443 -15.374 139.098 138.065 -354.443 138.065 -12.2818 GPRESSURE: 104100 709.832 -328.236 -340.873 46.836 148.347 223.687 -499.146 211.024 -27.2973 PRESSAVG: 104100 0.681411 11.9247 32.8766 11.9247 115.111 -18.4661 32.8766 -18.4661 -183.316 GPRESSAVG: 104100 4.98226 16.8211 42.7322 7.83918 111.891 -23.5241 27.3564 -23.432 -183.615 ENERGY: 104100 64.8838 143.9665 304.8794 0.0000 -32191.1519 3177.0561 0.0000 0.0000 5593.2975 -22907.0685 301.9714 -28500.3661 -22894.3024 299.6247 242.3522 276.9607 90305.4111 -22.5079 -22.2470 LDB: ============= START OF LOAD BALANCING ============== 26485.4 LDB: ============== END OF LOAD BALANCING =============== 26485.4 LDB: ============= START OF LOAD BALANCING ============== 26496.9 LDB: TIME 26496.9 LOAD: AVG 9.92362 MAX 11.563 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.65444 LDB: TIME 26496.9 LOAD: AVG 9.92362 MAX 10.3857 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.65444 LDB: ============== END OF LOAD BALANCING =============== 26496.9 PRESSURE: 104200 -822.418 -230.378 302.99 -230.378 -195.671 173.473 302.99 173.473 -104.027 GPRESSURE: 104200 -757.871 -229.016 255.196 -30.2194 -211.227 144.914 273.732 90.0852 -31.1741 PRESSAVG: 104200 -80.4432 13.3695 65.4638 13.3695 115.704 24.7863 65.4638 24.7863 -132.602 GPRESSAVG: 104200 -82.0156 15.7455 58.7647 15.8622 117.037 18.7912 76.7573 29.8509 -133.381 ENERGY: 104200 59.3830 149.8539 310.8617 0.0000 -31941.5224 2956.3240 0.0000 0.0000 5569.3360 -22895.7638 300.6778 -28465.0998 -22882.8914 302.0422 -374.0387 -333.4240 90800.2692 -32.4472 -32.7866 WRITING COORDINATES TO DCD FILE AT STEP 104250 PRESSURE: 104300 -91.5428 -280.756 -19.7128 -280.756 270.462 -14.1233 -19.7128 -14.1233 -78.4383 GPRESSURE: 104300 -83.1964 -420.396 2.88754 -335.742 168.982 115.248 -51.3617 45.4696 76.6591 PRESSAVG: 104300 -77.3141 78.9236 11.1237 78.9236 -96.2494 -132.758 11.1237 -132.758 149.904 GPRESSAVG: 104300 -80.0662 93.5315 11.5278 65.246 -93.4821 -124.031 -1.35392 -136.383 149.853 ENERGY: 104300 58.4940 155.2133 307.4177 0.0000 -32132.7433 3081.9503 0.0000 0.0000 5588.5411 -22941.1270 301.7146 -28529.6681 -22930.0930 300.1474 33.4936 54.1483 90444.7281 -7.8865 -7.8985 PRESSURE: 104400 674.986 -208.004 147.09 -208.004 -234.319 45.3235 147.09 45.3235 -562.354 GPRESSURE: 104400 775.569 -77.6756 198.64 -96.893 -398.595 57.7724 79.2195 25.7051 -454.37 PRESSAVG: 104400 -1.14925 47.3413 83.9729 47.3413 -37.2227 126.455 83.9729 126.455 1.39405 GPRESSAVG: 104400 -4.66681 33.1927 72.4447 58.3255 -40.0797 122.458 95.02 122.767 9.67948 ENERGY: 104400 66.5974 150.1920 306.3045 0.0000 -32095.7629 3088.4738 0.0000 0.0000 5465.3952 -23018.8001 295.0662 -28484.1952 -23006.2570 298.7802 -40.5625 -25.7989 90414.6298 -12.3260 -11.6890 PRESSURE: 104500 -100.308 86.3159 195.034 86.3159 770.851 514.71 195.034 514.71 129.206 GPRESSURE: 104500 84.813 45.6985 257.38 258.497 726.036 318.349 263.454 523.907 76.4641 PRESSAVG: 104500 159.404 81.4389 178.271 81.4389 119.731 229.166 178.271 229.166 -299.892 GPRESSAVG: 104500 163.623 89.3619 189.547 81.1141 126.029 236.547 181.724 237.792 -309.056 ENERGY: 104500 66.1651 137.8569 306.0254 0.0000 -32159.5451 3170.9356 0.0000 0.0000 5536.0670 -22942.4951 298.8816 -28478.5621 -22930.2217 300.1691 266.5828 295.7710 90159.4123 -6.9190 -6.4683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104500 WRITING COORDINATES TO DCD FILE AT STEP 104500 WRITING COORDINATES TO RESTART FILE AT STEP 104500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 104500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104600 -30.5455 196.988 -285.681 196.988 -104.245 -88.0819 -285.681 -88.0819 -359.889 GPRESSURE: 104600 -146.957 42.6276 -248.178 415.613 -107.893 -77.9655 -295.208 -141.574 -191.776 PRESSAVG: 104600 -221.321 -82.0827 48.6267 -82.0827 201.251 137.765 48.6267 137.765 -38.7159 GPRESSAVG: 104600 -223.893 -84.0212 50.5522 -82.2559 198.859 131.872 38.618 141.032 -35.4506 ENERGY: 104600 59.2542 140.2791 306.7374 0.0000 -32033.1623 3061.0308 0.0000 0.0000 5516.3337 -22949.5270 297.8163 -28465.8607 -22940.3529 299.9593 -164.8931 -148.8754 90628.6627 -19.5953 -20.1613 PRESSURE: 104700 -873.243 314.756 -196.981 314.756 126.822 -203.015 -196.981 -203.015 -214.879 GPRESSURE: 104700 -758.806 441.927 -63.9283 331.842 104.178 -27.0983 -100.796 -274.667 -224.767 PRESSAVG: 104700 142.903 177.373 -141.977 177.373 -137.025 -21.9255 -141.977 -21.9255 -59.8439 GPRESSAVG: 104700 147.676 175.413 -143.968 173.217 -136.259 -16.4905 -149.969 -25.2923 -63.8417 ENERGY: 104700 85.0573 152.8129 316.9712 0.0000 -32128.1671 3086.4194 0.0000 0.0000 5572.5510 -22914.3553 300.8513 -28486.9062 -22902.3984 300.0937 -320.4331 -293.1317 90697.0255 -17.9888 -17.4749 WRITING COORDINATES TO DCD FILE AT STEP 104750 PRESSURE: 104800 -353.507 129.806 -251.175 129.806 -147.43 -34.3793 -251.175 -34.3793 -1249.06 GPRESSURE: 104800 -332.613 272.567 -349.199 265.067 -219.147 -98.229 -346.078 -234.228 -1082.42 PRESSAVG: 104800 -2.82812 243.575 14.1359 243.575 156.193 38.0823 14.1359 38.0823 -192.83 GPRESSAVG: 104800 -3.88796 247.725 10.8915 240.965 153.872 44.1316 22.4735 29.0016 -185.89 ENERGY: 104800 62.5889 153.0515 310.6104 0.0000 -31946.1415 2995.4378 0.0000 0.0000 5485.1455 -22939.3074 296.1325 -28424.4530 -22923.1310 297.7999 -583.3326 -544.7260 91203.8638 -13.1550 -11.9687 PRESSURE: 104900 -17.2114 7.28802 -205.98 7.28802 -48.9455 140.51 -205.98 140.51 -329.954 GPRESSURE: 104900 -1.18978 -58.3059 -299.178 148.522 -60.7806 216.639 -254.229 216.882 -209.468 PRESSAVG: 104900 -86.2238 17.2962 18.3013 17.2962 132.025 -118.769 18.3013 -118.769 90.0441 GPRESSAVG: 104900 -83.04 27.6385 19.567 20.3082 132.925 -129.481 24.9151 -113.821 89.4194 ENERGY: 104900 63.3088 143.2493 310.7159 0.0000 -32102.2467 3122.8808 0.0000 0.0000 5464.6280 -22997.4640 295.0248 -28462.0919 -22983.4896 298.5897 -132.0369 -90.4793 90821.0438 45.2819 46.4347 PRESSURE: 105000 -548.7 504.441 260.304 504.441 -346.28 339.63 260.304 339.63 -237.009 GPRESSURE: 105000 -491.409 484.028 362.357 351.437 -275.345 447.432 176.987 212.874 -268.032 PRESSAVG: 105000 -71.6703 94.0947 12.983 94.0947 204.604 29.4486 12.983 29.4486 -167.77 GPRESSAVG: 105000 -74.3443 69.6492 13.2652 101.067 199.517 46.3771 14.7546 22.1062 -163.486 TIMING: 105000 CPU: 19805.5, 0.164698/step Wall: 26759.6, 0.311084/step, 34.2193 hours remaining, 22.902725 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: 105000 69.9798 138.2331 307.3279 0.0000 -32177.8709 3068.2925 0.0000 0.0000 5517.2130 -23076.8246 297.8637 -28594.0376 -23063.2389 297.7558 -377.3298 -344.9289 90616.4845 -11.6122 -12.7710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 105000 WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 105100 119.995 304.911 18.2642 304.911 -245.728 -126.734 18.2642 -126.734 259.523 GPRESSURE: 105100 187.748 196.79 0.10601 451.276 -132.565 119.73 181.07 -192.125 198.151 PRESSAVG: 105100 56.1381 157.847 1.17592 157.847 -6.92731 179.45 1.17592 179.45 37.1434 GPRESSAVG: 105100 53.3831 180.209 -1.70795 151.445 -4.77672 159.527 -5.5163 202.76 40.0679 ENERGY: 105100 63.7165 157.4288 309.8756 0.0000 -32320.7038 3139.4896 0.0000 0.0000 5511.5198 -23138.6735 297.5564 -28650.1933 -23120.1280 295.2064 44.5965 84.4445 90169.2985 28.7847 29.5581 PRESSURE: 105200 172.543 -89.0628 299.28 -89.0628 -250.106 -398.991 299.28 -398.991 389.57 GPRESSURE: 105200 279.724 -127.639 147.711 -157.308 -345.481 -387.531 209.205 -526.028 418.205 PRESSAVG: 105200 -43.1711 9.46282 -50.869 9.46282 196.514 -22.2287 -50.869 -22.2287 -72.9993 GPRESSAVG: 105200 -46.616 4.17425 -49.2377 6.97058 201.14 -9.64774 -58.2478 -32.001 -74.2361 ENERGY: 105200 69.0649 143.0334 312.0272 0.0000 -32303.5590 3173.7526 0.0000 0.0000 5508.3266 -23097.3542 297.3840 -28605.6808 -23089.5197 294.5615 104.0021 117.4828 90172.9582 26.7811 26.7627 WRITING COORDINATES TO DCD FILE AT STEP 105250 PRESSURE: 105300 314.425 403.81 29.5116 403.81 -537.142 207.359 29.5116 207.359 191.81 GPRESSURE: 105300 307.923 550.679 -93.473 384.745 -446.167 257.979 94.6693 299.656 227.666 PRESSAVG: 105300 115.827 -2.59678 -40.9933 -2.59678 -203.64 3.65334 -40.9933 3.65334 19.3771 GPRESSAVG: 105300 121.643 -6.50213 -39.792 5.47402 -214.858 0.658203 -29.941 5.38649 22.1431 ENERGY: 105300 59.3828 138.0830 316.6723 0.0000 -32232.4301 3120.7724 0.0000 0.0000 5577.4027 -23020.1169 301.1133 -28597.5196 -23004.1899 295.4667 -10.3020 29.8073 90292.6741 -22.8120 -23.6906 PRESSURE: 105400 -507.063 125.186 263.117 125.186 253.68 -135.872 263.117 -135.872 -267.308 GPRESSURE: 105400 -381.348 189.248 323.042 130.869 167.216 80.2407 78.8183 -370.098 -253.539 PRESSAVG: 105400 131.911 -118.186 33.8323 -118.186 -71.4024 104.654 33.8323 104.654 -58.7056 GPRESSAVG: 105400 134.917 -121.655 42.4855 -116.233 -68.0868 104.696 29.0403 98.7741 -65.9379 ENERGY: 105400 59.3357 142.1438 318.8955 0.0000 -32191.0257 3079.9368 0.0000 0.0000 5581.1202 -23009.5937 301.3140 -28590.7139 -22996.4155 298.9123 -173.5638 -155.8903 90871.8517 0.6010 0.2973 PRESSURE: 105500 -576.19 -307.827 63.9802 -307.827 335.277 264.911 63.9802 264.911 -259.838 GPRESSURE: 105500 -599.053 -354.525 65.3086 -366.004 264.345 81.1563 39.5326 253.279 -78.612 PRESSAVG: 105500 -19.4392 234.347 70.4133 234.347 64.0356 28.7202 70.4133 28.7202 -21.7392 GPRESSAVG: 105500 -15.7653 239.127 60.7963 234.028 68.3647 24.6071 75.0606 32.3258 -24.6636 ENERGY: 105500 66.8167 151.9420 308.9104 0.0000 -32208.6458 3125.2743 0.0000 0.0000 5513.9163 -23041.7860 297.6858 -28555.7023 -23029.6836 299.6698 -166.9169 -137.7732 90897.0281 7.6191 9.3119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105500 WRITING COORDINATES TO DCD FILE AT STEP 105500 WRITING COORDINATES TO RESTART FILE AT STEP 105500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 105600 -21.3245 3.95151 43.7622 3.95151 -288.586 -231.3 43.7622 -231.3 92.3717 GPRESSURE: 105600 -2.12208 -177.814 40.9143 -57.1521 -254.717 -363.902 35.3821 -36.9888 97.3506 PRESSAVG: 105600 -10.0608 -1.78838 69.9478 -1.78838 -1.39004 153.569 69.9478 153.569 14.6282 GPRESSAVG: 105600 -9.89632 1.34663 75.6504 -11.4391 -4.62139 149.382 62.3758 153.834 13.9241 ENERGY: 105600 61.6134 137.5310 317.2725 0.0000 -32254.8003 3130.7235 0.0000 0.0000 5544.4308 -23063.2289 299.3332 -28607.6598 -23045.9918 298.3911 -72.5131 -53.1630 90255.7128 1.0591 -0.1979 PRESSURE: 105700 165.946 267.597 -179.236 267.597 457.008 -136.113 -179.236 -136.113 -314.776 GPRESSURE: 105700 153.988 319.105 -206.766 269.991 579.549 -120.428 -43.9269 -202.574 -348.338 PRESSAVG: 105700 -237.827 171.984 19.5283 171.984 311.143 -106.736 19.5283 -106.736 -130.707 GPRESSAVG: 105700 -235.028 168.822 22.0909 181.566 307.462 -100.658 20.9727 -109.686 -128.999 ENERGY: 105700 57.3045 129.4686 313.3482 0.0000 -32270.5970 3180.4430 0.0000 0.0000 5472.1755 -23117.8571 295.4322 -28590.0326 -23106.6113 296.9861 102.7258 128.3997 90451.8216 -19.1306 -18.8551 WRITING COORDINATES TO DCD FILE AT STEP 105750 PRESSURE: 105800 -232.681 -187.831 199.74 -187.831 162.813 -254.789 199.74 -254.789 -41.7875 GPRESSURE: 105800 -142.181 -391.095 6.25477 -0.157011 245.714 -335.592 160.898 -207.331 -52.1033 PRESSAVG: 105800 -14.3879 -125.418 116.529 -125.418 181.848 -39.1132 116.529 -39.1132 -51.121 GPRESSAVG: 105800 -16.7603 -122.227 111.077 -126.305 184.936 -33.8907 117.806 -38.5243 -56.1911 ENERGY: 105800 62.5500 140.2219 315.1747 0.0000 -32229.9885 3184.4446 0.0000 0.0000 5458.9696 -23068.6278 294.7193 -28527.5973 -23066.3601 294.8214 -37.2184 17.1434 91280.2265 38.7798 37.3282 PRESSURE: 105900 -425.401 114.071 124.179 114.071 -234.78 -315.61 124.179 -315.61 112.067 GPRESSURE: 105900 -401.654 92.5802 179.751 281.008 -178.832 -338.175 -1.44909 -262.774 113.571 PRESSAVG: 105900 -126.021 23.2769 82.8139 23.2769 120.711 -15.3418 82.8139 -15.3418 30.6468 GPRESSAVG: 105900 -133.091 19.6629 80.4936 24.0386 128.018 -27.4506 87.3661 -15.6038 31.7445 ENERGY: 105900 48.3830 140.0234 312.0770 0.0000 -32105.7824 3069.5893 0.0000 0.0000 5530.6327 -23005.0771 298.5882 -28535.7098 -22994.1730 296.4178 -182.7044 -155.6385 91352.3563 8.4457 8.8903 PRESSURE: 106000 -372.317 -39.2812 -105.066 -39.2812 -243.86 -7.87 -105.066 -7.87 -95.7117 GPRESSURE: 106000 -298.45 -87.2388 -5.87776 124.375 -72.836 -76.2297 -216.829 117.932 -213.136 PRESSAVG: 106000 -172.627 -61.2721 86.5815 -61.2721 166.19 7.80748 86.5815 7.80748 -39.1075 GPRESSAVG: 106000 -172.514 -62.0498 83.0925 -65.9804 161.355 2.46504 89.2531 15.6979 -33.5979 TIMING: 106000 CPU: 19980.7, 0.175191/step Wall: 27094.6, 0.33494/step, 36.7503 hours remaining, 22.902298 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: 106000 56.3434 144.9572 310.6752 0.0000 -32151.2788 3092.4174 0.0000 0.0000 5642.0498 -22904.8358 304.6034 -28546.8856 -22896.3862 298.1465 -237.2964 -194.8074 91261.2366 -15.1817 -14.9188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE AT STEP 106000 WRITING COORDINATES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 106000 WRITING VELOCITIES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106100 -56.2782 -288.281 196.322 -288.281 319.731 48.3862 196.322 48.3862 164.83 GPRESSURE: 106100 -14.9014 -247.477 396.902 -352.982 399.238 88.6748 22.9319 71.9836 123.258 PRESSAVG: 106100 -2.92739 3.70302 17.1596 3.70302 -14.5413 174.558 17.1596 174.558 73.0488 GPRESSAVG: 106100 -5.82402 4.41009 24.1051 -6.04176 -11.1337 179.487 16.7068 169.134 71.5906 ENERGY: 106100 62.2544 148.7582 310.7751 0.0000 -32249.8068 3237.4035 0.0000 0.0000 5591.8621 -22898.7535 301.8939 -28490.6156 -22886.1208 300.4248 142.7609 169.1981 91271.9767 18.5267 18.2110 LDB: ============= START OF LOAD BALANCING ============== 27126.6 LDB: ============== END OF LOAD BALANCING =============== 27126.6 LDB: ============= START OF LOAD BALANCING ============== 27142.2 LDB: TIME 27142.2 LOAD: AVG 11.9574 MAX 15.9945 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 4.17045 LDB: TIME 27142.2 LOAD: AVG 11.9574 MAX 12.5205 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 4.17045 LDB: ============== END OF LOAD BALANCING =============== 27142.2 PRESSURE: 106200 11.6011 -281.922 145.345 -281.922 227.014 37.0757 145.345 37.0757 411.296 GPRESSURE: 106200 110.996 -375.659 -132.448 -49.7911 278.116 196.929 182.592 -3.53311 356.702 PRESSAVG: 106200 -78.1062 -206.724 29.5273 -206.724 147.499 60.8606 29.5273 60.8606 -46.6842 GPRESSAVG: 106200 -72.5991 -208.133 27.7792 -197.678 144.095 59.816 30.6304 56.3238 -46.4282 ENERGY: 106200 60.0318 144.5335 307.0547 0.0000 -32240.6457 3231.1727 0.0000 0.0000 5573.9484 -22923.9046 300.9268 -28497.8530 -22904.5947 299.1913 216.6371 248.6048 90783.1779 7.5696 8.3560 WRITING COORDINATES TO DCD FILE AT STEP 106250 PRESSURE: 106300 -61.8307 -83.8218 -231.511 -83.8218 -580.497 -44.1483 -231.511 -44.1483 -204.834 GPRESSURE: 106300 -133.398 -106.199 -13.579 -160.193 -315.806 -84.0877 -183.475 -132.806 -243.829 PRESSAVG: 106300 97.411 -66.1448 -42.549 -66.1448 -24.2981 -102.548 -42.549 -102.548 -54.9769 GPRESSAVG: 106300 95.5729 -65.7735 -48.844 -68.034 -21.8524 -96.0616 -37.6385 -98.482 -53.6628 ENERGY: 106300 65.8500 139.5993 313.3946 0.0000 -32119.1561 3083.7868 0.0000 0.0000 5677.2339 -22839.2914 306.5030 -28516.5253 -22827.6693 300.3089 -282.3872 -231.0111 91230.5518 6.0453 6.6859 PRESSURE: 106400 234.445 19.4118 55.849 19.4118 378.185 86.6193 55.849 86.6193 -246.237 GPRESSURE: 106400 86.8555 -72.4091 114.979 165.058 507.632 141.432 106.329 -24.4771 -124.935 PRESSAVG: 106400 106.481 67.3991 27.9613 67.3991 -21.3148 -12.3697 27.9613 -12.3697 -52.4912 GPRESSAVG: 106400 101.225 66.3257 31.0018 65.9278 -18.0962 -10.1073 24.3708 -25.1985 -51.3062 ENERGY: 106400 68.8287 147.1929 309.7735 0.0000 -32168.7946 3210.2532 0.0000 0.0000 5498.2625 -22934.4838 296.8406 -28432.7463 -22923.2849 298.6201 122.1311 156.5175 91089.3296 10.8916 10.6075 PRESSURE: 106500 -773.588 -107.871 -149.405 -107.871 -63.1395 26.0608 -149.405 26.0608 -39.6537 GPRESSURE: 106500 -775.629 -4.08906 -182.744 -130.62 -31.5809 -8.81682 -112.252 76.5107 -13.2198 PRESSAVG: 106500 -69.1993 193.744 -128.093 193.744 81.8913 -92.1984 -128.093 -92.1984 25.9891 GPRESSAVG: 106500 -58.8508 198.244 -116.908 201.687 80.8453 -89.5467 -142.338 -88.2501 20.6264 ENERGY: 106500 66.1940 149.9845 311.1823 0.0000 -31999.4724 3040.6394 0.0000 0.0000 5489.7350 -22941.7371 296.3803 -28431.4721 -22924.0638 299.1663 -292.1270 -273.4767 90860.0239 12.8937 14.2070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106500 WRITING COORDINATES TO DCD FILE AT STEP 106500 WRITING COORDINATES TO RESTART FILE AT STEP 106500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 106500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106600 -77.4662 -107.928 77.3492 -107.928 -147.032 16.883 77.3492 16.883 113.561 GPRESSURE: 106600 -33.8712 -143.468 -83.3281 -308.584 -147.267 -66.6919 151.644 -192.341 173.16 PRESSAVG: 106600 -140.694 25.4155 10.4985 25.4155 16.9914 -62.2673 10.4985 -62.2673 97.1762 GPRESSAVG: 106600 -144.042 27.1901 -2.31635 9.97605 17.0115 -78.1623 24.3457 -66.5916 98.9494 ENERGY: 106600 70.4405 162.8598 306.5123 0.0000 -32166.6425 3086.2863 0.0000 0.0000 5533.0349 -23007.5087 298.7179 -28540.5435 -22987.4319 297.4682 -36.9791 -2.6594 90451.7845 -8.8420 -9.3605 PRESSURE: 106700 97.1134 -205.17 23.3738 -205.17 -447.512 -0.33163 23.3738 -0.33163 -544.593 GPRESSURE: 106700 113.511 -172.643 -196.926 -356.067 -351.324 -46.2316 228.615 58.5327 -561.238 PRESSAVG: 106700 -73.4551 -56.9519 -127.633 -56.9519 -98.6929 135.458 -127.633 135.458 160.085 GPRESSAVG: 106700 -81.0063 -61.8344 -125.688 -43.6652 -99.5326 150.682 -119.177 132.418 165.565 ENERGY: 106700 52.7848 141.0625 315.0319 0.0000 -31908.8061 2973.3811 0.0000 0.0000 5552.0247 -22874.5212 299.7432 -28426.5459 -22858.7136 298.2655 -298.3307 -266.3506 90997.6911 -4.0210 -4.9912 WRITING COORDINATES TO DCD FILE AT STEP 106750 PRESSURE: 106800 -171.373 -43.1574 71.4389 -43.1574 -235.273 441.544 71.4389 441.544 -248.483 GPRESSURE: 106800 -95.3384 -134.709 104.337 76.063 -262.793 390.215 71.1941 337.407 -191.899 PRESSAVG: 106800 -102.598 -143.538 168.418 -143.538 141.399 40.0252 168.418 40.0252 60.2282 GPRESSAVG: 106800 -101.611 -142.407 165.809 -149.395 148.762 37.7315 162.397 47.0765 54.45 ENERGY: 106800 63.1733 134.9139 314.9079 0.0000 -32088.1224 3118.9255 0.0000 0.0000 5527.5345 -22928.6673 298.4210 -28456.2018 -22917.6525 298.3967 -218.3764 -183.3434 91261.5897 33.0097 33.8670 PRESSURE: 106900 -26.4458 -383.119 -303.999 -383.119 475.322 -47.9368 -303.999 -47.9368 666.536 GPRESSURE: 106900 -83.1132 -284.08 -417.197 -357.817 642.357 25.4549 -214.477 -311.147 656.706 PRESSAVG: 106900 -189.993 -110.81 -156.092 -110.81 167.787 110.729 -156.092 110.729 18.3729 GPRESSAVG: 106900 -190.016 -102.778 -149.148 -111.524 160.041 106.824 -158.714 112.106 23.4679 ENERGY: 106900 64.9600 146.5721 311.1020 0.0000 -32213.5757 3231.1404 0.0000 0.0000 5546.6039 -22913.1973 299.4505 -28459.8012 -22905.9615 298.6195 371.8043 405.3163 91061.0495 -1.2779 -2.1691 PRESSURE: 107000 178.936 -252.005 21.9499 -252.005 531.091 -166.148 21.9499 -166.148 -352.922 GPRESSURE: 107000 125.682 -339.991 -169.498 -348.549 596.453 -155.672 132.495 -51.6116 -242.508 PRESSAVG: 107000 -21.1743 32.3106 -41.6933 32.3106 -29.7813 108.564 -41.6933 108.564 34.6002 GPRESSAVG: 107000 -19.1708 19.132 -35.5569 33.2842 -23.9957 121.046 -44.9118 103.632 30.2357 TIMING: 107000 CPU: 20192.8, 0.212121/step Wall: 27421.4, 0.326789/step, 35.7653 hours remaining, 26.091476 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: 107000 53.0687 126.9045 316.5286 0.0000 -31915.7859 3108.8767 0.0000 0.0000 5418.1832 -22892.2243 292.5173 -28310.4074 -22878.6444 298.8199 119.0351 159.8753 91062.0279 -5.4518 -4.3103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 WRITING COORDINATES TO DCD FILE AT STEP 107000 WRITING COORDINATES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 107000 WRITING VELOCITIES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 107100 185.719 -498.459 -381.851 -498.459 452.891 -82.1873 -381.851 -82.1873 -291.765 GPRESSURE: 107100 281.781 -357.154 -224.71 -444.56 508.916 -137.666 -506.176 29.8228 -338.971 PRESSAVG: 107100 -7.81728 -10.5567 -91.0877 -10.5567 13.2641 112.073 -91.0877 112.073 -10.071 GPRESSAVG: 107100 -4.45139 3.31339 -84.9229 -16.4481 11.2955 103.953 -91.8496 123.146 -12.8208 ENERGY: 107100 69.2279 127.9861 309.7864 0.0000 -32190.7459 3232.4662 0.0000 0.0000 5458.5067 -22992.7725 294.6943 -28451.2792 -22977.3019 299.5930 115.6150 150.5752 91393.9438 -1.5414 -1.9922 PRESSURE: 107200 256.455 232.388 -217.122 232.388 -10.3288 215.78 -217.122 215.78 -156.449 GPRESSURE: 107200 191.269 380.244 -186.099 238.767 87.5186 272.503 -303.044 221.982 -45.4946 PRESSAVG: 107200 -32.9651 112.571 -130.742 112.571 127.836 141.496 -130.742 141.496 -17.5665 GPRESSAVG: 107200 -41.5169 100.919 -134.688 120.676 136.032 137.781 -133.15 138.359 -18.4119 ENERGY: 107200 52.3844 141.4714 316.6395 0.0000 -32238.0615 3207.2554 0.0000 0.0000 5511.3755 -23008.9353 297.5486 -28520.3108 -23001.1841 295.9875 29.8921 77.7642 91798.0344 25.7681 25.3676 WRITING COORDINATES TO DCD FILE AT STEP 107250 PRESSURE: 107300 374.843 228.4 406.104 228.4 96.8129 -47.5913 406.104 -47.5913 496.351 GPRESSURE: 107300 337.703 150.209 277.38 378.318 269.46 -97.7965 492.299 -166.33 445.033 PRESSAVG: 107300 -29.5315 85.4913 119.576 85.4913 125.201 35.8176 119.576 35.8176 -122.568 GPRESSAVG: 107300 -21.1958 91.2784 116.33 79.9241 120.46 39.292 124.763 31.7889 -126.489 ENERGY: 107300 57.7044 152.1300 315.7008 0.0000 -32265.0810 3290.0793 0.0000 0.0000 5501.9212 -22947.5453 297.0382 -28449.4665 -22933.8634 297.2059 322.6690 350.7319 91299.7515 -8.9662 -9.0749 PRESSURE: 107400 -788.34 278.619 142.335 278.619 -376.304 24.6864 142.335 24.6864 -585.724 GPRESSURE: 107400 -655.155 315.504 181.766 331.253 -418.814 -83.3972 288.716 41.1649 -582.028 PRESSAVG: 107400 -94.3135 177.117 98.9022 177.117 5.32518 65.3755 98.9022 65.3755 131.945 GPRESSAVG: 107400 -95.2539 181.732 94.5608 174.949 0.774078 62.598 89.558 62.1416 134.297 ENERGY: 107400 67.8972 144.2211 308.5962 0.0000 -31902.8167 3003.1915 0.0000 0.0000 5506.5555 -22872.3553 297.2884 -28378.9108 -22858.6673 298.4460 -583.4561 -551.9990 91876.9533 14.3188 13.2723 PRESSURE: 107500 543.679 375.628 -184.983 375.628 75.0594 444.503 -184.983 444.503 96.2194 GPRESSURE: 107500 607.553 465.386 -249.297 234.202 204.193 341.313 -104.901 491.519 69.7078 PRESSAVG: 107500 58.7113 69.8385 34.808 69.8385 16.1461 42.9004 34.808 42.9004 -37.4324 GPRESSAVG: 107500 59.8123 60.8443 34.2751 69.5648 15.9531 35.196 46.8094 56.9204 -38.3634 ENERGY: 107500 71.0329 131.9737 314.0403 0.0000 -32183.5329 3249.9719 0.0000 0.0000 5603.2731 -22813.2410 302.5100 -28416.5141 -22800.8705 300.7184 238.3193 293.8179 91111.7842 12.4750 12.4673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107500 WRITING COORDINATES TO DCD FILE AT STEP 107500 WRITING COORDINATES TO RESTART FILE AT STEP 107500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 107500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 107600 333.521 276.14 189.622 276.14 288.098 160.921 189.622 160.921 279.46 GPRESSURE: 107600 343.631 125.506 115.093 343.307 253.547 121.786 145.846 101.15 344.57 PRESSAVG: 107600 -15.8924 246.634 -27.3579 246.634 10.7919 140.944 -27.3579 140.944 5.53883 GPRESSAVG: 107600 -20.7897 248.227 -25.0814 246.231 15.4533 150.724 -34.9131 136.384 5.03911 ENERGY: 107600 59.9776 145.2486 304.9868 0.0000 -32208.7745 3246.1073 0.0000 0.0000 5652.9549 -22799.4993 305.1922 -28452.4542 -22791.1209 304.0328 300.3597 313.9160 91322.1497 0.1461 -0.0991 PRESSURE: 107700 266.188 -254.422 -109.918 -254.422 82.7027 -371.672 -109.918 -371.672 98.8319 GPRESSURE: 107700 325.748 -199.652 -91.545 -198.475 108.795 -225.32 -180.805 -380.537 102.625 PRESSAVG: 107700 92.7287 66.7274 -70.7823 66.7274 117.995 -32.4994 -70.7823 -32.4994 -63.5589 GPRESSAVG: 107700 90.7188 61.148 -75.7469 77.0586 115.411 -29.2108 -69.9618 -38.0943 -57.7934 ENERGY: 107700 50.8014 148.2688 311.3564 0.0000 -32019.9054 3160.1375 0.0000 0.0000 5498.5932 -22850.7480 296.8585 -28349.3412 -22834.5643 299.1469 149.2410 179.0561 91785.1330 49.0548 49.4455 WRITING COORDINATES TO DCD FILE AT STEP 107750 PRESSURE: 107800 -485.558 167.273 -207.26 167.273 43.408 30.8373 -207.26 30.8373 -300.512 GPRESSURE: 107800 -349.972 307.283 -158.775 112.385 -112.839 87.4187 -227.458 -55.6057 -177.218 PRESSAVG: 107800 -42.6497 -109.66 -75.0752 -109.66 25.1007 -91.8912 -75.0752 -91.8912 -10.5694 GPRESSAVG: 107800 -42.8752 -103.618 -56.414 -109.299 24.8793 -103.758 -90.8069 -88.8672 -10.6932 ENERGY: 107800 49.0359 131.6193 310.6324 0.0000 -31951.7442 3059.7074 0.0000 0.0000 5596.5254 -22804.2238 302.1457 -28400.7492 -22798.1046 298.4597 -247.5540 -213.3431 91861.0437 -9.3728 -9.5630 PRESSURE: 107900 458.933 -92.6205 -5.59172 -92.6205 195.002 437.797 -5.59172 437.797 677.18 GPRESSURE: 107900 488.471 -134.394 230.895 -24.0179 181.041 492.514 -103.516 203.303 775.132 PRESSAVG: 107900 -15.7274 94.2946 -97.3123 94.2946 0.429469 -32.9267 -97.3123 -32.9267 -1.68105 GPRESSAVG: 107900 -14.625 100.681 -115.029 86.9521 3.75063 -31.5327 -88.66 -27.731 -6.6811 ENERGY: 107900 66.7910 138.3448 314.9168 0.0000 -32201.0481 3306.4157 0.0000 0.0000 5556.7041 -22817.8757 299.9958 -28374.5798 -22805.0406 302.6848 443.7048 481.5480 91321.3758 -5.6596 -5.8518 PRESSURE: 108000 -438.585 -236.216 9.97146 -236.216 -231.147 -121.108 9.97146 -121.108 -116.687 GPRESSURE: 108000 -309.775 -266.531 -20.0196 -28.852 -295.035 -100.499 35.83 -184.111 -65.685 PRESSAVG: 108000 -84.2729 -67.3102 -82.2992 -67.3102 -20.2123 43.4526 -82.2992 43.4526 123.258 GPRESSAVG: 108000 -80.5814 -71.4179 -87.5228 -55.5869 -21.1701 48.1051 -75.2853 31.3918 124.029 TIMING: 108000 CPU: 20414.3, 0.221526/step Wall: 27687, 0.265652/step, 29.0003 hours remaining, 26.471725 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: 108000 59.2624 139.1956 306.5527 0.0000 -32056.2519 3136.8786 0.0000 0.0000 5647.0086 -22767.3541 304.8711 -28414.3626 -22753.5991 303.2829 -262.1398 -223.4982 91838.7778 6.2575 7.4257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE AT STEP 108000 WRITING COORDINATES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 108000 WRITING VELOCITIES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 108100 -495.911 -352.555 -29.0301 -352.555 374.865 -258.285 -29.0301 -258.285 -246.129 GPRESSURE: 108100 -519.462 -275.481 -22.2659 -230.235 408.211 -334.749 83.2048 -183.535 -170.295 PRESSAVG: 108100 278.985 -120.387 116.58 -120.387 20.1875 64.1827 116.58 64.1827 -205.855 GPRESSAVG: 108100 273.314 -131.447 129.32 -120.143 25.8932 56.8809 96.9689 74.5572 -205.101 ENERGY: 108100 57.2443 122.4600 309.0284 0.0000 -32007.6418 3100.4576 0.0000 0.0000 5680.9763 -22737.4753 306.7050 -28418.4516 -22724.4283 303.8894 -122.3917 -93.8487 91489.9754 31.1057 31.3687 LDB: ============= START OF LOAD BALANCING ============== 27724.2 LDB: ============== END OF LOAD BALANCING =============== 27724.2 LDB: ============= START OF LOAD BALANCING ============== 27739 LDB: TIME 27739 LOAD: AVG 10.6824 MAX 14.8129 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 3.43616 LDB: TIME 27739 LOAD: AVG 10.6824 MAX 11.2094 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 3.43616 LDB: ============== END OF LOAD BALANCING =============== 27739 PRESSURE: 108200 455.96 139.99 215.388 139.99 273.44 301.127 215.388 301.127 94.7816 GPRESSURE: 108200 428.477 86.314 321.121 279.577 365.508 323.186 39.3381 202.56 135.383 PRESSAVG: 108200 56.3945 -211.191 170.312 -211.191 -128.653 50.3497 170.312 50.3497 23.1473 GPRESSAVG: 108200 61.7285 -205.941 172.116 -222.221 -133.558 43.8324 180.834 62.0332 26.9525 ENERGY: 108200 48.1064 126.7873 314.8814 0.0000 -31910.9526 3118.8495 0.0000 0.0000 5636.1245 -22666.2036 304.2835 -28302.3280 -22656.1785 304.4352 274.7273 309.7893 91335.6689 -16.3704 -14.9591 WRITING COORDINATES TO DCD FILE AT STEP 108250 PRESSURE: 108300 -124.664 -372 -0.731355 -372 -84.6125 169.822 -0.731355 169.822 -56.833 GPRESSURE: 108300 -17.741 -377.898 -64.4559 -475.867 -183.753 56.9981 -52.4794 280.346 64.6553 PRESSAVG: 108300 69.5039 -20.6976 29.2322 -20.6976 -163.123 54.8221 29.2322 54.8221 101.577 GPRESSAVG: 108300 70.5192 -10.5352 23.9367 -24.3902 -161.035 66.7496 33.0509 42.7056 99.1499 ENERGY: 108300 64.5618 137.0497 316.2359 0.0000 -32105.9539 3119.4265 0.0000 0.0000 5611.5697 -22857.1103 302.9579 -28468.6800 -22841.0283 302.2921 -88.7031 -45.6128 91007.0372 2.6528 2.8779 PRESSURE: 108400 -287.329 -315.019 -348.135 -315.019 -231.706 93.9162 -348.135 93.9162 -8.29665 GPRESSURE: 108400 -269.959 -189.813 -506.368 -243.305 -257.478 27.3056 -130.939 133.616 14.4679 PRESSAVG: 108400 110.412 -78.9188 -53.0419 -78.9188 -41.3405 37.9873 -53.0419 37.9873 -111.59 GPRESSAVG: 108400 106.053 -82.0103 -61.5801 -75.6695 -33.4818 36.4316 -41.4934 35.253 -113.905 ENERGY: 108400 60.0118 151.5986 312.8900 0.0000 -31963.8492 3060.3044 0.0000 0.0000 5592.2524 -22786.7920 301.9150 -28379.0443 -22776.7768 300.7466 -175.7773 -170.9897 91454.7446 -14.1729 -13.7782 PRESSURE: 108500 525.306 276.904 -165.23 276.904 14.8167 -366.836 -165.23 -366.836 -17.1604 GPRESSURE: 108500 618.777 424.662 -90.9268 344.214 90.8025 -276.805 -162.942 -134.369 -80.41 PRESSAVG: 108500 118.268 -18.3017 79.8635 -18.3017 -69.8788 -38.8684 79.8635 -38.8684 -80.53 GPRESSAVG: 108500 123.087 -15.514 86.8595 -14.9695 -75.0113 -40.1446 72.0741 -30.949 -79.8177 ENERGY: 108500 56.5483 134.6882 312.3018 0.0000 -32101.9448 3190.0695 0.0000 0.0000 5613.6852 -22794.6518 303.0721 -28408.3369 -22781.2949 300.9636 174.3207 209.7233 90994.7129 -10.7135 -10.5806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108500 WRITING COORDINATES TO DCD FILE AT STEP 108500 WRITING COORDINATES TO RESTART FILE AT STEP 108500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 108500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 108600 -509.532 193.435 114.069 193.435 -856.935 -164.553 114.069 -164.553 -59.2198 GPRESSURE: 108600 -561.947 209.962 168.471 65.8688 -663.42 -251.64 -66.8193 -153.128 -145.099 PRESSAVG: 108600 44.8756 117.324 -17.3156 117.324 46.722 -105.681 -17.3156 -105.681 -106.677 GPRESSAVG: 108600 47.3418 102.783 -7.60805 122.827 51.7432 -102.558 -24.6416 -107.974 -109.432 ENERGY: 108600 59.6644 131.0091 315.8808 0.0000 -31877.6723 2956.0902 0.0000 0.0000 5528.0626 -22886.9652 298.4495 -28415.0278 -22875.6799 300.2963 -475.2290 -456.8219 91312.5292 -5.0266 -3.4491 PRESSURE: 108700 -29.0309 -0.619216 496.085 -0.619216 -244.881 -49.8527 496.085 -49.8527 -717.268 GPRESSURE: 108700 -18.3421 28.9522 505.009 -104.546 -214.275 -5.00035 447.769 29.4723 -668.968 PRESSAVG: 108700 87.8316 111.611 57.7226 111.611 -185.533 -48.9792 57.7226 -48.9792 183.122 GPRESSAVG: 108700 89.6123 127.378 47.0902 100.438 -188.856 -62.5761 50.8303 -39.3119 183.856 ENERGY: 108700 60.9325 135.1857 312.9365 0.0000 -31910.4748 3034.6034 0.0000 0.0000 5573.2538 -22793.5629 300.8893 -28366.8167 -22780.9517 297.9799 -330.3931 -300.5282 91295.0726 28.4733 28.2043 WRITING COORDINATES TO DCD FILE AT STEP 108750 PRESSURE: 108800 171.676 -208.788 298.641 -208.788 3.15912 13.5738 298.641 13.5738 657.505 GPRESSURE: 108800 229.793 -268.72 76.9054 -327.42 120.591 62.9524 716.572 203.247 567.13 PRESSAVG: 108800 67.166 70.5203 142.339 70.5203 -174.859 -121.506 142.339 -121.506 94.8045 GPRESSAVG: 108800 57.2247 71.9373 153.678 71.1988 -172.976 -107.894 148.299 -138.723 99.6496 ENERGY: 108800 60.7223 135.5975 316.9412 0.0000 -32059.1079 3178.7948 0.0000 0.0000 5503.3638 -22863.6883 297.1160 -28367.0521 -22848.4570 301.1717 277.4467 305.8379 90959.7595 -4.2962 -5.3674 PRESSURE: 108900 -116.839 -290.559 179.241 -290.559 -305.454 67.5307 179.241 67.5307 -227.625 GPRESSURE: 108900 -47.7077 -235.758 212.329 -183.12 -237.096 66.6213 123.047 157.827 -225.942 PRESSAVG: 108900 -168.629 -113.306 139.811 -113.306 -81.5813 31.0878 139.811 31.0878 182.49 GPRESSAVG: 108900 -167.7 -123.255 141.931 -111.073 -81.7242 22.0021 136.127 51.0662 178.514 ENERGY: 108900 53.6572 126.4882 307.8987 0.0000 -31981.0672 3059.6166 0.0000 0.0000 5523.3449 -22910.0616 298.1948 -28433.4065 -22897.3505 298.7003 -216.6394 -170.2485 91094.4199 -22.5734 -23.6367 PRESSURE: 109000 545.846 -90.7645 468.114 -90.7645 -69.7555 -114.98 468.114 -114.98 170.464 GPRESSURE: 109000 581.368 -22.0371 536.482 174.86 -62.5335 -39.5946 386.495 -334.637 231.037 PRESSAVG: 109000 118.403 -98.6695 103.398 -98.6695 -28.6918 44.4388 103.398 44.4388 -58.4615 GPRESSAVG: 109000 122.395 -93.8618 94.3846 -86.1212 -32.3375 44.6657 99.3522 31.5398 -60.2453 TIMING: 109000 CPU: 20580.7, 0.166378/step Wall: 28008.2, 0.32118/step, 34.9729 hours remaining, 22.358047 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: 109000 53.9714 142.4555 309.0464 0.0000 -32135.0682 3193.6336 0.0000 0.0000 5541.5113 -22894.4499 299.1756 -28435.9612 -22881.7594 298.8185 215.5179 249.9570 91053.8378 10.4164 9.9374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 109000 WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109100 -587.026 -144.571 -179.984 -144.571 -1162.74 0.479981 -179.984 0.479981 -166.266 GPRESSURE: 109100 -483.729 -69.1854 -203.586 -196.392 -1104.61 27.8991 -89.8082 33.5189 -229.372 PRESSAVG: 109100 294.866 -170.965 -103.522 -170.965 -175.989 -51.1655 -103.522 -51.1655 -100.779 GPRESSAVG: 109100 292.763 -159.094 -104.993 -185.398 -176.128 -51.6709 -94.0432 -44.1616 -101.081 ENERGY: 109100 63.2497 138.5215 305.7209 0.0000 -31921.0870 2973.5168 0.0000 0.0000 5509.6190 -22930.4591 297.4538 -28440.0781 -22917.6967 297.9990 -638.6770 -605.9048 91802.5220 6.0326 5.1848 PRESSURE: 109200 -150.91 103.905 -95.8644 103.905 -409.077 280.576 -95.8644 280.576 3.3038 GPRESSURE: 109200 -113.501 162.105 62.5084 153.662 -311.646 42.2 67.1406 375.802 -90.9138 PRESSAVG: 109200 8.15741 61.6475 143.589 61.6475 -290.529 -35.3537 143.589 -35.3537 160.317 GPRESSAVG: 109200 9.86589 56.7818 145.8 66.3359 -289.314 -30.2292 143.659 -43.7476 159.141 ENERGY: 109200 56.7453 126.8106 313.4473 0.0000 -32117.2315 3114.4585 0.0000 0.0000 5519.0306 -22986.7392 297.9619 -28505.7698 -22970.6348 296.7284 -185.5609 -172.0204 91460.7667 -40.6849 -40.1025 WRITING COORDINATES TO DCD FILE AT STEP 109250 PRESSURE: 109300 -479.35 37.6816 34.1169 37.6816 -93.9955 47.8582 34.1169 47.8582 -728.826 GPRESSURE: 109300 -464.822 -62.3603 71.7824 158.544 -90.4578 -144.568 96.0431 213.095 -683.5 PRESSAVG: 109300 139.819 -117.424 -12.5865 -117.424 -39.8875 34.9086 -12.5865 34.9086 -12.1534 GPRESSAVG: 109300 132.136 -117.015 -22.1454 -122.207 -41.2841 24.1159 -5.29729 38.6346 -0.868804 ENERGY: 109300 64.7610 135.7087 308.9972 0.0000 -32106.1131 3070.9730 0.0000 0.0000 5469.8443 -23055.8289 295.3064 -28525.6732 -23037.1633 298.0681 -434.0572 -412.9265 91955.5437 29.2593 29.9943 PRESSURE: 109400 243.624 83.5892 211.479 83.5892 -151.408 -147.901 211.479 -147.901 41.4532 GPRESSURE: 109400 178.284 38.8745 -28.2528 134.746 -67.6321 -42.3808 405.924 -342.839 78.7108 PRESSAVG: 109400 -34.533 24.3575 77.8271 24.3575 -11.8841 -68.3517 77.8271 -68.3517 28.8843 GPRESSAVG: 109400 -34.461 28.4645 81.7494 33.1463 -11.1046 -63.5736 67.0312 -74.2332 27.6833 ENERGY: 109400 61.7993 145.7789 310.9364 0.0000 -32330.4223 3199.3903 0.0000 0.0000 5545.5441 -23066.9732 299.3933 -28612.5173 -23053.9545 297.2402 44.5563 63.1209 91139.8662 -5.8443 -5.9608 PRESSURE: 109500 -63.7355 -67.7414 -64.8415 -67.7414 250.902 127.966 -64.8415 127.966 150.514 GPRESSURE: 109500 -8.32173 -34.4432 -57.5678 -108.672 136.375 6.59593 -93.6914 222.524 277.153 PRESSAVG: 109500 -247.365 117.295 -14.7962 117.295 108.117 73.0133 -14.7962 73.0133 142.52 GPRESSAVG: 109500 -244.975 107.879 -15.1466 115.007 106.446 74.3824 -21.667 77.2708 138.041 ENERGY: 109500 54.4327 146.7701 314.1685 0.0000 -32322.8980 3219.9352 0.0000 0.0000 5523.7370 -23063.8545 298.2160 -28587.5915 -23052.7182 297.8337 112.5600 135.0687 91069.4668 1.0906 -0.1623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109500 WRITING COORDINATES TO DCD FILE AT STEP 109500 WRITING COORDINATES TO RESTART FILE AT STEP 109500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 109500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109600 130.531 468.56 -324.207 468.56 34.2579 415.714 -324.207 415.714 -393.379 GPRESSURE: 109600 125 227.066 -432.429 696.406 79.5505 308.481 -320.142 335.96 -343.767 PRESSAVG: 109600 182.262 134.36 -50.8279 134.36 -61.25 -55.35 -50.8279 -55.35 -139.185 GPRESSAVG: 109600 180.501 137.165 -46.4438 130.352 -57.3583 -61.6418 -48.4832 -50.5499 -142.21 ENERGY: 109600 64.9523 148.9948 312.6429 0.0000 -32201.5156 3133.3379 0.0000 0.0000 5470.3998 -23071.1879 295.3364 -28541.5877 -23061.9208 297.8626 -76.1966 -46.4054 90770.3125 -6.0579 -6.3558 PRESSURE: 109700 -382.834 292.541 -82.6075 292.541 -36.5971 -140 -82.6075 -140 -82.5303 GPRESSURE: 109700 -391.38 380.018 29.7272 217.567 -51.8328 -193.239 -79.4898 -116.903 16.9922 PRESSAVG: 109700 -129.283 213.178 -197.338 213.178 164.775 -18.7248 -197.338 -18.7248 68.6412 GPRESSAVG: 109700 -127.205 221.867 -197.612 212.585 166.583 -10.0626 -194.19 -27.8513 66.4485 ENERGY: 109700 58.6561 135.3178 312.9868 0.0000 -32190.2651 3099.3139 0.0000 0.0000 5485.0159 -23098.9746 296.1255 -28583.9905 -23083.8667 297.4391 -167.3206 -142.0736 91354.4088 34.7109 35.2757 WRITING COORDINATES TO DCD FILE AT STEP 109750 PRESSURE: 109800 -29.8001 375.452 -25.96 375.452 -187.558 184.883 -25.96 184.883 571.673 GPRESSURE: 109800 130.298 386.779 -49.0535 348.704 -285.206 149.2 121.396 124.783 601.893 PRESSAVG: 109800 79.1767 -10.1952 -33.5717 -10.1952 -23.5651 89.6688 -33.5717 89.6688 8.87464 GPRESSAVG: 109800 81.167 -26.3872 -38.6611 -10.3437 -29.1991 86.2475 -37.5499 96.5322 12.3707 ENERGY: 109800 57.8091 152.9731 310.6157 0.0000 -32335.6585 3187.9859 0.0000 0.0000 5526.7877 -23099.4871 298.3807 -28626.2747 -23092.7932 296.1877 118.1050 148.9951 90637.1489 21.4954 21.4462 PRESSURE: 109900 -151.937 -176.828 186.576 -176.828 -596.669 243.694 186.576 243.694 200.335 GPRESSURE: 109900 -107.53 -96.7557 93.1555 -23.4265 -517.124 433.167 172.215 196.957 160.872 PRESSAVG: 109900 -6.37117 36.7198 19.8481 36.7198 -112.063 -67.2544 19.8481 -67.2544 -22.4559 GPRESSAVG: 109900 -6.84452 42.5672 23.9337 40.3777 -110.19 -59.2936 26.8042 -72.1751 -25.8243 ENERGY: 109900 65.6323 140.0622 308.5184 0.0000 -32252.4014 3124.6083 0.0000 0.0000 5496.6065 -23116.9737 296.7512 -28613.5802 -23102.0523 296.4363 -182.7571 -154.5942 91278.2952 -46.9633 -47.6196 PRESSURE: 110000 -252.629 270.066 -151.921 270.066 -30.8853 -235.703 -151.921 -235.703 211.202 GPRESSURE: 110000 -192.704 188.666 -120.991 109.794 -5.09464 -76.1718 -173.057 -319.013 224.824 PRESSAVG: 110000 -97.0115 239.897 119.344 239.897 -32.5096 112.907 119.344 112.907 87.523 GPRESSAVG: 110000 -101.597 239.266 117.37 226.762 -33.8162 100.805 117.725 123.309 91.542 TIMING: 110000 CPU: 20737.8, 0.157138/step Wall: 28285.2, 0.276975/step, 30.0825 hours remaining, 22.357742 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: 110000 52.5272 147.1147 311.5098 0.0000 -32390.4138 3149.4930 0.0000 0.0000 5461.5870 -23268.1820 294.8606 -28729.7690 -23258.8727 295.5790 -24.1042 9.0082 90296.7392 -13.9993 -14.6236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 110000 WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110100 -400.448 494.535 101.961 494.535 8.41559 143.489 101.961 143.489 -765.61 GPRESSURE: 110100 -277.102 314.321 91.5729 449.418 -3.10285 100.915 267.653 163.546 -780.877 PRESSAVG: 110100 -119.953 116.76 113.156 116.76 226.935 -55.5517 113.156 -55.5517 -204.692 GPRESSAVG: 110100 -118.129 119.773 119.71 123.505 225.438 -50.67 112.655 -56.3234 -207.43 ENERGY: 110100 56.0824 138.9890 307.1074 0.0000 -32160.7374 3051.2537 0.0000 0.0000 5388.6439 -23218.6609 290.9225 -28607.3049 -23206.3116 293.9238 -385.8806 -353.6940 91145.6947 -32.5702 -33.3735 LDB: ============= START OF LOAD BALANCING ============== 28321.3 LDB: ============== END OF LOAD BALANCING =============== 28321.3 LDB: ============= START OF LOAD BALANCING ============== 28333.5 LDB: TIME 28333.5 LOAD: AVG 9.91304 MAX 11.9851 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.16594 LDB: TIME 28333.5 LOAD: AVG 9.91304 MAX 10.4055 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.16594 LDB: ============== END OF LOAD BALANCING =============== 28333.5 PRESSURE: 110200 -49.9817 327.621 385.683 327.621 -17.9063 -185.181 385.683 -185.181 -49.6131 GPRESSURE: 110200 23.1595 369.794 267.296 440.59 26.5828 -30.9432 474.524 -287.093 -80.0314 PRESSAVG: 110200 8.73107 140.826 185.604 140.826 194.143 -46.5982 185.604 -46.5982 -238.275 GPRESSAVG: 110200 10.3557 131.449 181.87 157.684 188.748 -48.1453 184.124 -50.7459 -235.437 ENERGY: 110200 60.9903 149.4161 317.8301 0.0000 -32267.2393 3165.4654 0.0000 0.0000 5508.3844 -23065.1529 297.3871 -28573.5374 -23047.6189 297.2907 -39.1670 -10.0964 91069.7725 -11.8004 -12.1108 WRITING COORDINATES TO DCD FILE AT STEP 110250 PRESSURE: 110300 -527.996 150.88 354.065 150.88 -531.199 7.99903 354.065 7.99903 -419.597 GPRESSURE: 110300 -459.257 98.2607 389.036 151.9 -598.256 56.9304 36.8686 98.654 -288.244 PRESSAVG: 110300 71.8606 -10.3476 13.4261 -10.3476 -67.3483 26.8983 13.4261 26.8983 71.2679 GPRESSAVG: 110300 72.2577 -7.98891 3.83962 -11.3069 -64.6858 24.51 17.3869 31.1132 72.1896 ENERGY: 110300 60.4876 144.2334 322.1891 0.0000 -31974.9301 3024.2671 0.0000 0.0000 5448.8811 -22974.8719 294.1746 -28423.7530 -22966.5131 297.7374 -492.9308 -448.5856 91689.3337 25.2601 26.5871 PRESSURE: 110400 36.9856 123.928 62.4399 123.928 -51.7311 -185.311 62.4399 -185.311 551.125 GPRESSURE: 110400 54.5525 311.091 136.858 13.9037 41.7123 -62.906 -85.9112 -327.628 520.597 PRESSAVG: 110400 -60.5088 33.2735 106.644 33.2735 -11.4071 -3.40106 106.644 -3.40106 50.2002 GPRESSAVG: 110400 -57.1596 37.4896 108.689 16.4716 -10.3615 15.4098 111.438 -9.17308 42.1007 ENERGY: 110400 66.0563 131.5618 317.8119 0.0000 -32340.3406 3306.5057 0.0000 0.0000 5556.1219 -22962.2829 299.9644 -28518.4049 -22948.8748 299.1028 178.7933 205.6206 91375.1495 -7.2386 -8.4735 PRESSURE: 110500 -44.6788 92.2014 -151.802 92.2014 46.0594 -40.4466 -151.802 -40.4466 -110.301 GPRESSURE: 110500 -76.9783 0.525396 -339.291 41.7462 124.092 121.04 -150.748 -80.0301 -37.7745 PRESSAVG: 110500 40.5235 -101.217 -23.5561 -101.217 215.368 89.1977 -23.5561 89.1977 -172.767 GPRESSAVG: 110500 37.663 -101.602 -21.8858 -90.5722 211.327 71.9021 -27.4663 105.775 -168.22 ENERGY: 110500 53.8255 135.7937 312.4208 0.0000 -32088.2976 3152.8183 0.0000 0.0000 5457.8241 -22975.6152 294.6574 -28433.4393 -22967.2092 300.7553 -36.3067 3.1130 91515.6344 27.7080 26.9234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110500 WRITING COORDINATES TO DCD FILE AT STEP 110500 WRITING COORDINATES TO RESTART FILE AT STEP 110500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110600 -121.701 10.049 -693.791 10.049 -777.252 -127.175 -693.791 -127.175 301.761 GPRESSURE: 110600 -51.6784 172.503 -537.952 127.666 -604.65 -56.9225 -641.338 64.3198 228.969 PRESSAVG: 110600 -73.0891 -40.4238 -77.4866 -40.4238 121.078 -70.4615 -77.4866 -70.4615 -14.0376 GPRESSAVG: 110600 -71.1538 -38.4299 -73.9813 -40.8249 122.957 -66.6178 -72.4266 -84.3737 -19.6717 ENERGY: 110600 64.5715 139.6529 313.0913 0.0000 -32048.1332 3110.7158 0.0000 0.0000 5488.2694 -22931.8322 296.3011 -28420.1016 -22909.0124 296.5771 -199.0641 -142.4531 91551.4052 11.3172 10.7104 PRESSURE: 110700 414.039 -78.0132 220.002 -78.0132 158.939 -173.464 220.002 -173.464 90.0874 GPRESSURE: 110700 486.008 -78.0214 -27.8717 54.5357 159.549 -173.745 257.753 -113.541 126.812 PRESSAVG: 110700 145.902 -39.1743 -25.884 -39.1743 -119.08 -168.92 -25.884 -168.92 -87.3865 GPRESSAVG: 110700 139.951 -36.2618 -25.9577 -44.6146 -114.275 -167.247 -34.0991 -173.745 -85.2508 ENERGY: 110700 51.2998 132.5270 311.0048 0.0000 -32184.9294 3262.7105 0.0000 0.0000 5511.4837 -22915.9036 297.5544 -28427.3872 -22899.6404 298.8023 221.0217 257.4564 91693.0017 -20.1882 -19.8584 WRITING COORDINATES TO DCD FILE AT STEP 110750 PRESSURE: 110800 -27.0039 -448.502 -10.4878 -448.502 -384.285 183.079 -10.4878 183.079 470.438 GPRESSURE: 110800 -54.1581 -430.856 -130.632 -336.435 -194.513 88.7386 -140.935 354.116 435.768 PRESSAVG: 110800 10.3295 -22.7367 75.783 -22.7367 -14.2064 -8.31972 75.783 -8.31972 46.7244 GPRESSAVG: 110800 7.78826 -22.8574 78.5922 -9.37785 -17.8196 -6.14659 73.2093 -1.76134 50.1486 ENERGY: 110800 45.2622 145.4793 312.3485 0.0000 -32104.6526 3177.0744 0.0000 0.0000 5362.2378 -23062.2503 289.4969 -28424.4882 -23052.9193 298.5064 19.7165 62.3653 91745.5765 14.2825 13.3724 PRESSURE: 110900 107.062 -68.9085 -67.2935 -68.9085 -373.017 -214.849 -67.2935 -214.849 -676.284 GPRESSURE: 110900 177.53 -78.5028 9.84425 -93.8025 -279.237 -227.093 20.3472 -220.5 -650.608 PRESSAVG: 110900 85.7131 -276.429 80.7755 -276.429 -219.43 59.5585 80.7755 59.5585 39.4692 GPRESSAVG: 110900 83.8148 -273.502 71.8046 -286.632 -217.173 58.2262 94.9142 51.5079 34.2618 ENERGY: 110900 58.2552 141.4995 316.4531 0.0000 -32128.9832 3097.6096 0.0000 0.0000 5541.2700 -22973.8958 299.1625 -28515.1657 -22963.8666 295.4204 -314.0798 -250.7716 91504.5817 -31.4160 -33.0322 PRESSURE: 111000 100.592 -87.0831 -371.878 -87.0831 -196.403 310.544 -371.878 310.544 317.715 GPRESSURE: 111000 234.522 13.3891 -273.266 -242.547 -182.686 -105.322 -522.804 435.305 251.671 PRESSAVG: 111000 329.905 47.9944 -79.3069 47.9944 -358.688 154.422 -79.3069 154.422 37.6903 GPRESSAVG: 111000 327.158 44.3756 -66.6461 53.3205 -354.012 146.144 -99.7327 160.076 30.1989 TIMING: 111000 CPU: 20914.6, 0.176763/step Wall: 28498.5, 0.213338/step, 23.1116 hours remaining, 24.085770 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: 111000 69.1694 141.3720 316.3932 0.0000 -32269.0229 3163.2939 0.0000 0.0000 5561.7910 -23017.0033 300.2704 -28578.7943 -23000.3637 299.1563 73.9683 101.1691 90599.0053 2.9693 1.1147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE AT STEP 111000 WRITING COORDINATES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 111000 WRITING VELOCITIES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 111100 -182.092 -129.335 -169.322 -129.335 343.321 172.136 -169.322 172.136 -73.8206 GPRESSURE: 111100 -169.94 -78.4871 14.6703 -289.027 357.388 422.411 -290.807 236.888 43.3912 PRESSAVG: 111100 29.1353 105.918 -146.793 105.918 -4.80779 197.807 -146.793 197.807 -27.4853 GPRESSAVG: 111100 35.8429 103.367 -149.969 104.762 -16.7438 211.812 -138.065 190.452 -22.0331 ENERGY: 111100 60.6212 135.2970 317.4478 0.0000 -32165.0186 3141.3955 0.0000 0.0000 5538.7669 -22971.4903 299.0274 -28510.2572 -22959.4317 297.8847 29.1364 76.9461 90313.4967 -1.0526 -0.9780 PRESSURE: 111200 528.63 84.5852 66.2589 84.5852 332.138 26.6774 66.2589 26.6774 440.6 GPRESSURE: 111200 658.33 190.581 -33.5112 116.67 342.19 43.8517 51.5775 -92.0058 356.155 PRESSAVG: 111200 -126.475 -8.46292 -46.2206 -8.46292 123.402 135.196 -46.2206 135.196 -16.0944 GPRESSAVG: 111200 -132.873 -13.2266 -48.7066 -5.70343 130.758 125.78 -38.8358 133.446 -17.6828 ENERGY: 111200 61.1955 131.7315 318.3806 0.0000 -32208.7806 3201.4297 0.0000 0.0000 5532.5831 -22963.4603 298.6935 -28496.0433 -22953.1934 297.9666 433.7895 452.2253 90241.3038 -6.3892 -6.5992 WRITING COORDINATES TO DCD FILE AT STEP 111250 PRESSURE: 111300 116.052 -632.339 283.945 -632.339 517.661 72.0599 283.945 72.0599 -229.064 GPRESSURE: 111300 -43.6231 -570.874 455.066 -485.712 700.785 50.1254 142.665 26.799 -157.772 PRESSAVG: 111300 57.7019 -165.365 -77.8299 -165.365 -120.699 117.443 -77.8299 117.443 25.5622 GPRESSAVG: 111300 60.6163 -160.935 -78.691 -153.348 -120.425 117.29 -76.1836 124.878 21.006 ENERGY: 111300 57.9482 142.0639 315.1498 0.0000 -32107.6754 3180.9909 0.0000 0.0000 5428.6466 -22982.8760 293.0822 -28411.5225 -22968.5424 297.4429 134.8830 166.4635 91123.5062 -12.4784 -12.9343 PRESSURE: 111400 6.38911 -68.3852 58.3254 -68.3852 -177.725 -202.237 58.3254 -202.237 -14.2154 GPRESSURE: 111400 -48.6065 -242.428 335.514 56.702 -38.1341 -97.6925 -38.3338 -362.265 -1.59153 PRESSAVG: 111400 164.713 -47.8584 -18.3423 -47.8584 30.5005 138.345 -18.3423 138.345 -137.759 GPRESSAVG: 111400 164.061 -49.288 -7.25014 -61.722 31.1521 152.385 -25.7475 136.648 -138.289 ENERGY: 111400 62.0304 141.2354 314.6345 0.0000 -32130.9382 3137.7666 0.0000 0.0000 5555.2977 -22919.9736 299.9199 -28475.2713 -22906.5437 298.5552 -61.8504 -29.4441 91324.5735 19.1514 18.9749 PRESSURE: 111500 -195.979 -142.514 -150.246 -142.514 -31.9703 206.831 -150.246 206.831 -103.4 GPRESSURE: 111500 -164.089 131.984 -221.721 -197.638 -25.1953 126.263 -165.3 273.951 -53.5698 PRESSAVG: 111500 21.215 -112.326 203.265 -112.326 51.0007 125.275 203.265 125.275 -127.905 GPRESSAVG: 111500 16.132 -100.359 184.529 -106.022 55.1957 119.973 213.356 123.823 -130.09 ENERGY: 111500 53.9107 147.1445 317.3176 0.0000 -32019.1436 3088.3878 0.0000 0.0000 5506.5135 -22905.8695 297.2861 -28412.3830 -22894.0193 297.2934 -110.4497 -80.9513 91010.2044 -18.5631 -19.5873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111500 WRITING COORDINATES TO DCD FILE AT STEP 111500 WRITING COORDINATES TO RESTART FILE AT STEP 111500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 111500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 111600 403.999 386.257 357.018 386.257 71.2748 281.955 357.018 281.955 7.74758 GPRESSURE: 111600 373.471 307.458 158.273 354.114 58.8413 259.304 675.291 159.77 169.325 PRESSAVG: 111600 43.3616 144.806 25.8432 144.806 197.807 106.609 25.8432 106.609 -78.4636 GPRESSAVG: 111600 49.5584 132.767 34.1399 140.284 190.993 99.7823 19.9738 103.992 -79.3316 ENERGY: 111600 69.9722 156.3422 319.0185 0.0000 -32044.7129 3150.8113 0.0000 0.0000 5461.0224 -22887.5463 294.8301 -28348.5687 -22880.5599 299.6535 161.0070 200.5456 90685.2689 54.2349 53.7400 PRESSURE: 111700 307.801 -364.211 -71.2869 -364.211 -58.569 -149.341 -71.2869 -149.341 -87.9942 GPRESSURE: 111700 398.788 -340.696 158.785 -447.458 -76.3725 -243.778 -221.904 -46.3258 -25.3869 PRESSAVG: 111700 180.522 136.984 215.576 136.984 -160.394 29.6823 215.576 29.6823 -98.3052 GPRESSAVG: 111700 182.31 138.24 223.461 138.458 -161.58 29.4456 210.37 15.5096 -96.6124 ENERGY: 111700 59.8488 158.1799 315.0402 0.0000 -32085.1248 3146.9485 0.0000 0.0000 5577.6433 -22827.4641 301.1263 -28405.1074 -22819.8969 301.2663 53.7461 99.0097 90923.8023 -26.0590 -25.2941 WRITING COORDINATES TO DCD FILE AT STEP 111750 PRESSURE: 111800 -732.039 29.0179 -104.6 29.0179 -682.423 357.576 -104.6 357.576 -116.452 GPRESSURE: 111800 -837.108 120.036 -289.082 -43.1753 -533.595 265.105 -163.866 246.561 -29.0933 PRESSAVG: 111800 144.096 -3.34053 -16.3645 -3.34053 44.3648 84.5018 -16.3645 84.5018 -170.169 GPRESSAVG: 111800 143.391 -7.08581 -25.3054 -10.2081 40.3793 78.0723 -2.71148 101.997 -167.014 ENERGY: 111800 66.3586 155.0082 309.3525 0.0000 -31901.2886 2974.1577 0.0000 0.0000 5514.0855 -22882.3261 297.6949 -28396.4116 -22872.5673 299.4368 -510.3045 -466.5988 91090.3918 6.0975 5.5855 PRESSURE: 111900 -723.924 -6.16055 -117.767 -6.16055 -494.177 44.9792 -117.767 44.9792 33.204 GPRESSURE: 111900 -721.193 -32.6916 -85.4313 153.531 -396.787 -55.5041 -296.75 242.012 71.9452 PRESSAVG: 111900 183.145 104.101 109.917 104.101 -178.898 -14.3596 109.917 -14.3596 72.9008 GPRESSAVG: 111900 180.056 105.762 116.666 112.462 -174.211 -16.149 103.734 -13.2698 69.9026 ENERGY: 111900 70.0800 134.6011 319.3242 0.0000 -32015.9380 3054.1082 0.0000 0.0000 5472.5639 -22965.2605 295.4532 -28437.8244 -22953.4561 299.9371 -394.9656 -348.6784 91272.4983 25.7161 25.2492 PRESSURE: 112000 -350.959 359.405 150.716 359.405 -247.922 -391.949 150.716 -391.949 -297.734 GPRESSURE: 112000 -178.045 297.458 43.9788 312.337 -297.397 -332.2 192.674 -445.191 -333.357 PRESSAVG: 112000 -51.1706 36.8354 -178.901 36.8354 -8.54351 113.386 -178.901 113.386 89.297 GPRESSAVG: 112000 -54.1695 39.2871 -174.885 28.4451 -8.49149 119.69 -191.486 108.598 94.9037 TIMING: 112000 CPU: 21104.2, 0.189616/step Wall: 28739.9, 0.241379/step, 26.0823 hours remaining, 24.546646 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: 112000 70.9024 138.0788 309.6189 0.0000 -32136.9208 3104.2290 0.0000 0.0000 5584.7876 -22929.3041 301.5120 -28514.0917 -22925.1787 297.9030 -298.8718 -269.5998 91114.4247 9.8610 10.7476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE AT STEP 112000 WRITING COORDINATES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 112000 WRITING VELOCITIES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112100 -116.082 126.006 -330.729 126.006 168.723 -196.551 -330.729 -196.551 -165.996 GPRESSURE: 112100 -120.744 243.975 -411.91 97.5692 106.762 -110.791 -308.813 -235.001 -7.20745 PRESSAVG: 112100 163.229 52.3609 -52.8918 52.3609 -122.198 -18.1036 -52.8918 -18.1036 -39.7942 GPRESSAVG: 112100 172.521 53.4543 -52.3837 51.7904 -121.719 -23.6472 -44.9202 -14.3242 -46.9394 ENERGY: 112100 58.8459 147.6950 316.3357 0.0000 -32238.0792 3187.7431 0.0000 0.0000 5499.1913 -23028.2681 296.8908 -28527.4595 -23009.2380 296.6992 -37.7847 -7.0632 91403.6484 0.4123 1.2876 LDB: ============= START OF LOAD BALANCING ============== 28771.9 LDB: ============== END OF LOAD BALANCING =============== 28771.9 LDB: ============= START OF LOAD BALANCING ============== 28790.2 LDB: TIME 28790.2 LOAD: AVG 14.9825 MAX 17.7306 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 5.7654 LDB: TIME 28790.2 LOAD: AVG 14.9825 MAX 15.6988 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 5.7654 LDB: ============== END OF LOAD BALANCING =============== 28790.2 PRESSURE: 112200 -333.313 -106.136 174.445 -106.136 -274.848 -286.963 174.445 -286.963 -613.044 GPRESSURE: 112200 -245.77 -8.34698 243.019 -147.327 -119.664 -239.251 254.576 -251.061 -743.309 PRESSAVG: 112200 13.5754 48.7222 54.2783 48.7222 -115.312 -33.412 54.2783 -33.412 95.9627 GPRESSAVG: 112200 20.0045 56.8276 47.88 45.188 -116.373 -27.459 58.8205 -45.4776 94.4175 ENERGY: 112200 67.5240 138.3667 312.5088 0.0000 -32164.4062 3111.6223 0.0000 0.0000 5527.3389 -23007.0455 298.4104 -28534.3844 -22998.0103 296.6743 -407.0682 -369.5809 91562.8203 -1.9246 -0.6502 WRITING COORDINATES TO DCD FILE AT STEP 112250 PRESSURE: 112300 373.398 -317.147 -226.427 -317.147 -334.631 163.784 -226.427 163.784 823.719 GPRESSURE: 112300 430.092 -295.046 -86.5999 -241.063 -282.064 -42.4152 -261.999 151.962 834.351 PRESSAVG: 112300 -126.97 -125.604 -33.8778 -125.604 -123.04 -67.3354 -33.8778 -67.3354 197.344 GPRESSAVG: 112300 -131.388 -133.117 -37.3182 -121.108 -120.101 -70.7613 -37.9465 -59.0871 200.777 ENERGY: 112300 65.2138 140.7054 317.2428 0.0000 -32162.7573 3237.2538 0.0000 0.0000 5497.1319 -22905.2096 296.7796 -28402.3415 -22896.5387 297.8455 287.4957 327.4596 91555.5875 -17.5554 -16.9043 PRESSURE: 112400 869.967 -146.226 173.605 -146.226 670.004 -72.8901 173.605 -72.8901 594.187 GPRESSURE: 112400 987.563 -176.425 95.8385 134.853 645.518 -36.5174 248.78 54.9187 573.545 PRESSAVG: 112400 -115.838 -59.8306 111.894 -59.8306 153.918 108.505 111.894 108.505 -57.8205 GPRESSAVG: 112400 -115.464 -57.7769 108.981 -59.9929 154.757 112.993 120.892 116.449 -54.2371 ENERGY: 112400 40.8448 158.8001 315.5338 0.0000 -32354.1927 3345.8961 0.0000 0.0000 5615.9763 -22877.1417 303.1958 -28493.1179 -22863.8055 298.0432 711.3860 735.5421 91013.6039 -6.5801 -4.9813 PRESSURE: 112500 -251.838 331.596 -25.0339 331.596 -273.157 42.499 -25.0339 42.499 22.4382 GPRESSURE: 112500 -197.33 361.632 -9.89666 371.712 -313.473 233.554 -186.396 -14.1897 161.851 PRESSAVG: 112500 88.1949 -70.9359 73.1597 -70.9359 -47.4457 -49.862 73.1597 -49.862 63.2235 GPRESSAVG: 112500 88.074 -75.6117 71.2984 -74.7781 -44.9331 -43.2492 64.5538 -68.3057 61.2011 ENERGY: 112500 45.1231 129.9366 312.2613 0.0000 -31851.4540 3017.4613 0.0000 0.0000 5456.3278 -22890.3440 294.5767 -28346.6718 -22877.5810 298.9544 -167.5191 -116.3176 91519.8041 34.6576 34.7807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112500 WRITING COORDINATES TO DCD FILE AT STEP 112500 WRITING COORDINATES TO RESTART FILE AT STEP 112500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 112500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112600 -200.181 -139.649 -251.51 -139.649 -311.526 89.3499 -251.51 89.3499 -112.675 GPRESSURE: 112600 -67.538 -309.88 -172.188 -17.5516 -318.491 64.9526 -174.406 -29.9324 -129.958 PRESSAVG: 112600 72.6487 -156.65 -41.6974 -156.65 -98.8422 4.85625 -41.6974 4.85625 70.9013 GPRESSAVG: 112600 74.2874 -158.35 -32.6019 -159.369 -97.9907 -4.25741 -38.3346 8.5005 69.7446 ENERGY: 112600 64.8379 153.8860 307.9499 0.0000 -32080.1428 3112.0345 0.0000 0.0000 5555.3521 -22886.0823 299.9228 -28441.4344 -22868.8474 298.9086 -208.1276 -171.9957 91202.6795 14.9026 15.3471 PRESSURE: 112700 738.939 217.218 -109.929 217.218 -69.2854 167.448 -109.929 167.448 274.021 GPRESSURE: 112700 683.244 112.626 59.9171 454.45 71.8857 14.4869 -230.291 64.3235 313.666 PRESSAVG: 112700 27.621 -32.0769 4.93963 -32.0769 30.347 90.1057 4.93963 90.1057 -193.227 GPRESSAVG: 112700 19.7526 -37.8417 2.75214 -27.3812 31.5764 96.1411 11.5131 91.6859 -188.855 ENERGY: 112700 52.0363 141.8255 311.8354 0.0000 -32236.1240 3226.6219 0.0000 0.0000 5555.5914 -22948.2134 299.9357 -28503.8048 -22932.8919 299.5467 314.5583 356.2650 90917.6314 -45.0863 -45.8419 WRITING COORDINATES TO DCD FILE AT STEP 112750 PRESSURE: 112800 571.446 437.788 47.5588 437.788 -418.53 -88.8016 47.5588 -88.8016 -475.511 GPRESSURE: 112800 582.406 298.049 50.6794 541.921 -346.563 -66.3315 54.6998 -74.1292 -418.978 PRESSAVG: 112800 130.147 171.155 3.53477 171.155 -74.3289 -21.2136 3.53477 -21.2136 -89.6451 GPRESSAVG: 112800 138.982 175.774 8.23879 172.112 -82.4194 -27.1569 -8.08531 -20.4324 -90.2249 ENERGY: 112800 61.0710 147.4098 315.6872 0.0000 -32088.7478 3146.3025 0.0000 0.0000 5521.8507 -22896.4267 298.1141 -28418.2774 -22887.2362 298.1360 -107.5317 -61.0451 91802.0285 -11.2756 -11.2209 PRESSURE: 112900 -25.1737 40.8093 -271.549 40.8093 121.189 -58.6677 -271.549 -58.6677 -114.202 GPRESSURE: 112900 92.232 -140.487 -344.911 74.0972 88.8669 10.29 -277.816 2.89329 -116.858 PRESSAVG: 112900 252.682 -52.4958 -172.689 -52.4958 -78.7878 28.743 -172.689 28.743 -136.76 GPRESSAVG: 112900 258.067 -45.7798 -176.949 -64.8153 -80.4757 25.2084 -158.513 39.7388 -140.489 ENERGY: 112900 54.5864 136.9815 313.0857 0.0000 -31986.1042 3081.3754 0.0000 0.0000 5519.9909 -22880.0844 298.0137 -28400.0753 -22860.8717 298.5084 -6.0623 21.4138 91365.4506 12.3779 12.3674 PRESSURE: 113000 -123.883 -108.174 -217.162 -108.174 -173.006 54.5791 -217.162 54.5791 170.578 GPRESSURE: 113000 -16.1083 -52.9126 -133.712 -163.406 -79.3265 219.442 -336.051 145.91 52.7323 PRESSAVG: 113000 -5.13023 -11.7787 -43.5991 -11.7787 82.2978 -62.3171 -43.5991 -62.3171 -116.072 GPRESSAVG: 113000 -8.80464 -27.7925 -37.8495 -11.5584 83.4682 -61.8452 -62.1657 -63.4838 -113.622 TIMING: 113000 CPU: 21317.3, 0.213133/step Wall: 29017.3, 0.277404/step, 29.898 hours remaining, 25.764389 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: 113000 72.5743 142.8141 310.9126 0.0000 -32153.8871 3154.8845 0.0000 0.0000 5671.6758 -22801.0258 306.2029 -28472.7017 -22788.0552 301.3254 -42.1036 -14.2342 91107.9203 -12.9682 -12.9860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 113000 WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113100 -296.455 -231.314 306.215 -231.314 -228.905 -175.419 306.215 -175.419 -319.738 GPRESSURE: 113100 -232.729 -236.184 246.58 -195 -171.817 -113.685 185.054 -354.702 -382.84 PRESSAVG: 113100 59.0155 -153.65 40.6708 -153.65 97.3137 -38.6087 40.6708 -38.6087 -76.3267 GPRESSAVG: 113100 60.4651 -139.079 38.7195 -155.212 99.446 -35.3013 50.4221 -50.1372 -77.4209 ENERGY: 113100 67.3880 146.8147 313.4564 0.0000 -31996.1717 3051.5361 0.0000 0.0000 5596.7523 -22820.2242 302.1579 -28416.9765 -22807.5187 302.1436 -281.6994 -262.4621 91155.6353 26.6675 27.4967 PRESSURE: 113200 620.005 -266.856 -63.2489 -266.856 204.507 -67.9263 -63.2489 -67.9263 -144.682 GPRESSURE: 113200 608.568 -347.13 49.3855 -255.896 247.988 -34.3838 -158.267 -54.34 -71.4932 PRESSAVG: 113200 15.1877 -50.1794 -9.65232 -50.1794 57.8967 4.62557 -9.65232 4.62557 -218.573 GPRESSAVG: 113200 17.8068 -53.0616 -5.18939 -46.1416 51.2847 4.79248 -13.1657 11.2229 -212.889 ENERGY: 113200 53.6961 138.0658 317.8302 0.0000 -32145.5133 3199.1980 0.0000 0.0000 5621.2377 -22815.4855 303.4798 -28436.7231 -22806.9295 301.6531 226.6101 261.6876 90869.8602 -48.4961 -47.9325 WRITING COORDINATES TO DCD FILE AT STEP 113250 PRESSURE: 113300 -757.377 -360.661 286.169 -360.661 -480.478 -152.983 286.169 -152.983 -254.242 GPRESSURE: 113300 -621.469 -359.482 238.126 -319.928 -500.193 -247.232 215.126 -18.3019 -258.811 PRESSAVG: 113300 61.8999 -45.1973 -95.8193 -45.1973 132.79 57.2209 -95.8193 57.2209 -107.302 GPRESSAVG: 113300 58.4691 -49.9694 -97.5461 -32.6623 139.84 55.7981 -104.18 57.3201 -115.015 ENERGY: 113300 58.5331 132.7514 313.0128 0.0000 -31986.7462 3000.0133 0.0000 0.0000 5591.6107 -22890.8248 301.8803 -28482.4356 -22882.9475 302.2962 -497.3658 -460.1577 91417.9170 29.1294 27.7649 PRESSURE: 113400 78.1346 -263.984 -144.119 -263.984 -114.81 25.2083 -144.119 25.2083 486.822 GPRESSURE: 113400 71.9385 -213.813 9.3465 -116.228 -0.84684 -49.3626 -257.437 56.2338 464.366 PRESSAVG: 113400 24.1122 -32.9254 -35.0209 -32.9254 -118.599 -93.2621 -35.0209 -93.2621 75.5658 GPRESSAVG: 113400 25.5173 -24.0646 -32.4299 -42.7619 -123.124 -95.5435 -27.0894 -87.7372 76.4133 ENERGY: 113400 61.3714 138.4389 320.0742 0.0000 -32095.6629 3165.1523 0.0000 0.0000 5572.2110 -22838.4151 300.8330 -28410.6261 -22826.3837 300.8212 150.0489 178.4858 90914.8946 -6.3071 -7.0643 PRESSURE: 113500 549.265 -106.201 -338.771 -106.201 238.811 98.2722 -338.771 98.2722 -21.5599 GPRESSURE: 113500 775.388 -182.292 -355.274 -297.926 69.7988 100.818 -456.235 283.121 21.3801 PRESSAVG: 113500 -33.9823 -99.0016 2.76898 -99.0016 -25.7896 196.245 2.76898 196.245 -11.3753 GPRESSAVG: 113500 -36.02 -112.29 -11.1682 -97.5372 -26.6479 187.983 10.9613 199.691 -7.98005 ENERGY: 113500 53.0094 144.2708 315.0814 0.0000 -32199.9940 3250.3383 0.0000 0.0000 5637.9741 -22799.3199 304.3834 -28437.2940 -22784.6265 300.7474 255.5052 288.8556 91611.9036 -23.7157 -23.5493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113500 WRITING COORDINATES TO DCD FILE AT STEP 113500 WRITING COORDINATES TO RESTART FILE AT STEP 113500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 113500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113600 -563.812 -250.4 57.3849 -250.4 100.444 -125.613 57.3849 -125.613 9.76387 GPRESSURE: 113600 -457.818 -297.352 75.3497 -6.05925 92.6472 -16.4244 33.6338 -95.0282 3.9654 PRESSAVG: 113600 -135.129 -49.0605 -177.728 -49.0605 194.631 52.8749 -177.728 52.8749 -44.2521 GPRESSAVG: 113600 -138.066 -47.1373 -168.892 -42.1026 194.417 63.2854 -183.648 40.6135 -42.7983 ENERGY: 113600 63.7159 128.0573 315.8389 0.0000 -32002.9527 3095.6830 0.0000 0.0000 5544.9412 -22854.7163 299.3607 -28399.6576 -22845.7798 303.3922 -151.2014 -120.4019 91320.1178 5.0835 4.5177 PRESSURE: 113700 -434.699 24.6928 118.733 24.6928 -105.625 -165.118 118.733 -165.118 -873.696 GPRESSURE: 113700 -492.554 84.6573 175.506 26.345 -75.7589 -200.494 -72.4693 19.2949 -744.468 PRESSAVG: 113700 -6.75463 -88.0311 41.2313 -88.0311 -64.5883 26.7508 41.2313 26.7508 -11.8094 GPRESSAVG: 113700 -2.49858 -88.4491 37.2851 -104.286 -65.1003 13.2437 45.2402 45.8596 -14.837 ENERGY: 113700 57.0840 140.7411 310.6012 0.0000 -31965.2489 2985.2418 0.0000 0.0000 5556.0180 -22915.5628 299.9587 -28471.5808 -22903.1059 300.3475 -471.3398 -437.5936 91468.5688 -27.7174 -27.4786 WRITING COORDINATES TO DCD FILE AT STEP 113750 PRESSURE: 113800 418.887 -168.974 -243.696 -168.974 182.544 62.0728 -243.696 62.0728 346.863 GPRESSURE: 113800 450.794 -203.276 -228.912 -103.026 224.827 -83.483 -51.3061 327.703 347.224 PRESSAVG: 113800 23.9861 4.67825 -8.20076 4.67825 56.8556 -101.844 -8.20076 -101.844 19.7279 GPRESSAVG: 113800 24.7763 8.14517 -15.7723 3.93225 60.6653 -91.1603 -7.22771 -114.422 14.0426 ENERGY: 113800 46.2852 153.1918 314.4597 0.0000 -32246.7571 3153.8691 0.0000 0.0000 5584.0229 -22994.9284 301.4707 -28578.9513 -22979.9818 298.8275 316.0979 340.9484 90398.4367 33.5232 33.1614 PRESSURE: 113900 -114.793 290.286 -10.102 290.286 -717.098 -218.557 -10.102 -218.557 1088.67 GPRESSURE: 113900 -156.412 326.262 6.96505 310.22 -636.632 -355.006 94.9261 -110.884 1114.97 PRESSAVG: 113900 -123.821 10.3152 -19.8159 10.3152 -70.9341 -11.6073 -19.8159 -11.6073 210.254 GPRESSAVG: 113900 -124.294 17.8321 -13.6298 15.3818 -73.1182 -9.937 -30.3898 -18.7017 212.153 ENERGY: 113900 63.9258 138.5830 306.5163 0.0000 -32033.1705 3084.7195 0.0000 0.0000 5493.4731 -22945.9528 296.5821 -28439.4259 -22924.9016 297.4179 85.5943 107.3071 90641.5146 5.1665 4.9137 PRESSURE: 114000 846.286 -257.965 -366.209 -257.965 523.779 -6.39647 -366.209 -6.39647 376.77 GPRESSURE: 114000 951.518 -222.285 -301.361 16.5004 526.964 -126.601 -396.687 85.0746 336.057 PRESSAVG: 114000 83.9509 -13.0867 -136.497 -13.0867 -231.175 -0.330086 -136.497 -0.330086 185.134 GPRESSAVG: 114000 86.0992 -30.0266 -131.827 -7.18554 -231.72 5.23022 -134.48 10.4088 188.763 TIMING: 114000 CPU: 21532.9, 0.215537/step Wall: 29310.8, 0.293521/step, 31.5535 hours remaining, 25.835892 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: 114000 56.5923 146.1780 308.2809 0.0000 -32223.3110 3289.2265 0.0000 0.0000 5472.5547 -22950.4786 295.4527 -28423.0333 -22940.0154 296.7995 582.2782 604.8464 90615.3544 12.6366 14.3808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE AT STEP 114000 WRITING COORDINATES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 114000 WRITING VELOCITIES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 114100 836.242 23.0203 -222.168 23.0203 -107.596 308.951 -222.168 308.951 354.479 GPRESSURE: 114100 916.92 -35.5231 -316.072 -15.3767 -6.09158 198.21 -162.899 421.215 333.823 PRESSAVG: 114100 97.9128 -125.224 41.0853 -125.224 -159.573 112.977 41.0853 112.977 1.3671 GPRESSAVG: 114100 100.509 -115.08 27.4691 -139.636 -159.576 103.558 44.7112 110.444 -1.76389 ENERGY: 114100 64.5790 140.1130 307.7152 0.0000 -32233.5267 3253.9839 0.0000 0.0000 5569.9950 -22897.1406 300.7133 -28467.1356 -22885.1309 299.0291 361.0420 414.8838 90813.1451 -20.0978 -20.2772 LDB: ============= START OF LOAD BALANCING ============== 29347.3 LDB: ============== END OF LOAD BALANCING =============== 29347.3 LDB: ============= START OF LOAD BALANCING ============== 29365.4 LDB: TIME 29365.4 LOAD: AVG 13.8385 MAX 20.5639 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 5.00363 LDB: TIME 29365.4 LOAD: AVG 13.8385 MAX 14.1561 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 5.00363 LDB: ============== END OF LOAD BALANCING =============== 29365.4 PRESSURE: 114200 312.925 115.028 85.7298 115.028 95.7223 314.072 85.7298 314.072 -426.654 GPRESSURE: 114200 335.494 66.0268 68.0133 109.64 137.414 356.173 243.582 -58.5679 -389.181 PRESSAVG: 114200 20.6589 93.3731 10.7207 93.3731 -34.2322 126.163 10.7207 126.163 104.449 GPRESSAVG: 114200 17.453 91.4299 14.9463 97.5955 -36.734 122.187 1.13138 125.52 111.641 ENERGY: 114200 54.1019 146.9771 313.3578 0.0000 -32112.2826 3113.3778 0.0000 0.0000 5559.5473 -22924.9207 300.1493 -28484.4680 -22917.4620 298.9762 -6.0023 27.9091 90946.0476 30.2918 30.7866 WRITING COORDINATES TO DCD FILE AT STEP 114250 PRESSURE: 114300 -142.385 -49.6393 -26.9827 -49.6393 -211.973 -176.449 -26.9827 -176.449 131.769 GPRESSURE: 114300 -231.775 138.605 -194.442 116.985 -14.1326 -30.6422 146.083 -369.78 109.289 PRESSAVG: 114300 27.0113 107.657 -84.076 107.657 -110.99 4.06469 -84.076 4.06469 133.636 GPRESSAVG: 114300 29.0191 96.1068 -78.0712 124.485 -113.76 9.54882 -84.6428 -1.89896 133.389 ENERGY: 114300 62.2825 160.9921 307.7824 0.0000 -32058.8164 3099.1864 0.0000 0.0000 5553.4801 -22875.0931 299.8217 -28428.5732 -22862.4698 299.6647 -74.1964 -45.5396 91101.1018 16.5523 16.2162 PRESSURE: 114400 -337.305 -177.029 -346.243 -177.029 -609.448 -552.847 -346.243 -552.847 424.726 GPRESSURE: 114400 -220.007 -28.6639 -260.008 -398.993 -660.98 -690.862 -360.296 -535.06 445.49 PRESSAVG: 114400 -1.97201 -97.3435 -146.551 -97.3435 -202.991 -39.5256 -146.551 -39.5256 181.319 GPRESSAVG: 114400 0.21129 -91.5608 -149.089 -114.903 -195.626 -42.6465 -136.434 -28.7642 175.268 ENERGY: 114400 68.5303 155.0914 310.6272 0.0000 -32185.7211 3129.4147 0.0000 0.0000 5604.6172 -22917.4403 302.5825 -28522.0575 -22906.6465 298.7525 -174.0091 -145.1653 91203.6034 -7.8814 -6.7155 PRESSURE: 114500 284.239 220.691 -78.2108 220.691 163.979 295.25 -78.2108 295.25 214.733 GPRESSURE: 114500 280.032 348.271 -42.8412 87.6374 192.376 266.579 -92.6814 310.799 285.474 PRESSAVG: 114500 -41.5856 -37.7165 -12.9349 -37.7165 -50.9539 -15.6113 -12.9349 -15.6113 153.77 GPRESSAVG: 114500 -38.8776 -43.5953 -14.1655 -27.2991 -52.8746 -6.77402 -18.6102 -19.5699 155.92 ENERGY: 114500 51.6038 147.5180 310.0355 0.0000 -32170.9129 3199.6275 0.0000 0.0000 5551.3641 -22910.7640 299.7075 -28462.1281 -22904.4322 299.6253 220.9837 252.6271 91023.5980 20.4101 21.3893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114500 WRITING COORDINATES TO DCD FILE AT STEP 114500 WRITING COORDINATES TO RESTART FILE AT STEP 114500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 114500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 114600 354.518 230.461 -302.988 230.461 199.458 -271.762 -302.988 -271.762 460.487 GPRESSURE: 114600 306.842 335.534 -460.481 43.415 213.509 -317.477 -2.65512 -185.903 623.459 PRESSAVG: 114600 51.2641 -85.0161 -70.8132 -85.0161 3.06521 161.796 -70.8132 161.796 -82.3903 GPRESSAVG: 114600 41.1326 -78.2157 -70.5691 -87.6945 9.22892 156.309 -67.8037 156.299 -81.0983 ENERGY: 114600 63.1500 135.6004 315.5190 0.0000 -32066.5130 3251.9642 0.0000 0.0000 5422.4610 -22877.8185 292.7483 -28300.2794 -22874.0936 299.9822 338.1544 381.2698 91227.9010 -9.3536 -10.2456 PRESSURE: 114700 189.015 -154.446 318.663 -154.446 -253.437 26.1565 318.663 26.1565 -143.081 GPRESSURE: 114700 270.671 -29.4371 312.567 -66.5418 -220.587 39.3142 231.769 -108.008 -129.938 PRESSAVG: 114700 -12.2151 -23.7523 8.95231 -23.7523 51.0818 29.1595 8.95231 29.1595 36.9213 GPRESSAVG: 114700 -10.0677 -20.8067 -2.2124 -22.5727 45.4682 38.4133 10.8111 38.2916 40.1655 ENERGY: 114700 48.4880 139.9336 314.5060 0.0000 -31911.1999 3088.8612 0.0000 0.0000 5462.5909 -22856.8202 294.9148 -28319.4111 -22841.8181 298.0387 -69.1678 -26.6181 91413.7567 25.2627 25.1887 WRITING COORDINATES TO DCD FILE AT STEP 114750 PRESSURE: 114800 143.174 -210.333 -16.9956 -210.333 127.936 106.354 -16.9956 106.354 366.324 GPRESSURE: 114800 220.7 -186.638 -49.2464 -102.459 29.6318 -25.7486 -136.828 147.321 457.657 PRESSAVG: 114800 -29.2179 -60.4821 8.43711 -60.4821 178.496 59.7823 8.43711 59.7823 -128.277 GPRESSAVG: 114800 -26.0913 -67.3704 26.1898 -58.9619 183.224 47.6427 -6.01612 58.2684 -131.817 ENERGY: 114800 43.4143 150.1154 311.7598 0.0000 -32092.6668 3114.8414 0.0000 0.0000 5607.2974 -22865.2385 302.7272 -28472.5359 -22851.4327 299.6164 212.4781 235.9963 90923.8837 7.0002 8.4386 PRESSURE: 114900 -93.6348 226.288 -64.0186 226.288 72.3738 131.892 -64.0186 131.892 -90.9493 GPRESSURE: 114900 -95.5475 253.122 46.3521 461.565 159.562 106.572 -158.103 152.494 -131.547 PRESSAVG: 114900 0.508059 -56.9472 -84.5287 -56.9472 -46.5474 96.4768 -84.5287 96.4768 109.036 GPRESSAVG: 114900 -1.58427 -49.7995 -90.3214 -53.8636 -47.915 106.985 -77.0655 95.8604 110.936 ENERGY: 114900 59.7091 125.2594 315.3072 0.0000 -32119.9998 3165.5282 0.0000 0.0000 5574.2886 -22879.9073 300.9451 -28454.1959 -22871.9010 299.7092 -37.4035 -22.5109 91311.3177 20.9989 20.4791 PRESSURE: 115000 -649.522 -76.3849 -233.349 -76.3849 158.624 -169.256 -233.349 -169.256 249.666 GPRESSURE: 115000 -432.964 -5.40089 -239.368 -35.6561 67.9716 190.663 -214.89 -312.404 169.486 PRESSAVG: 115000 -55.5799 -109.083 -124.827 -109.083 -2.18834 123.827 -124.827 123.827 -26.2553 GPRESSAVG: 115000 -57.7588 -107.39 -125.684 -116.762 0.295639 136.633 -119.636 115.542 -26.3251 TIMING: 115000 CPU: 21689.5, 0.15667/step Wall: 29604.1, 0.293324/step, 31.4508 hours remaining, 20.858780 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: 115000 53.5937 142.7921 318.7980 0.0000 -32112.3557 3112.0916 0.0000 0.0000 5613.9491 -22871.1313 303.0863 -28485.0804 -22859.5063 299.7437 -80.4106 -65.1687 91233.5380 -28.0079 -27.9294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 115000 WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115100 -45.4442 93.678 -278.211 93.678 43.9393 356.092 -278.211 356.092 70.6359 GPRESSURE: 115100 40.2304 196.936 -280.893 -136.702 90.8913 398.672 -319.423 438.627 31.7208 PRESSAVG: 115100 61.7937 -71.9109 -96.8494 -71.9109 -61.1253 9.90667 -96.8494 9.90667 -11.9862 GPRESSAVG: 115100 62.2458 -75.9867 -99.0434 -74.1974 -63.4775 -5.01596 -102.655 20.2299 -12.0478 ENERGY: 115100 58.0697 129.7482 312.5628 0.0000 -31938.3571 3099.5641 0.0000 0.0000 5504.2396 -22834.1726 297.1633 -28338.4123 -22819.4048 297.9926 23.0437 54.2808 91392.7143 -3.7726 -4.4265 PRESSURE: 115200 -803.334 -474.651 -260.209 -474.651 -321.091 154.398 -260.209 154.398 -185.523 GPRESSURE: 115200 -707.841 -383.114 -307.597 -376.851 -199.966 -38.5378 -199.493 291.858 -295.151 PRESSAVG: 115200 25.2168 -247.675 -68.5824 -247.675 -20.4031 253.887 -68.5824 253.887 25.9331 GPRESSAVG: 115200 25.7016 -257.491 -68.2164 -239.003 -19.2139 251.608 -59.8976 254.727 25.7083 ENERGY: 115200 72.0100 126.3666 309.1410 0.0000 -31941.1372 3070.3908 0.0000 0.0000 5508.7516 -22854.4771 297.4069 -28363.2287 -22840.4905 298.8451 -436.6494 -400.9861 91832.5472 10.2489 10.7320 WRITING COORDINATES TO DCD FILE AT STEP 115250 PRESSURE: 115300 177.1 173.965 103.447 173.965 -725.647 -1.79525 103.447 -1.79525 -464.386 GPRESSURE: 115300 240.798 215.987 72.3632 198.54 -719.861 -37.2471 109.22 -33.983 -393.88 PRESSAVG: 115300 -121.104 -156.36 121.203 -156.36 102.451 -84.638 121.203 -84.638 -116.69 GPRESSAVG: 115300 -124.349 -149.8 107.576 -163.887 97.0503 -84.0286 132.329 -82.5375 -108.634 ENERGY: 115300 67.1672 128.7999 308.1596 0.0000 -31935.2420 3031.8386 0.0000 0.0000 5589.0674 -22810.2094 301.7430 -28399.2767 -22795.6281 298.9768 -337.6446 -290.9812 91686.1915 -45.1145 -45.3110 PRESSURE: 115400 177.681 -321.707 12.2994 -321.707 557.197 12.0658 12.2994 12.0658 -163.341 GPRESSURE: 115400 168.315 -68.1182 -5.90138 -511.353 609.825 -110.974 28.6577 29.4308 -99.5302 PRESSAVG: 115400 303.979 3.27472 -16.75 3.27472 -102.376 -1.65334 -16.75 -1.65334 -154.787 GPRESSAVG: 115400 312.183 2.47182 -13.1011 -0.839556 -99.7271 -2.81336 -28.9265 -9.92059 -166.859 ENERGY: 115400 63.4360 137.5133 308.1055 0.0000 -32046.6925 3182.9609 0.0000 0.0000 5513.4186 -22841.2583 297.6589 -28354.6769 -22831.9438 301.0227 190.5124 226.2030 91174.8990 15.6051 15.1991 PRESSURE: 115500 -275.182 -66.0105 357.98 -66.0105 -316.403 -527.641 357.98 -527.641 -154.884 GPRESSURE: 115500 -235.416 -187.379 418.041 -135.333 -270.599 -413.074 238.576 -549.933 -140.691 PRESSAVG: 115500 207.495 -80.0902 162.282 -80.0902 13.0367 -219.895 162.282 -219.895 -203.817 GPRESSAVG: 115500 198.152 -71.9943 174.834 -71.8744 17.441 -209.258 157.192 -227.776 -201.536 ENERGY: 115500 53.6943 119.9820 308.5012 0.0000 -32020.4986 3093.0938 0.0000 0.0000 5510.1910 -22935.0363 297.4846 -28445.2273 -22925.8025 299.5151 -248.8230 -215.5683 91708.0071 5.5713 4.6858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115500 WRITING COORDINATES TO DCD FILE AT STEP 115500 WRITING COORDINATES TO RESTART FILE AT STEP 115500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115600 -43.6195 -345.437 -13.3933 -345.437 75.5964 305.63 -13.3933 305.63 134.254 GPRESSURE: 115600 32.3485 -490.318 -153.647 -193.397 45.6074 84.6495 60.3876 282.939 128.099 PRESSAVG: 115600 52.3072 -168.431 55.6678 -168.431 -33.6011 128.292 55.6678 128.292 -91.9361 GPRESSAVG: 115600 57.6826 -184.518 59.3682 -169.179 -36.6319 119.762 61.1595 151.225 -93.0055 ENERGY: 115600 60.3974 144.4033 303.8076 0.0000 -32173.4598 3202.0021 0.0000 0.0000 5452.3889 -23010.4604 294.3640 -28462.8493 -22997.2175 297.4721 55.4104 68.6850 91030.7282 -24.4100 -23.9849 PRESSURE: 115700 241.419 184.525 272.745 184.525 53.2052 -125.521 272.745 -125.521 -58.3408 GPRESSURE: 115700 298.787 86.6912 268.294 149.74 57.8664 -123.806 229.889 -95.7501 -16.0073 PRESSAVG: 115700 211.185 -83.0658 206.792 -83.0658 -97.0172 -95.1292 206.792 -95.1292 -87.8509 GPRESSAVG: 115700 204.987 -92.0115 198.122 -74.3914 -95.0435 -85.7101 203.337 -106.846 -80.3795 ENERGY: 115700 54.7364 139.0694 306.1880 0.0000 -32314.4465 3237.2898 0.0000 0.0000 5418.2932 -23158.8697 292.5232 -28577.1629 -23145.9283 294.8305 78.7612 113.5488 91280.9328 8.7724 9.8548 WRITING COORDINATES TO DCD FILE AT STEP 115750 PRESSURE: 115800 -497.32 -140.387 68.3346 -140.387 119.187 412.673 68.3346 412.673 -832.795 GPRESSURE: 115800 -501.847 -322.563 8.18553 -135.735 90.7883 344.948 223.524 250.679 -689.007 PRESSAVG: 115800 123.648 -23.0223 66.3608 -23.0223 -10.3239 -112.561 66.3608 -112.561 -110.653 GPRESSAVG: 115800 118.539 -7.02678 72.9969 -27.4508 -10.1998 -128.43 69.4184 -106.255 -109.895 ENERGY: 115800 66.6289 129.9085 315.1125 0.0000 -32060.3274 3078.3895 0.0000 0.0000 5400.5396 -23069.7484 291.5648 -28470.2880 -23056.5976 294.7953 -403.6426 -366.6887 91640.2957 0.8903 -0.5185 PRESSURE: 115900 38.4024 327.521 530.178 327.521 -1008.22 50.8286 530.178 50.8286 -49.0358 GPRESSURE: 115900 112.304 97.2738 365.399 335.973 -943.184 12.4546 613.009 164.731 -123.026 PRESSAVG: 115900 131.992 191.721 -2.08396 191.721 -141.454 95.6087 -2.08396 95.6087 74.3011 GPRESSAVG: 115900 136.19 191.109 -10.0145 189.637 -144.936 105.742 -3.80073 96.2167 71.3265 ENERGY: 115900 55.6702 151.2510 308.3659 0.0000 -32151.9074 3121.2444 0.0000 0.0000 5489.4509 -23025.9249 296.3649 -28515.3758 -23011.5172 295.7688 -339.6178 -317.9686 92112.9633 21.6130 20.8603 PRESSURE: 116000 -173.158 -286.738 467.998 -286.738 269.426 -235.977 467.998 -235.977 256.573 GPRESSURE: 116000 -64.3195 -366.641 394.806 -323.153 291.234 -182.219 447.517 -49.3776 243.416 PRESSAVG: 116000 6.94374 204.811 84.3953 204.811 -80.7766 86.9647 84.3953 86.9647 -30.9992 GPRESSAVG: 116000 9.75374 203.781 85.5092 207.788 -81.1908 86.182 78.9062 85.8754 -38.269 TIMING: 116000 CPU: 21827, 0.137477/step Wall: 29903.9, 0.299787/step, 32.0605 hours remaining, 21.298172 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: 116000 45.6726 146.6972 306.4368 0.0000 -32200.1114 3178.6234 0.0000 0.0000 5494.7496 -23027.9319 296.6510 -28522.6815 -23007.5784 298.6069 117.6136 156.7770 91266.5887 -34.9440 -36.5687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 116000 WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116100 -310.177 -50.8749 210.445 -50.8749 -186.357 -379.317 210.445 -379.317 -409.498 GPRESSURE: 116100 -333.58 -57.8062 90.6569 -58.8935 12.7482 -243.319 349.02 -366.552 -509.182 PRESSAVG: 116100 -119.219 -67.0528 129.331 -67.0528 230.801 -154.491 129.331 -154.491 -120.113 GPRESSAVG: 116100 -125.211 -60.0623 131.137 -71.9559 232.033 -154.364 135.658 -156.698 -121.326 ENERGY: 116100 68.2697 136.7499 306.3991 0.0000 -32094.1199 3106.0938 0.0000 0.0000 5624.3440 -22852.2634 303.6475 -28476.6074 -22834.6637 298.0589 -302.0107 -276.6711 91982.5615 -2.8438 -4.8347 LDB: ============= START OF LOAD BALANCING ============== 29940.1 LDB: ============== END OF LOAD BALANCING =============== 29940.1 LDB: ============= START OF LOAD BALANCING ============== 29952.2 LDB: TIME 29952.2 LOAD: AVG 9.08122 MAX 11.8172 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.9596 LDB: TIME 29952.2 LOAD: AVG 9.08122 MAX 9.52283 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.9596 LDB: ============== END OF LOAD BALANCING =============== 29952.2 PRESSURE: 116200 -443.689 -115.641 -110.956 -115.641 -4.9515 107.556 -110.956 107.556 -612.857 GPRESSURE: 116200 -377.609 -290.722 7.13099 -175.258 -27.9674 61.2996 -150.555 -5.23582 -534.078 PRESSAVG: 116200 -11.4521 -166.658 32.2764 -166.658 -33.4688 176.795 32.2764 176.795 2.23946 GPRESSAVG: 116200 -14.3631 -166.381 29.6766 -170.179 -32.1453 177.879 28.2016 172.227 1.57432 ENERGY: 116200 63.7099 153.2671 310.5513 0.0000 -31926.3320 3066.4110 0.0000 0.0000 5484.5020 -22847.8907 296.0977 -28332.3927 -22839.2967 300.8909 -353.8325 -313.2182 92594.5946 -14.2271 -14.9780 WRITING COORDINATES TO DCD FILE AT STEP 116250 PRESSURE: 116300 283.802 60.2549 -16.6812 60.2549 742.081 -1.06222 -16.6812 -1.06222 -59.6071 GPRESSURE: 116300 288.903 98.3318 3.94686 11.6127 734.696 -51.8611 -4.68914 33.9025 15.6742 PRESSAVG: 116300 -130.458 -98.5509 -84.0549 -98.5509 91.2757 4.33266 -84.0549 4.33266 -55.4951 GPRESSAVG: 116300 -124.818 -106.775 -77.3397 -87.0147 87.6351 9.57707 -95.6115 6.0729 -52.7943 ENERGY: 116300 64.0223 151.9955 307.7557 0.0000 -32172.7665 3263.6985 0.0000 0.0000 5576.6789 -22808.6155 301.0742 -28385.2945 -22794.8648 299.9993 322.0919 346.4244 91942.3542 -31.5593 -29.9925 PRESSURE: 116400 -5.46606 -15.5589 449.519 -15.5589 121.318 39.7305 449.519 39.7305 -303.801 GPRESSURE: 116400 78.7979 -223.802 488.33 48.7316 112.025 24.1718 166.065 177.189 -289.147 PRESSAVG: 116400 8.48616 64.6369 125.794 64.6369 27.3626 79.876 125.794 79.876 24.3985 GPRESSAVG: 116400 10.262 71.9672 116.967 60.7772 28.7763 82.3828 134.041 80.4527 21.1897 ENERGY: 116400 72.2266 139.0183 311.6505 0.0000 -32082.7493 3164.7501 0.0000 0.0000 5551.0914 -22844.0123 299.6928 -28395.1037 -22833.1364 300.1446 -62.6495 -32.7747 91556.2593 20.0824 20.0760 PRESSURE: 116500 -88.8515 261.502 86.9288 261.502 -24.0506 40.168 86.9288 40.168 273.306 GPRESSURE: 116500 -111.354 366.125 43.4293 176.477 27.2869 -28.6343 38.0193 163.687 378.349 PRESSAVG: 116500 -113.481 47.8802 12.0364 47.8802 238.005 -90.4669 12.0364 -90.4669 -182.877 GPRESSAVG: 116500 -114.883 42.5902 21.4069 58.2555 236.131 -102.86 17.9147 -80.0119 -180.155 ENERGY: 116500 67.9758 140.3634 316.9685 0.0000 -32105.2436 3198.5165 0.0000 0.0000 5487.1570 -22894.2625 296.2411 -28381.4195 -22884.2033 300.7605 53.4678 98.0939 91603.7344 -19.4511 -19.6356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116500 WRITING COORDINATES TO DCD FILE AT STEP 116500 WRITING COORDINATES TO RESTART FILE AT STEP 116500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 116500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116600 -33.5555 288.697 -92.8192 288.697 455.144 -403.81 -92.8192 -403.81 55.9255 GPRESSURE: 116600 13.6651 445.756 -42.8102 311.11 436.17 -376.857 27.7765 -358.139 122.658 PRESSAVG: 116600 49.1329 54.9729 21.8105 54.9729 -28.2608 -64.7757 21.8105 -64.7757 -33.7639 GPRESSAVG: 116600 54.2923 68.4391 18.9594 43.8953 -31.0062 -61.8376 13.5706 -74.0684 -37.5803 ENERGY: 116600 52.5131 129.0153 308.7262 0.0000 -32076.1282 3164.1187 0.0000 0.0000 5469.9557 -22951.7992 295.3124 -28421.7549 -22938.8551 300.8659 159.1713 190.8312 91390.9755 -4.2973 -4.7647 PRESSURE: 116700 291.974 38.9204 242.132 38.9204 -218.27 82.0325 242.132 82.0325 -197.34 GPRESSURE: 116700 343.654 -119.992 152.17 -85.7197 -133.751 204.999 302.484 4.86564 -207.383 PRESSAVG: 116700 -0.104108 -53.8807 54.0068 -53.8807 95.7439 -100.677 54.0068 -100.677 -62.0914 GPRESSAVG: 116700 -4.03943 -59.9986 48.2657 -54.6425 95.7048 -88.8255 56.7591 -101.161 -58.5068 ENERGY: 116700 70.3439 148.0197 312.5962 0.0000 -32072.5211 3172.0148 0.0000 0.0000 5499.8147 -22869.7319 296.9244 -28369.5466 -22856.2812 298.2253 -41.2119 0.8400 91478.7043 11.1828 11.0529 WRITING COORDINATES TO DCD FILE AT STEP 116750 PRESSURE: 116800 -211.992 49.9476 191.599 49.9476 87.8982 150.585 191.599 150.585 -346.573 GPRESSURE: 116800 -237.608 -38.9561 207.004 159.33 185.011 338.269 203.003 -100.047 -310.582 PRESSAVG: 116800 -15.9787 -107.086 52.2171 -107.086 252.608 13.4224 52.2171 13.4224 -156.112 GPRESSAVG: 116800 -14.0123 -107.996 49.9696 -109.269 253.712 -5.08997 47.9526 23.2066 -161.153 ENERGY: 116800 66.0643 141.3633 308.1006 0.0000 -32002.9975 3093.2456 0.0000 0.0000 5577.1875 -22817.0363 301.1016 -28394.2238 -22796.5181 300.2069 -156.8890 -121.0596 91539.3611 26.8393 26.1823 PRESSURE: 116900 407.425 401.651 -510.365 401.651 114.938 -37.3386 -510.365 -37.3386 468.546 GPRESSURE: 116900 477.547 364.114 -541.06 273.309 60.4871 -34.8715 -530.385 -39.362 559.814 PRESSAVG: 116900 12.6599 20.658 90.9337 20.658 113.463 11.2776 90.9337 11.2776 -121.944 GPRESSAVG: 116900 14.5372 24.2252 97.8918 16.2246 114.322 13.2093 103.16 1.46654 -127.424 ENERGY: 116900 48.1181 159.0127 311.7133 0.0000 -32079.7803 3189.8046 0.0000 0.0000 5543.1482 -22827.9834 299.2639 -28371.1316 -22819.8109 301.3103 330.3029 365.9494 91117.2740 1.3929 0.4782 PRESSURE: 117000 -349.882 -398.123 10.5037 -398.123 -211.214 21.4268 10.5037 21.4268 -794.374 GPRESSURE: 117000 -327.685 -228.789 187.041 -330.341 -192.413 -79.229 -98.757 65.1821 -698.158 PRESSAVG: 117000 194.604 -227.887 -117.623 -227.887 -131.01 -86.2924 -117.623 -86.2924 20.6097 GPRESSAVG: 117000 187.455 -227.021 -118.502 -220.761 -129.167 -81.758 -125.63 -85.6525 25.8193 TIMING: 117000 CPU: 21983.2, 0.15621/step Wall: 30135.7, 0.231762/step, 24.7212 hours remaining, 23.566086 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: 117000 69.3841 136.9660 306.8173 0.0000 -32026.6950 3062.2319 0.0000 0.0000 5586.4221 -22864.8736 301.6002 -28451.2957 -22860.4465 301.6324 -451.8234 -406.0852 91953.6154 28.0680 28.0359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE AT STEP 117000 WRITING COORDINATES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 117000 WRITING VELOCITIES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 117100 20.0661 -35.8009 -175.239 -35.8009 -369.325 183.786 -175.239 183.786 -567.631 GPRESSURE: 117100 55.6219 -53.5327 -291.017 11.9648 -236.664 124.905 -56.2168 354.496 -570.36 PRESSAVG: 117100 186.469 44.2506 21.2238 44.2506 72.5918 -63.3961 21.2238 -63.3961 -163.522 GPRESSAVG: 117100 187.663 48.3422 21.5893 44.6999 77.1338 -64.2328 30.0003 -49.9873 -166.682 ENERGY: 117100 64.8650 160.3890 305.0789 0.0000 -32154.1859 3078.8126 0.0000 0.0000 5588.2054 -22956.8349 301.6965 -28545.0404 -22939.2248 302.5401 -305.6298 -250.4674 91324.7643 31.8462 32.7050 PRESSURE: 117200 -242.933 134.576 -50.4105 134.576 -238.188 -344.364 -50.4105 -344.364 384.576 GPRESSURE: 117200 -249.342 141.314 13.6247 222.713 -118.208 -282.137 105.34 -224.992 337.792 PRESSAVG: 117200 86.2462 182.557 -77.4288 182.557 -70.4595 75.7389 -77.4288 75.7389 -28.2187 GPRESSAVG: 117200 81.4196 180.411 -74.2974 180.29 -68.3345 71.9798 -83.7335 65.5559 -27.9293 ENERGY: 117200 58.7872 152.6678 310.0546 0.0000 -32067.7722 3108.8007 0.0000 0.0000 5572.1877 -22865.2742 300.8317 -28437.4619 -22852.3756 299.5652 -32.1816 -9.9191 91596.1863 -4.1440 -4.9481 WRITING COORDINATES TO DCD FILE AT STEP 117250 PRESSURE: 117300 168.756 69.0882 -218.976 69.0882 179.761 128.806 -218.976 128.806 -138.51 GPRESSURE: 117300 189.36 151.649 -385.973 -5.93814 305.152 218.53 -88.3156 90.2958 -169.394 PRESSAVG: 117300 114 -13.1856 -121.487 -13.1856 -216.762 -36.9649 -121.487 -36.9649 2.25209 GPRESSAVG: 117300 117.777 -11.9546 -131.343 -10.1416 -213.525 -33.598 -111.615 -32.4944 0.958898 ENERGY: 117300 63.6670 149.9156 310.7525 0.0000 -32111.7976 3146.2057 0.0000 0.0000 5604.2599 -22836.9968 302.5632 -28441.2568 -22821.9967 299.3376 70.0021 108.3726 91048.8338 -33.5036 -31.5963 PRESSURE: 117400 334.685 -203.192 342.333 -203.192 220.112 184.13 342.333 184.13 -79.3091 GPRESSURE: 117400 272.509 -177.332 161.395 -97.9207 304.395 164.364 583.594 282.99 -63.2703 PRESSAVG: 117400 116.69 64.1728 -0.826113 64.1728 -57.4774 13.5082 -0.826113 13.5082 -123.273 GPRESSAVG: 117400 114.424 62.6832 9.55589 56.4849 -61.3245 18.7038 -11.7797 7.73963 -120.198 ENERGY: 117400 65.9850 151.8828 311.7478 0.0000 -32030.0334 3110.5844 0.0000 0.0000 5554.4091 -22835.4242 299.8719 -28389.8334 -22815.6695 301.9565 158.4959 171.2112 91167.4252 -21.3532 -22.3661 PRESSURE: 117500 -132.513 -150.731 -15.1335 -150.731 -450.736 -14.8864 -15.1335 -14.8864 74.4285 GPRESSURE: 117500 -151.563 -351.715 -25.484 -101.117 -422.027 100.248 52.1973 -119.918 196.787 PRESSAVG: 117500 65.3524 -77.2287 43.9213 -77.2287 150.473 189.856 43.9213 189.856 -250.064 GPRESSAVG: 117500 65.8743 -75.2849 37.3519 -86.5469 151.139 192.676 52.2534 183.156 -248.395 ENERGY: 117500 54.9576 143.5735 311.1477 0.0000 -32010.3543 3104.1106 0.0000 0.0000 5521.0885 -22875.4765 298.0730 -28396.5650 -22862.2407 300.1721 -169.6068 -125.6010 91284.7089 -11.4126 -10.4608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117500 WRITING COORDINATES TO DCD FILE AT STEP 117500 WRITING COORDINATES TO RESTART FILE AT STEP 117500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 117500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 117600 -40.5879 -361.91 231.509 -361.91 675.752 32.7895 231.509 32.7895 78.1295 GPRESSURE: 117600 -45.4176 -461.334 324.954 -62.5565 679.813 29.3914 199.867 92.6169 178.13 PRESSAVG: 117600 -74.5578 -43.1363 -12.5882 -43.1363 108.83 139.43 -12.5882 139.43 -166.987 GPRESSAVG: 117600 -78.4613 -29.6925 -1.96538 -41.9946 109.683 126.457 -21.0106 158.032 -165.66 ENERGY: 117600 49.8987 132.9442 312.1574 0.0000 -32145.0080 3149.6948 0.0000 0.0000 5541.8755 -22958.4374 299.1952 -28500.3129 -22945.1715 298.1972 237.7645 270.8421 90964.0008 -44.2382 -44.8126 PRESSURE: 117700 143.644 -189.453 -141.96 -189.453 290.375 520.731 -141.96 520.731 82.8864 GPRESSURE: 117700 196.11 -231.087 -238.088 -257.776 277.273 569.943 -57.9758 460.156 160.658 PRESSAVG: 117700 -182.993 29.978 -35.0377 29.978 91.704 33.1059 -35.0377 33.1059 205.356 GPRESSAVG: 117700 -180.763 21.2841 -37.5536 38.8652 97.8791 44.3952 -37.9502 10.7888 197.282 ENERGY: 117700 68.1449 133.1206 315.5647 0.0000 -32210.2725 3255.1506 0.0000 0.0000 5538.3527 -22899.9391 299.0050 -28438.2918 -22889.4522 298.2608 172.3016 211.3472 91486.9341 38.0222 38.1326 WRITING COORDINATES TO DCD FILE AT STEP 117750 PRESSURE: 117800 -21.2501 -190.444 47.8172 -190.444 -644.118 414.271 47.8172 414.271 -72.0391 GPRESSURE: 117800 53.7723 -171.816 -177.031 -181.652 -521.696 382.691 97.9807 268.585 -173.879 PRESSAVG: 117800 -16.9307 23.4019 -24.3053 23.4019 -21.4595 35.4616 -24.3053 35.4616 81.5362 GPRESSAVG: 117800 -9.97476 16.9043 -33.2996 26.2581 -31.4092 32.8574 -14.8174 49.4452 84.2043 ENERGY: 117800 68.1214 158.1718 310.1924 0.0000 -32092.0513 3103.0358 0.0000 0.0000 5522.0586 -22930.4713 298.1253 -28452.5299 -22925.1167 299.6156 -245.8024 -213.9342 91423.4536 14.3820 14.2734 PRESSURE: 117900 167.133 -115.377 -86.1685 -115.377 137.778 -10.8057 -86.1685 -10.8057 139.57 GPRESSURE: 117900 160.741 -412.987 41.7965 -91.5753 184.566 -15.4304 -134.021 53.0422 191.094 PRESSAVG: 117900 -56.188 -131.084 32.4055 -131.084 -55.7458 36.4652 32.4055 36.4652 81.5989 GPRESSAVG: 117900 -60.6798 -134.101 39.4207 -129.387 -52.5891 36.5902 31.9961 45.1397 85.8727 ENERGY: 117900 65.9270 149.3518 317.6072 0.0000 -32269.0280 3243.0618 0.0000 0.0000 5588.4724 -22904.6077 301.7109 -28493.0801 -22893.8505 297.9823 148.1600 178.8003 91064.9499 -10.1116 -9.1321 PRESSURE: 118000 405.955 76.2923 -103.505 76.2923 -214.316 324.914 -103.505 324.914 -359.643 GPRESSURE: 118000 343.625 -192.039 22.4136 295.944 -188.433 227.188 -246.852 341.239 -268.683 PRESSAVG: 118000 108.236 -11.3904 -31.7901 -11.3904 16.0415 8.18774 -31.7901 8.18774 -121.217 GPRESSAVG: 118000 112.538 -13.6505 -29.3061 -20.9331 14.0469 11.8858 -34.3982 -1.87181 -122.655 TIMING: 118000 CPU: 22149.4, 0.166146/step Wall: 30383.1, 0.24739/step, 26.3196 hours remaining, 23.174454 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: 118000 56.1174 139.5060 312.6501 0.0000 -32054.9465 3111.8241 0.0000 0.0000 5496.1923 -22938.6565 296.7289 -28434.8488 -22921.7631 298.2770 -56.0015 -37.8303 91206.9702 1.0203 1.3101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE AT STEP 118000 WRITING COORDINATES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 118000 WRITING VELOCITIES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 118100 -294.235 8.21603 -126.445 8.21603 -158.543 -246.16 -126.445 -246.16 -399.723 GPRESSURE: 118100 -204.587 -7.24631 -125.609 12.5482 -277.162 -179.153 -192.356 -208.185 -292.031 PRESSAVG: 118100 95.9207 -146.563 23.8864 -146.563 -221.768 40.1147 23.8864 40.1147 78.2123 GPRESSAVG: 118100 93.1576 -142.338 14.2216 -146.107 -218.207 46.2674 30.6634 41.1734 79.1004 ENERGY: 118100 56.8080 158.6793 314.1533 0.0000 -32103.1592 3077.4802 0.0000 0.0000 5494.3396 -23001.6987 296.6288 -28496.0383 -22993.8571 299.3501 -284.1671 -257.9266 90906.9535 -15.8782 -15.3163 LDB: ============= START OF LOAD BALANCING ============== 30436.6 LDB: ============== END OF LOAD BALANCING =============== 30436.6 LDB: ============= START OF LOAD BALANCING ============== 30446.9 LDB: TIME 30446.9 LOAD: AVG 9.42056 MAX 9.66768 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.15543 LDB: TIME 30446.9 LOAD: AVG 9.42056 MAX 9.66768 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.15543 LDB: ============== END OF LOAD BALANCING =============== 30446.9 PRESSURE: 118200 713.591 -181.655 -253.576 -181.655 248.313 -341.212 -253.576 -341.212 670.52 GPRESSURE: 118200 800.08 19.6641 -297.348 -119.934 279.673 -283.574 -188.297 -396.307 672.634 PRESSAVG: 118200 171.108 -45.0102 -27.6819 -45.0102 -105.384 46.7969 -27.6819 46.7969 -32.8284 GPRESSAVG: 118200 173.057 -38.1382 -24.5558 -41.2388 -102.176 40.8988 -38.6143 50.2815 -35.9009 ENERGY: 118200 64.7592 125.5243 308.4936 0.0000 -32461.6677 3362.7126 0.0000 0.0000 5645.5226 -22954.6553 304.7909 -28600.1779 -22942.4453 298.0076 544.1414 584.1292 90256.5829 10.9652 11.6598 WRITING COORDINATES TO DCD FILE AT STEP 118250 PRESSURE: 118300 -461.686 179.838 -107.135 179.838 -618.274 -203.746 -107.135 -203.746 -595.101 GPRESSURE: 118300 -371.173 378.433 -131.918 42.9629 -696.484 -125.247 66.8324 -191.699 -546.093 PRESSAVG: 118300 42.0711 -196.132 68.0859 -196.132 25.9646 -87.2225 68.0859 -87.2225 -33.8432 GPRESSAVG: 118300 44.5207 -193.943 60.2658 -194.283 19.0652 -88.2341 80.436 -93.6994 -34.2961 ENERGY: 118300 70.3856 130.5001 324.1256 0.0000 -31962.0285 3014.4075 0.0000 0.0000 5448.8061 -22973.8037 294.1706 -28422.6098 -22961.3550 296.0717 -558.3537 -537.9167 91514.3446 11.3975 9.7633 PRESSURE: 118400 124.634 51.4612 -160.703 51.4612 121.641 -149.167 -160.703 -149.167 133.179 GPRESSURE: 118400 197.551 24.1089 -101.525 -23.6868 80.9151 33.0271 -268.081 -241.271 159.84 PRESSAVG: 118400 -21.874 -189.361 -95.8999 -189.361 199.522 -60.7294 -95.8999 -60.7294 -81.4859 GPRESSAVG: 118400 -27.3259 -188.553 -84.4848 -192.562 203.927 -57.5249 -98.1649 -64.2867 -79.7755 ENERGY: 118400 58.3356 136.8735 311.4976 0.0000 -32065.6547 3142.3931 0.0000 0.0000 5456.0735 -22960.4815 294.5629 -28416.5550 -22949.7541 296.9298 126.4846 146.1020 90975.5973 32.0539 32.2751 PRESSURE: 118500 -124.811 124.932 -236.516 124.932 -354.61 -270.891 -236.516 -270.891 -119.248 GPRESSURE: 118500 -118.678 246.42 -315.871 17.0834 -282.715 -172.712 -346.079 -228.095 -59.4933 PRESSAVG: 118500 190.858 12.754 16.4723 12.754 -134.232 -110.149 16.4723 -110.149 -198.808 GPRESSAVG: 118500 191.625 9.69354 9.16746 10.5053 -132.751 -110.931 16.8525 -109.999 -199.82 ENERGY: 118500 58.2478 140.7710 312.9078 0.0000 -32007.1531 3063.3757 0.0000 0.0000 5505.0033 -22926.8475 297.2046 -28431.8508 -22911.0344 296.8633 -199.5561 -153.6286 90892.5175 -47.3941 -46.9821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118500 WRITING COORDINATES TO DCD FILE AT STEP 118500 WRITING COORDINATES TO RESTART FILE AT STEP 118500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 118500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 118600 465.636 -164.27 92.0195 -164.27 -106.679 192.229 92.0195 192.229 -87.9156 GPRESSURE: 118600 495.283 -121.789 83.8887 -181.077 4.76935 251.491 -43.8591 301.669 -128.579 PRESSAVG: 118600 235.828 -84.8152 61.7277 -84.8152 -199.214 121.529 61.7277 121.529 -47.9161 GPRESSAVG: 118600 232.411 -88.6501 75.9764 -91.0372 -200.892 114.836 57.8239 126.396 -45.3616 ENERGY: 118600 60.1699 134.6277 308.7820 0.0000 -32136.6951 3157.8525 0.0000 0.0000 5545.4414 -22929.8216 299.3877 -28475.2630 -22919.6637 296.7730 90.3473 123.8245 90977.6259 -3.7673 -4.6142 PRESSURE: 118700 -658.162 -58.5416 349.719 -58.5416 -411.217 302.6 349.719 302.6 -186.025 GPRESSURE: 118700 -483.727 -63.2303 390.118 -137.38 -462.067 204.048 429.545 392.593 -208.54 PRESSAVG: 118700 -21.0773 -107.421 52.9593 -107.421 -0.840442 50.4858 52.9593 50.4858 -5.63808 GPRESSAVG: 118700 -18.9816 -100.123 45.3831 -110.521 -4.32166 64.2308 63.9919 38.5659 -4.5754 ENERGY: 118700 60.9678 140.8436 312.0359 0.0000 -32036.2092 3071.4304 0.0000 0.0000 5541.8611 -22909.0705 299.1944 -28450.9316 -22899.1445 297.7023 -418.4682 -384.7779 91355.5039 -9.1853 -9.2929 WRITING COORDINATES TO DCD FILE AT STEP 118750 PRESSURE: 118800 -429.774 134.064 -144.685 134.064 -372.598 376.618 -144.685 376.618 -59.6948 GPRESSURE: 118800 -450.603 44.5371 -256.621 296.417 -337.697 229.834 -3.94588 377.069 42.5033 PRESSAVG: 118800 -36.4631 112.647 -71.4351 112.647 -20.9674 30.6331 -71.4351 30.6331 29.114 GPRESSAVG: 118800 -33.3771 103.091 -70.7613 116.18 -19.8841 30.7158 -84.631 37.7988 26.3423 ENERGY: 118800 68.2702 137.6421 306.8542 0.0000 -32115.0061 3128.7552 0.0000 0.0000 5611.4403 -22862.0440 302.9509 -28473.4843 -22850.4452 299.3779 -287.3555 -248.5989 91537.1619 -9.4388 -8.9730 PRESSURE: 118900 44.2776 258.564 26.7752 258.564 -114.561 -90.1803 26.7752 -90.1803 -64.3515 GPRESSURE: 118900 147.739 315.067 2.18359 139.613 -46.1435 -113.214 -200.175 50.9784 -172.953 PRESSAVG: 118900 116.896 42.697 88.7311 42.697 45.8261 -38.4142 88.7311 -38.4142 -107.729 GPRESSAVG: 118900 115.019 51.2523 86.5616 42.9148 46.513 -46.4788 87.7113 -37.0349 -109.8 ENERGY: 118900 59.7368 146.2074 305.3547 0.0000 -32047.9397 3086.7175 0.0000 0.0000 5576.7028 -22873.2205 301.0755 -28449.9233 -22868.1867 302.9501 -44.8783 -23.7860 91047.4883 18.3310 17.2438 PRESSURE: 119000 -91.7754 388.931 6.65951 388.931 92.5136 -69.9761 6.65951 -69.9761 252.487 GPRESSURE: 119000 92.6619 440.772 18.1889 396.667 62.7721 -45.3154 1.94207 74.4662 264.073 PRESSAVG: 119000 -7.96659 96.829 69.6102 96.829 82.8951 31.6368 69.6102 31.6368 -68.7138 GPRESSAVG: 119000 -7.4916 94.4126 73.3149 94.6857 84.6257 37.549 88.0305 35.726 -69.6316 TIMING: 119000 CPU: 22320, 0.170603/step Wall: 30685.4, 0.302289/step, 32.0762 hours remaining, 23.175522 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: 119000 57.5030 125.5519 310.1223 0.0000 -32110.9881 3171.4304 0.0000 0.0000 5560.2759 -22886.1045 300.1886 -28446.3804 -22870.3046 300.6757 84.4083 139.8358 91035.2642 2.0716 2.5008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 WRITING COORDINATES TO DCD FILE AT STEP 119000 WRITING COORDINATES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 119000 WRITING VELOCITIES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 119100 232.064 207.436 277.035 207.436 348.033 -195.008 277.035 -195.008 334.305 GPRESSURE: 119100 274.475 176.709 192.984 262.434 320.702 -54.9664 487.289 -214.954 418.986 PRESSAVG: 119100 46.8005 170.827 63.1505 170.827 56.8748 46.6657 63.1505 46.6657 -203.034 GPRESSAVG: 119100 48.709 171.381 63.7608 170.81 56.3373 39.2425 54.025 43.465 -205.616 ENERGY: 119100 62.2058 133.9481 309.6800 0.0000 -32086.4488 3218.1223 0.0000 0.0000 5527.0840 -22835.4085 298.3967 -28362.4925 -22823.6308 299.0661 304.8006 338.0545 91180.4821 -33.1196 -33.5231 PRESSURE: 119200 521.807 17.1699 196.935 17.1699 -122.334 41.7595 196.935 41.7595 -287.951 GPRESSURE: 119200 574.611 255.016 117.794 -55.6952 -156.904 -81.0069 48.0224 48.8005 -209.238 PRESSAVG: 119200 92.0481 110.51 37.2411 110.51 91.7241 -63.921 37.2411 -63.921 -35.8196 GPRESSAVG: 119200 89.7517 114.027 41.7929 108.723 84.552 -69.4192 34.4425 -48.8398 -26.8917 ENERGY: 119200 58.8601 151.9062 313.6094 0.0000 -32068.1664 3112.7445 0.0000 0.0000 5564.4974 -22866.5489 300.4165 -28431.0463 -22855.8121 299.2060 37.1738 69.4898 91022.4062 49.3175 49.1373 WRITING COORDINATES TO DCD FILE AT STEP 119250 PRESSURE: 119300 -471.268 -216.265 -254.108 -216.265 -425.368 304.659 -254.108 304.659 -400.225 GPRESSURE: 119300 -468.42 -94.9294 -157.672 -261.076 -308.815 423.558 -155.247 111.913 -421.036 PRESSAVG: 119300 17.8991 27.2134 -27.5997 27.2134 -74.2533 66.3178 -27.5997 66.3178 -36.7655 GPRESSAVG: 119300 15.9178 18.9929 -32.849 32.5975 -61.5337 75.0451 -20.5018 52.3408 -44.9742 ENERGY: 119300 58.9843 148.3980 307.8081 0.0000 -31989.7857 3001.9839 0.0000 0.0000 5583.6021 -22889.0094 301.4480 -28472.6115 -22880.5471 299.6128 -432.2869 -399.4236 91305.2122 -31.0399 -30.1967 PRESSURE: 119400 55.8651 -367.087 -10.8036 -367.087 726.84 102.935 -10.8036 102.935 -304.963 GPRESSURE: 119400 57.5486 -331.768 255.913 -452.657 792.23 -24.4554 -77.2737 71.7092 -258.093 PRESSAVG: 119400 -71.84 -37.6321 83.9965 -37.6321 231.393 68.4892 83.9965 68.4892 -97.007 GPRESSAVG: 119400 -71.2759 -35.6029 91.9489 -34.6876 225.999 65.5088 83.7114 69.6496 -93.4307 ENERGY: 119400 52.4119 159.7748 309.1248 0.0000 -32131.6347 3158.3314 0.0000 0.0000 5525.3889 -22926.6029 298.3051 -28451.9918 -22912.0447 299.3128 159.2475 197.2284 90514.9877 20.8487 20.4309 PRESSURE: 119500 194.168 -29.5074 318.663 -29.5074 -438.681 -227.91 318.663 -227.91 -10.3568 GPRESSURE: 119500 181.101 -33.9559 271.693 -116.851 -322.583 -39.5612 243.164 -224.579 34.1353 PRESSAVG: 119500 267.03 46.6638 -11.4261 46.6638 -106.946 -34.49 -11.4261 -34.49 -142.24 GPRESSAVG: 119500 268.777 46.9982 -26.6662 46.7226 -103.059 -26.3807 -15.6372 -35.8891 -148.081 ENERGY: 119500 67.8550 150.5624 314.0485 0.0000 -32194.3683 3149.9421 0.0000 0.0000 5502.7057 -23009.2546 297.0805 -28511.9603 -22994.5270 297.0602 -84.9566 -35.7824 90520.2091 5.9479 5.8790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119500 WRITING COORDINATES TO DCD FILE AT STEP 119500 WRITING COORDINATES TO RESTART FILE AT STEP 119500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 119500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 119600 546.683 -16.6985 103.234 -16.6985 -310.993 -195.002 103.234 -195.002 379.778 GPRESSURE: 119600 540.495 163.603 146.341 40.7853 -186.875 -215.346 214.196 -174.153 399.967 PRESSAVG: 119600 189.905 -126.588 -5.69965 -126.588 -131.803 -67.9447 -5.69965 -67.9447 -110.255 GPRESSAVG: 119600 177.372 -118.117 3.98889 -128.172 -129.165 -78.4673 -13.6734 -69.1213 -105.123 ENERGY: 119600 51.7151 149.5851 316.4959 0.0000 -32303.2922 3140.2253 0.0000 0.0000 5558.1471 -23087.1237 300.0737 -28645.2708 -23075.9978 299.8942 205.1559 251.1954 89773.1005 -17.3844 -18.9720 PRESSURE: 119700 713.453 141.768 311.409 141.768 637.446 -63.7028 311.409 -63.7028 -109.459 GPRESSURE: 119700 804.216 204.107 328.674 6.35202 546.652 -135.063 166.362 44.828 -31.002 PRESSAVG: 119700 17.8158 77.8567 -56.2999 77.8567 95.7299 -109.985 -56.2999 -109.985 -120.976 GPRESSAVG: 119700 27.9348 70.8691 -52.338 72.9786 91.4659 -111.492 -54.0334 -108.34 -125.103 ENERGY: 119700 57.6324 125.9260 312.4544 0.0000 -32416.5015 3246.8675 0.0000 0.0000 5541.2022 -23132.4190 299.1589 -28673.6212 -23121.8344 296.0236 413.8131 439.9553 89232.3484 -2.4768 -1.9009 WRITING COORDINATES TO DCD FILE AT STEP 119750 PRESSURE: 119800 11.2755 132.603 619.098 132.603 -465.412 -187.6 619.098 -187.6 -482.955 GPRESSURE: 119800 38.1821 147.111 598.514 124.286 -316.404 -406.75 506.964 -40.9927 -532.257 PRESSAVG: 119800 183.924 163.211 124.348 163.211 61.8262 134.741 124.348 134.741 -261.688 GPRESSAVG: 119800 176.869 165.117 119.39 168.74 61.607 138.35 122.809 130.122 -255.715 ENERGY: 119800 65.2267 134.0545 317.5904 0.0000 -32111.1669 3046.3122 0.0000 0.0000 5439.8104 -23108.1728 293.6849 -28547.9832 -23094.8441 296.0227 -312.3641 -270.1597 90413.2226 -5.3126 -5.7463 PRESSURE: 119900 -377.808 140.438 341.86 140.438 -43.8387 156.184 341.86 156.184 -328.603 GPRESSURE: 119900 -344.147 60.2818 472.214 129.579 -2.10599 163.846 224.635 203.706 -274.471 PRESSAVG: 119900 94.8269 4.16276 70.7367 4.16276 -8.49437 121.06 70.7367 121.06 -127.455 GPRESSAVG: 119900 90.0753 6.7562 66.2113 -0.916774 -4.30469 124.619 72.4791 117.684 -125.228 ENERGY: 119900 63.5431 152.5292 311.6714 0.0000 -32095.3617 3015.3898 0.0000 0.0000 5493.6988 -23058.5294 296.5942 -28552.2282 -23043.5296 296.5641 -250.0834 -206.9079 90488.7538 -13.7075 -13.1526 PRESSURE: 120000 -186.245 307.428 135.063 307.428 -820.694 -79.44 135.063 -79.44 -109.866 GPRESSURE: 120000 -304.815 326.368 49.8224 267.62 -597.277 -180.517 -24.3099 99.9972 -154.118 PRESSAVG: 120000 -175.292 57.0311 -43.5086 57.0311 105.207 131.939 -43.5086 131.939 230.037 GPRESSAVG: 120000 -172.039 51.8229 -40.4355 56.616 101.261 127.43 -51.3928 133.327 229.919 TIMING: 120000 CPU: 22472.2, 0.152206/step Wall: 30906.5, 0.221164/step, 23.4065 hours remaining, 23.627853 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: 120000 71.8248 135.4643 315.3285 0.0000 -32035.0915 3017.1738 0.0000 0.0000 5504.2838 -22991.0164 297.1657 -28495.3002 -22976.5815 298.5623 -372.2684 -352.0699 90289.5188 53.3173 53.0469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 120000 WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 120100 117.142 16.6408 -198.704 16.6408 911.085 -110.114 -198.704 -110.114 54.7756 GPRESSURE: 120100 188.067 93.1576 -42.9885 -95.0156 786.615 22.8156 -4.33226 -158.591 170.007 PRESSAVG: 120100 -125.426 -105.945 -78.3946 -105.945 14.0293 -219.834 -78.3946 -219.834 84.025 GPRESSAVG: 120100 -116.934 -105.191 -73.147 -105.866 12.6796 -212.807 -75.3185 -219.288 78.4429 ENERGY: 120100 61.6865 156.5925 305.9700 0.0000 -32193.7673 3167.4809 0.0000 0.0000 5646.1601 -22855.8774 304.8253 -28502.0375 -22847.3854 298.7936 361.0011 381.5633 89709.4975 -9.1240 -8.6039 LDB: ============= START OF LOAD BALANCING ============== 30938.7 LDB: ============== END OF LOAD BALANCING =============== 30938.7 LDB: ============= START OF LOAD BALANCING ============== 30948.7 LDB: TIME 30948.7 LOAD: AVG 9.13056 MAX 9.56901 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.05317 LDB: TIME 30948.7 LOAD: AVG 9.13056 MAX 9.56901 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.05317 LDB: ============== END OF LOAD BALANCING =============== 30948.7 PRESSURE: 120200 376.763 -339.667 -38.0273 -339.667 243.172 -183.988 -38.0273 -183.988 -149.015 GPRESSURE: 120200 301.404 -398.738 43.7115 -215.561 356.218 -172.301 -144.352 -81.5714 -76.609 PRESSAVG: 120200 -71.8329 129.179 46.595 129.179 41.3242 -54.8647 46.595 -54.8647 69.0164 GPRESSAVG: 120200 -78.4384 141.656 42.577 127.459 39.1794 -73.6078 35.2259 -51.5369 78.0032 ENERGY: 120200 69.6549 147.8690 300.5519 0.0000 -32083.2665 3099.5324 0.0000 0.0000 5544.5499 -22921.1085 299.3396 -28465.6584 -22908.4161 301.0285 156.9731 193.6711 89869.4370 12.8359 12.9148 WRITING COORDINATES TO DCD FILE AT STEP 120250 PRESSURE: 120300 -359.117 113.906 -178.064 113.906 -164.907 8.47365 -178.064 8.47365 -715.087 GPRESSURE: 120300 -381.653 53.0695 23.4745 185.246 -196.459 -65.5938 -151.353 85.8009 -544.707 PRESSAVG: 120300 -74.2938 173.961 -31.7074 173.961 -98.6091 -78.8943 -31.7074 -78.8943 114.504 GPRESSAVG: 120300 -78.8713 167.188 -36.1701 178.228 -92.3734 -66.531 -23.8361 -86.6577 113.622 ENERGY: 120300 74.5453 146.3369 307.6565 0.0000 -32006.4348 2963.5730 0.0000 0.0000 5466.7912 -23047.5319 295.1416 -28514.3231 -23035.7484 296.5378 -413.0369 -374.2731 90251.6905 -19.4662 -19.2076 PRESSURE: 120400 -29.834 235.339 -365.313 235.339 -292.905 43.6061 -365.313 43.6061 -185.744 GPRESSURE: 120400 -31.4262 170.756 -475.841 304.124 -264.186 286.158 -133.318 -6.73364 -98.4302 PRESSAVG: 120400 78.497 229.337 -40.1047 229.337 -41.0696 -258.273 -40.1047 -258.273 5.99376 GPRESSAVG: 120400 84.7528 220.253 -39.1164 228.995 -39.5818 -258.967 -38.9543 -256.603 -0.626223 ENERGY: 120400 63.2418 153.1011 307.4918 0.0000 -32070.4986 3056.4093 0.0000 0.0000 5478.2588 -23011.9957 295.7607 -28490.2546 -23004.2798 296.5068 -169.4943 -131.3475 90275.5560 14.4737 14.8483 PRESSURE: 120500 -460.351 -128.932 -16.3879 -128.932 746.197 -25.7577 -16.3879 -25.7577 -320.106 GPRESSURE: 120500 -299.049 -115.229 -225.468 -124.218 617.093 56.9494 31.9135 -50.5694 -240.932 PRESSAVG: 120500 13.2342 -57.5761 -67.05 -57.5761 135.524 -103.162 -67.05 -103.162 -97.4335 GPRESSAVG: 120500 11.6614 -54.9141 -60.163 -50.2592 130.16 -118.169 -62.4905 -93.932 -93.1482 ENERGY: 120500 73.4417 155.1605 307.1415 0.0000 -32141.4143 3109.8405 0.0000 0.0000 5482.4965 -23013.3336 295.9895 -28495.8301 -22997.3165 297.9793 -11.4201 25.7038 90217.8163 17.1083 16.2244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120500 WRITING COORDINATES TO DCD FILE AT STEP 120500 WRITING COORDINATES TO RESTART FILE AT STEP 120500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 120600 453.81 670.817 275.182 670.817 65.0665 -218.291 275.182 -218.291 464.236 GPRESSURE: 120600 416.57 634.528 311.107 655.025 148.645 -349.154 41.0182 -192.237 562.932 PRESSAVG: 120600 -108.417 14.5242 -16.9007 14.5242 144.133 -85.0526 -16.9007 -85.0526 -117.448 GPRESSAVG: 120600 -111.494 19.3035 -9.96542 14.2 146.847 -71.2351 -28.4602 -82.0498 -117.555 ENERGY: 120600 65.4024 152.1569 311.0439 0.0000 -32365.6066 3252.4161 0.0000 0.0000 5588.3608 -22996.2265 301.7049 -28584.5873 -22984.6970 298.1431 327.7042 376.0491 89961.3746 -27.2439 -27.4008 PRESSURE: 120700 -383.002 625.929 -233.723 625.929 -189.869 -268.351 -233.723 -268.351 -52.2637 GPRESSURE: 120700 -273.866 652.582 -147.148 559.807 -190.603 -448.157 -288.204 -155.565 -46.8851 PRESSAVG: 120700 -125.526 96.4979 79.789 96.4979 124.205 28.3684 79.789 28.3684 -42.3138 GPRESSAVG: 120700 -119.72 88.7477 78.0342 98.5133 120.594 30.8092 79.4489 19.5139 -44.2926 ENERGY: 120700 69.4906 155.0241 305.6197 0.0000 -32050.6945 3083.9767 0.0000 0.0000 5438.6245 -22997.9589 293.6209 -28436.5834 -22986.6689 297.8113 -208.3782 -170.4514 90619.2023 -14.5448 -14.4726 WRITING COORDINATES TO DCD FILE AT STEP 120750 PRESSURE: 120800 -493.005 -250.934 10.8601 -250.934 -774.645 -318.327 10.8601 -318.327 -493.982 GPRESSURE: 120800 -564.5 -151.164 93.706 -123.857 -662.219 -459.879 126.896 -400.023 -416.019 PRESSAVG: 120800 -258.006 91.2633 -29.2554 91.2633 35.7048 -139.489 -29.2554 -139.489 41.3839 GPRESSAVG: 120800 -265.285 96.3447 -35.1655 87.5373 40.0142 -147.905 -30.0836 -125.644 44.8738 ENERGY: 120800 65.6644 147.1745 310.6850 0.0000 -31965.1756 2978.7259 0.0000 0.0000 5429.8798 -23033.0459 293.1488 -28462.9257 -23022.4628 296.7539 -587.2108 -547.5791 91422.4657 -60.3058 -60.1322 PRESSURE: 120900 -194.136 -5.09459 182.712 -5.09459 -460.311 -98.4038 182.712 -98.4038 -327.746 GPRESSURE: 120900 -161.031 31.1552 87.4659 108.935 -403.234 -118.126 355.736 -33.9922 -253.595 PRESSAVG: 120900 -156.283 -32.2893 83.6421 -32.2893 155.582 -64.8219 83.6421 -64.8219 33.2817 GPRESSAVG: 120900 -151.44 -34.0014 83.1035 -36.2921 155.983 -64.1815 93.8315 -62.8514 33.0773 ENERGY: 120900 75.0125 151.7997 310.1645 0.0000 -32033.0384 3079.0023 0.0000 0.0000 5412.9508 -23004.1086 292.2348 -28417.0594 -22994.0488 297.9245 -327.3977 -272.6198 91450.9868 10.8602 12.5399 PRESSURE: 121000 -391.009 -219.348 203.203 -219.348 69.5486 -433.663 203.203 -433.663 183.127 GPRESSURE: 121000 -265.413 -145.055 249.161 -371.732 97.3969 -382.723 302.907 -334.097 138.22 PRESSAVG: 121000 152.269 -80.1096 -71.2139 -80.1096 -82.9898 -172.331 -71.2139 -172.331 34.6822 GPRESSAVG: 121000 156.675 -71.6946 -61.4835 -92.3902 -77.9522 -154.759 -84.1648 -185.376 22.5504 TIMING: 121000 CPU: 22649.7, 0.177467/step Wall: 31163.3, 0.256748/step, 27.1012 hours remaining, 23.653824 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: 121000 67.2652 146.9846 311.8372 0.0000 -32128.3822 3163.0041 0.0000 0.0000 5461.5847 -22977.7063 294.8605 -28439.2910 -22964.8777 296.9629 -46.1110 -9.9322 90900.5394 34.6538 33.7578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE AT STEP 121000 WRITING COORDINATES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 121000 WRITING VELOCITIES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121100 -207.421 -430.351 144.265 -430.351 58.209 -452.043 144.265 -452.043 -200.785 GPRESSURE: 121100 -123.438 -513.172 74.9663 -382.212 21.4155 -410.627 217.378 -587.971 -203.867 PRESSAVG: 121100 -68.7106 -103.188 169.515 -103.188 75.002 -108.556 169.515 -108.556 65.2219 GPRESSAVG: 121100 -69.3782 -110.585 174.52 -97.1489 69.4078 -124.996 175.241 -95.7315 75.3744 ENERGY: 121100 53.6166 138.6679 312.9362 0.0000 -32164.0136 3118.1844 0.0000 0.0000 5622.8731 -22917.7355 303.5681 -28540.6086 -22905.4061 300.3472 -116.6656 -101.9630 91344.5238 23.8378 25.1347 PRESSURE: 121200 307.095 -468.385 328.431 -468.385 -125.613 331.208 328.431 331.208 -39.0296 GPRESSURE: 121200 177.159 -459.69 223.685 -583.632 96.9945 410.698 270.166 99.3834 7.06297 PRESSAVG: 121200 -14.8592 -87.5561 185.867 -87.5561 -150.817 -137.165 185.867 -137.165 -18.0231 GPRESSAVG: 121200 -23.7637 -80.6991 177.097 -88.6055 -142.223 -139.043 180.802 -128.537 -18.9274 ENERGY: 121200 50.1988 145.9430 313.0292 0.0000 -32100.9857 3116.9066 0.0000 0.0000 5475.9864 -22998.9216 295.6380 -28474.9080 -22996.5776 298.1657 47.4840 93.7387 91210.4023 -61.2332 -61.6379 WRITING COORDINATES TO DCD FILE AT STEP 121250 PRESSURE: 121300 505.772 -388.642 95.3862 -388.642 910.147 165.677 95.3862 165.677 524.674 GPRESSURE: 121300 413.131 -336.438 284.913 -468.143 947.174 1.99006 -135.494 181.111 658.461 PRESSAVG: 121300 32.9874 49.4826 -11.076 49.4826 -73.5189 8.68177 -11.076 8.68177 -14.2403 GPRESSAVG: 121300 39.1834 50.8267 -8.67035 59.723 -79.1683 17.4885 -4.72462 -5.00729 -16.4031 ENERGY: 121300 51.5436 133.8781 311.7537 0.0000 -32293.4219 3331.8693 0.0000 0.0000 5581.5812 -22882.7960 301.3389 -28464.3773 -22879.6994 299.4331 646.8643 672.9222 91007.2798 -18.2573 -18.7960 PRESSURE: 121400 -129.544 -260.777 -118.213 -260.777 -253.145 193.578 -118.213 193.578 -193.416 GPRESSURE: 121400 -65.2914 -255.659 -111.619 -442.734 -313.115 208.961 -25.4791 184.974 -95.7071 PRESSAVG: 121400 134.906 -27.4655 -24.9513 -27.4655 -89.2593 3.8586 -24.9513 3.8586 -117.946 GPRESSAVG: 121400 134.31 -28.7809 -22.1217 -34.9393 -84.6756 10.5955 -28.7621 6.88037 -120.574 ENERGY: 121400 50.0423 130.7436 309.8016 0.0000 -32141.9999 3041.4185 0.0000 0.0000 5547.4771 -23062.5167 299.4976 -28609.9938 -23053.3147 297.6252 -192.0352 -158.0379 91114.0890 -24.0997 -23.6463 PRESSURE: 121500 -247.037 -739.367 -217.251 -739.367 -321.082 -319.575 -217.251 -319.575 -1.15531 GPRESSURE: 121500 -189.83 -972.8 -187.649 -750.596 -238.555 -232.816 -275.546 -253.975 -14.8804 PRESSAVG: 121500 -30.6923 -88.7591 131.775 -88.7591 -113.637 -79.5449 131.775 -79.5449 265.92 GPRESSAVG: 121500 -24.2218 -93.6263 132.123 -94.343 -119.376 -84.4707 132.294 -81.7459 263.781 ENERGY: 121500 64.9493 134.4373 314.2017 0.0000 -32074.5198 3085.8105 0.0000 0.0000 5590.9245 -22884.1964 301.8433 -28475.1210 -22868.8268 298.7760 -189.7581 -147.7550 90944.4855 40.5302 40.0612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121500 WRITING COORDINATES TO DCD FILE AT STEP 121500 WRITING COORDINATES TO RESTART FILE AT STEP 121500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 121500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121600 616.936 33.2357 474.677 33.2357 -424.869 -118.788 474.677 -118.788 -277.895 GPRESSURE: 121600 558.177 123.705 428.919 -30.8227 -417.698 -107.07 483.748 -250.673 -170.433 PRESSAVG: 121600 122.713 -221.31 126.328 -221.31 -292.354 -95.1967 126.328 -95.1967 289.598 GPRESSAVG: 121600 112.661 -221.19 122.333 -209.168 -285.119 -91.8095 128.178 -107.777 293.55 ENERGY: 121600 61.7843 126.1025 317.4262 0.0000 -32125.9671 3121.7699 0.0000 0.0000 5567.3582 -22931.5261 300.5710 -28498.8842 -22917.9262 299.3699 -28.6092 -9.9848 90867.9588 39.9860 40.3638 PRESSURE: 121700 280.854 -261.084 154.085 -261.084 802.203 -276.45 154.085 -276.45 614.477 GPRESSURE: 121700 276.842 -252.391 1.55212 -287.268 847.797 -490.596 351.084 -284.529 622.016 PRESSAVG: 121700 -237.564 -114.278 -66.5874 -114.278 35.6494 -79.547 -66.5874 -79.547 318.882 GPRESSAVG: 121700 -236.06 -114.85 -64.9763 -118.751 34.0987 -86.4938 -59.085 -78.4154 321.275 ENERGY: 121700 59.0795 134.2695 315.3458 0.0000 -32328.5706 3337.1839 0.0000 0.0000 5507.1746 -22975.5173 297.3218 -28482.6919 -22970.8815 298.9292 565.8449 582.2185 90571.4829 38.9891 39.7711 WRITING COORDINATES TO DCD FILE AT STEP 121750 PRESSURE: 121800 242.173 27.7844 176.817 27.7844 73.46 217.405 176.817 217.405 73.0983 GPRESSURE: 121800 221.758 -84.8578 185.775 259.277 34.4639 57.1139 -19.565 187.907 237.493 PRESSAVG: 121800 -146.144 -114.684 -37.7698 -114.684 110.567 -59.7127 -37.7698 -59.7127 -52.6882 GPRESSAVG: 121800 -148.564 -116.784 -32.2675 -110.248 111.095 -60.4546 -56.0062 -62.372 -49.0964 ENERGY: 121800 54.5742 146.2919 320.3894 0.0000 -32176.6393 3179.5090 0.0000 0.0000 5537.0072 -22938.8676 298.9324 -28475.8749 -22924.1644 298.8918 129.5770 164.5718 90985.0228 -29.4217 -28.8552 PRESSURE: 121900 -70.4999 -289.74 -236.796 -289.74 88.1833 -158.74 -236.796 -158.74 215.394 GPRESSURE: 121900 -1.36547 -375.079 2.66975 -242.767 249.202 -199.538 -370.229 126.576 71.6475 PRESSAVG: 121900 -45.4686 -9.444 -8.44103 -9.444 -13.2896 -97.6954 -8.44103 -97.6954 33.5321 GPRESSAVG: 121900 -41.0635 -10.426 -9.78154 -17.4082 -7.97248 -79.3914 -10.9224 -83.8234 21.4558 ENERGY: 121900 53.7232 155.5631 312.8542 0.0000 -32126.5214 3159.6986 0.0000 0.0000 5544.2189 -22900.4635 299.3217 -28444.6824 -22887.8758 297.6349 77.6923 106.4946 91192.2746 -8.4087 -9.1934 PRESSURE: 122000 -623.684 46.3764 188.372 46.3764 -219.323 -401.953 188.372 -401.953 -185.824 GPRESSURE: 122000 -584.586 61.6803 116.928 198.169 -145.088 -335.151 234.106 -358.649 -232.272 PRESSAVG: 122000 -74.1263 -165.727 -111.847 -165.727 -16.468 14.3124 -111.847 14.3124 133.149 GPRESSAVG: 122000 -76.797 -165.394 -117.388 -165.678 -15.3862 -0.149655 -102.217 14.0312 138.56 TIMING: 122000 CPU: 22849.3, 0.199628/step Wall: 31390.7, 0.22738/step, 23.9381 hours remaining, 23.073807 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: 122000 56.7699 140.2013 320.2470 0.0000 -32107.6560 3090.2765 0.0000 0.0000 5608.7493 -22891.4120 302.8056 -28500.1613 -22875.5042 299.0407 -342.9437 -320.6484 91841.3163 14.1847 15.4589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING COORDINATES TO DCD FILE AT STEP 122000 WRITING COORDINATES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 122000 WRITING VELOCITIES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 122100 -409.305 16.1114 479.182 16.1114 69.2617 -571.428 479.182 -571.428 -75.9747 GPRESSURE: 122100 -418.644 -145.518 486.428 -5.47879 136.448 -650.897 470.471 -508.414 -78.5073 PRESSAVG: 122100 -253.986 -20.0805 47.4957 -20.0805 47.7258 -319.287 47.4957 -319.287 194.081 GPRESSAVG: 122100 -260.532 -15.6282 53.7079 -18.4961 48.0652 -326.607 43.2086 -318.723 196.641 ENERGY: 122100 62.1255 132.8864 313.5728 0.0000 -31936.9032 3078.5345 0.0000 0.0000 5573.0137 -22776.7703 300.8763 -28349.7841 -22769.0027 299.6774 -138.6727 -120.2344 91493.6224 -4.0598 -5.2755 LDB: ============= START OF LOAD BALANCING ============== 31428.2 LDB: ============== END OF LOAD BALANCING =============== 31428.2 LDB: ============= START OF LOAD BALANCING ============== 31440.3 LDB: TIME 31440.3 LOAD: AVG 10.8439 MAX 12.4747 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.90428 LDB: TIME 31440.3 LOAD: AVG 10.8439 MAX 11.371 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.90428 LDB: ============== END OF LOAD BALANCING =============== 31440.3 PRESSURE: 122200 119.768 -336.849 116.828 -336.849 95.4362 231.447 116.828 231.447 92.513 GPRESSURE: 122200 115.092 -38.2746 -91.2191 -366.527 202.236 120.632 95.4468 311.045 76.3904 PRESSAVG: 122200 -163.948 -60.1731 2.09942 -60.1731 161.983 -9.73895 2.09942 -9.73895 70.6885 GPRESSAVG: 122200 -158.333 -62.3945 -1.22082 -60.363 162.419 -0.0257592 15.2244 -14.0187 64.1064 ENERGY: 122200 69.4250 135.5764 319.7172 0.0000 -32012.8354 3182.5889 0.0000 0.0000 5533.9001 -22771.6277 298.7646 -28305.5279 -22759.6258 299.6923 102.5723 131.2392 91205.4311 22.9076 22.7308 WRITING COORDINATES TO DCD FILE AT STEP 122250 PRESSURE: 122300 352.838 -83.2042 181.133 -83.2042 -135.154 -243.716 181.133 -243.716 -401.103 GPRESSURE: 122300 438.95 -187.72 239.51 -310.134 -30.7228 -86.49 112.985 -172.807 -469.592 PRESSAVG: 122300 -11.4318 -96.8613 33.4241 -96.8613 109.854 -76.1325 33.4241 -76.1325 -40.6449 GPRESSAVG: 122300 -7.83975 -97.5102 33.5712 -98.7936 108.643 -72.3111 21.7821 -86.9937 -40.5992 ENERGY: 122300 67.3764 140.5561 313.2560 0.0000 -31988.3705 3077.2210 0.0000 0.0000 5572.1240 -22817.8370 300.8283 -28389.9609 -22808.2187 298.9343 -61.1399 -20.4550 90960.9669 19.2592 20.0679 PRESSURE: 122400 -514.39 305.323 203.32 305.323 -44.9986 -150.154 203.32 -150.154 197.098 GPRESSURE: 122400 -458.389 501.073 36.215 -8.80421 27.845 -172.631 217.096 -156.764 101.926 PRESSAVG: 122400 -65.6391 -28.3727 82.8885 -28.3727 160.033 -139.21 82.8885 -139.21 -53.3444 GPRESSAVG: 122400 -66.5848 -28.7982 86.7035 -25.2737 156.768 -144.497 90.7298 -129.614 -47.8076 ENERGY: 122400 68.9526 142.2627 310.7365 0.0000 -31911.1158 3104.4626 0.0000 0.0000 5535.6651 -22749.0362 298.8599 -28284.7014 -22738.5423 301.1238 -120.7637 -109.5396 91935.7194 13.6832 14.1253 PRESSURE: 122500 -250.723 3.1631 172.35 3.1631 -384.103 263.058 172.35 263.058 -240.696 GPRESSURE: 122500 -95.4707 3.50519 234.589 -142.435 -424.795 302.207 -33.9663 122.726 -244.504 PRESSAVG: 122500 -209.14 -148.771 130 -148.771 88.1296 99.1471 130 99.1471 238.81 GPRESSAVG: 122500 -210.737 -138.944 118.391 -156.637 89.2724 102.553 120.218 97.8849 239.239 ENERGY: 122500 67.6333 130.8880 314.8147 0.0000 -32015.5340 3126.7885 0.0000 0.0000 5574.5698 -22800.8397 300.9603 -28375.4095 -22788.5638 300.0996 -291.8406 -254.9234 91998.9330 39.2665 39.2580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122500 WRITING COORDINATES TO DCD FILE AT STEP 122500 WRITING COORDINATES TO RESTART FILE AT STEP 122500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 122500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 122600 -255.769 -277.843 82.3101 -277.843 -611.39 210.344 82.3101 210.344 -504.605 GPRESSURE: 122600 -222.325 -331.797 180.42 -271.237 -479.811 134.678 82.0523 105.952 -603.325 PRESSAVG: 122600 -222.909 38.1203 109.026 38.1203 88.4335 -85.7961 109.026 -85.7961 195.375 GPRESSAVG: 122600 -224.9 39.2914 108.001 47.0791 88.4315 -88.0647 117.356 -74.8815 195.173 ENERGY: 122600 73.3322 138.9051 319.4388 0.0000 -31762.7619 2980.1134 0.0000 0.0000 5514.5371 -22736.4354 297.7193 -28250.9724 -22726.3891 300.7192 -457.2545 -435.1538 91748.5996 20.2997 19.5684 PRESSURE: 122700 -239.37 -7.07793 -152.842 -7.07793 123.937 138.763 -152.842 138.763 164.686 GPRESSURE: 122700 -165.672 32.4096 -49.5361 10.9356 88.2269 150.461 -228.058 185.898 236.08 PRESSAVG: 122700 -127.626 -56.9111 2.87732 -56.9111 127.946 -60.8428 2.87732 -60.8428 0.131335 GPRESSAVG: 122700 -124.74 -52.9011 13.2554 -63.1199 128.473 -57.969 -0.839731 -67.348 -5.40275 ENERGY: 122700 49.8693 144.4381 317.9767 0.0000 -31852.4038 3090.4119 0.0000 0.0000 5626.2971 -22623.4106 303.7530 -28249.7077 -22610.1221 302.5639 16.4177 52.8783 91348.5741 0.1506 -0.5567 WRITING COORDINATES TO DCD FILE AT STEP 122750 PRESSURE: 122800 -120.23 3.14033 109.245 3.14033 457.848 258.879 109.245 258.879 -780.602 GPRESSURE: 122800 -149.181 87.6308 242.261 -7.15281 569.033 189.282 26.398 446.557 -717.726 PRESSAVG: 122800 -121.943 210.707 112.919 210.707 152.876 -35.0042 112.919 -35.0042 -80.5889 GPRESSAVG: 122800 -124.864 195.914 109.728 214.832 158.902 -28.8599 111.181 -37.5324 -79.7851 ENERGY: 122800 47.2267 140.7750 316.5591 0.0000 -31795.1058 2979.9375 0.0000 0.0000 5661.9636 -22648.6438 305.6785 -28310.6074 -22632.6451 305.1174 -147.6614 -99.2916 91369.3556 -16.5519 -15.2489 PRESSURE: 122900 159.892 84.1627 57.1849 84.1627 139.584 178.536 57.1849 178.536 178.204 GPRESSURE: 122900 232.631 -19.0345 283.454 122.71 163.026 202.614 -64.8993 107.301 162.261 PRESSAVG: 122900 -49.5883 156.492 124.574 156.492 78.1134 213.055 124.574 213.055 -21.2312 GPRESSAVG: 122900 -52.3404 163.427 125.218 161.876 73.1134 202.094 129.547 207.427 -11.2262 ENERGY: 122900 67.8950 147.0212 318.6679 0.0000 -32054.6371 3180.4638 0.0000 0.0000 5729.0653 -22611.5238 309.3012 -28340.5891 -22595.5670 302.9733 159.2267 185.9726 91514.4837 2.4313 3.1822 PRESSURE: 123000 -218.757 -201.721 -228.74 -201.721 -223.3 362.117 -228.74 362.117 -78.2761 GPRESSURE: 123000 -231.821 -284.603 -253.429 -285.905 -245.599 340.447 -227.22 496.966 25.875 PRESSAVG: 123000 -105.486 43.3761 -66.1325 43.3761 -64.6291 14.8133 -66.1325 14.8133 92.7394 GPRESSAVG: 123000 -107.031 41.5966 -68.8641 40.4281 -59.2261 16.4005 -73.3728 26.8402 88.8303 TIMING: 123000 CPU: 23048.8, 0.199492/step Wall: 31627.9, 0.237181/step, 24.904 hours remaining, 24.507156 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: 123000 61.3396 129.7562 316.9331 0.0000 -31839.7606 3064.0483 0.0000 0.0000 5553.8211 -22713.8622 299.8401 -28267.6833 -22693.7420 302.5559 -173.4442 -150.5147 91813.9383 -25.7920 -25.8088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE AT STEP 123000 WRITING COORDINATES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 123000 WRITING VELOCITIES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 123100 178.343 -169.924 -67.6797 -169.924 141.097 126.001 -67.6797 126.001 -183.262 GPRESSURE: 123100 295.03 -189.27 -256.886 -181.738 116.11 -80.485 69.5676 207.891 -214.467 PRESSAVG: 123100 30.9124 -79.992 -48.3429 -79.992 -25.7377 -14.5669 -48.3429 -14.5669 69.9778 GPRESSAVG: 123100 28.1907 -74.6447 -45.7401 -82.0733 -21.5969 -10.1978 -42.7553 -36.0344 72.0534 ENERGY: 123100 58.2515 153.9485 313.3260 0.0000 -31977.7705 3051.1279 0.0000 0.0000 5624.2508 -22776.8657 303.6425 -28401.1165 -22768.2073 302.6159 45.3924 65.5580 91028.4090 25.0508 26.2157 PRESSURE: 123200 -180.868 59.8022 -614.883 59.8022 -273.961 -32.6512 -614.883 -32.6512 -344.639 GPRESSURE: 123200 -60.1939 269.423 -665.494 -137.621 -342.891 -208.692 -618.594 103.691 -251.254 PRESSAVG: 123200 -118.585 -120.589 -87.3421 -120.589 -140.788 -39.1867 -87.3421 -39.1867 125.459 GPRESSAVG: 123200 -113.823 -126.238 -83.8833 -116.68 -146.09 -50.5865 -95.5671 -24.0067 129.226 ENERGY: 123200 67.8553 143.8495 308.3699 0.0000 -31916.7399 3059.7906 0.0000 0.0000 5559.8307 -22777.0438 300.1646 -28336.8745 -22763.8062 300.2755 -266.4895 -218.1129 91231.5568 -44.6378 -43.5621 WRITING COORDINATES TO DCD FILE AT STEP 123250 PRESSURE: 123300 -484.508 -250.907 -76.293 -250.907 -169.841 178.23 -76.293 178.23 556.812 GPRESSURE: 123300 -353.727 -119.372 -235.647 -492.974 -272.11 281.201 16.2666 134.118 597.437 PRESSAVG: 123300 -153.51 -300.585 -5.50308 -300.585 98.8699 115.119 -5.50308 115.119 127.906 GPRESSAVG: 123300 -148.198 -302.046 -1.80338 -298.78 95.3452 130.285 -0.783643 97.8426 124.735 ENERGY: 123300 65.8165 129.1883 315.1085 0.0000 -32000.0727 3114.0563 0.0000 0.0000 5560.6486 -22815.2545 300.2087 -28375.9031 -22801.6034 300.9347 -32.5122 -9.4667 91543.3206 24.4220 23.9609 PRESSURE: 123400 289.163 -325.374 -164.06 -325.374 710.269 -7.93584 -164.06 -7.93584 -48.5396 GPRESSURE: 123400 331.055 -121.761 -70.0223 -426.322 747.015 -74.6449 -80.2791 31.8244 -21.5669 PRESSAVG: 123400 -117.261 -189.539 -13.8119 -189.539 -14.9428 122.52 -13.8119 122.52 2.96444 GPRESSAVG: 123400 -114.599 -187.552 -24.3928 -197.387 -14.7568 116.26 -7.04939 124.52 2.72538 ENERGY: 123400 58.4663 134.4371 310.9876 0.0000 -32242.8868 3256.6191 0.0000 0.0000 5574.5819 -22907.7948 300.9610 -28482.3767 -22892.1373 298.6733 316.9641 352.1678 91331.8902 -43.0797 -42.2102 PRESSURE: 123500 -107.463 -137.03 350.691 -137.03 -530.801 -272.645 350.691 -272.645 -195.956 GPRESSURE: 123500 -103.456 -196.128 247.69 -36.1827 -452.668 -277.505 581.433 -310.481 -167.529 PRESSAVG: 123500 50.1137 -26.6523 20.7594 -26.6523 205.475 -40.423 20.7594 -40.423 -221.987 GPRESSAVG: 123500 47.6496 -25.6737 17.7406 -9.77513 207.012 -52.6346 18.6762 -37.7434 -223.477 ENERGY: 123500 64.3452 128.4235 310.8780 0.0000 -32005.3047 3038.3284 0.0000 0.0000 5604.1805 -22859.1492 302.5589 -28463.3297 -22843.7004 299.3720 -278.0731 -241.2173 91961.3306 11.2007 10.3950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123500 WRITING COORDINATES TO DCD FILE AT STEP 123500 WRITING COORDINATES TO RESTART FILE AT STEP 123500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 123500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 123600 -219.035 -298.429 125.887 -298.429 -43.0663 166.67 125.887 166.67 -851.712 GPRESSURE: 123600 -230.203 -272.138 -109.668 -304.46 32.4415 109.285 466.132 125.571 -834.66 PRESSAVG: 123600 33.9169 -58.1179 -47.3183 -58.1179 -67.4959 -6.07158 -47.3183 -6.07158 45.9911 GPRESSAVG: 123600 30.8123 -55.8672 -51.5125 -69.0648 -61.2941 5.05303 -42.5701 -1.95917 47.4329 ENERGY: 123600 56.0999 154.8870 314.0785 0.0000 -31974.7400 2985.7464 0.0000 0.0000 5602.8871 -22861.0412 302.4891 -28463.9283 -22845.9884 299.0813 -371.2708 -344.1405 91448.1886 4.1374 5.6504 PRESSURE: 123700 -113.074 554.158 -127.708 554.158 417.412 92.5865 -127.708 92.5865 400.589 GPRESSURE: 123700 30.7108 599.801 -173.339 359.306 515.222 69.4821 -3.23961 -76.5486 315.307 PRESSAVG: 123700 -66.4256 171.147 45.0908 171.147 109.627 143.908 45.0908 143.908 -38.3784 GPRESSAVG: 123700 -59.3368 164.993 41.6476 161.555 107.031 140.812 45.2915 136.831 -41.7656 ENERGY: 123700 58.5397 145.6379 308.0633 0.0000 -32330.6545 3264.0611 0.0000 0.0000 5520.5168 -23033.8357 298.0421 -28554.3526 -23020.0628 299.7100 234.9757 287.0800 90881.9159 1.6076 1.9762 WRITING COORDINATES TO DCD FILE AT STEP 123750 PRESSURE: 123800 176.811 -211.622 293.27 -211.622 402.211 154.974 293.27 154.974 -130.335 GPRESSURE: 123800 228.218 -235.461 64.7442 -262.651 341.574 180.018 275.866 9.99873 -50.307 PRESSAVG: 123800 -120.373 79.6597 147.907 79.6597 262.924 29.5862 147.907 29.5862 -144.17 GPRESSAVG: 123800 -122.291 78.2033 146.665 93.6636 260.794 26.6518 145.571 43.4594 -142.769 ENERGY: 123800 56.2554 150.3001 310.3614 0.0000 -32303.6476 3208.7719 0.0000 0.0000 5587.9814 -22989.9773 301.6844 -28577.9587 -22974.0860 297.4670 149.5624 173.1617 91543.9863 -0.5396 -1.4221 PRESSURE: 123900 84.9255 -189.933 167.265 -189.933 -381.548 69.2056 167.265 69.2056 747.621 GPRESSURE: 123900 58.2446 -34.4609 102.539 -274.981 -310.394 55.9251 194.143 166.265 831.31 PRESSAVG: 123900 8.7509 -34.8497 209.197 -34.8497 -119.708 26.8688 209.197 26.8688 64.291 GPRESSAVG: 123900 6.42168 -24.6104 218.631 -35.136 -116.081 33.1796 208.889 23.6385 62.5798 ENERGY: 123900 50.4992 131.1290 314.1771 0.0000 -32267.4306 3269.3093 0.0000 0.0000 5474.5573 -23027.7586 295.5608 -28502.3159 -23016.0578 296.6412 150.3328 193.0536 91834.0822 -15.5555 -15.6933 PRESSURE: 124000 -238.207 -26.4897 -222.775 -26.4897 -65.5234 -54.8429 -222.775 -54.8429 435.781 GPRESSURE: 124000 -203.614 -15.012 -104.033 -25.5245 -103.315 -265.169 -223.764 -146.951 549.662 PRESSAVG: 124000 -175.536 -232.984 162.117 -232.984 -75.6784 -4.67477 162.117 -4.67477 157.34 GPRESSAVG: 124000 -169.302 -244.128 159.662 -220.426 -81.8075 -9.63369 152.64 2.28539 158.175 TIMING: 124000 CPU: 23246.9, 0.198148/step Wall: 31917.9, 0.290047/step, 30.3744 hours remaining, 24.417099 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: 124000 70.2285 136.6002 311.4343 0.0000 -32317.4273 3215.2808 0.0000 0.0000 5536.5051 -23047.3784 298.9053 -28583.8835 -23031.7586 295.1402 44.0170 80.9111 91520.4742 -31.2917 -30.9783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE AT STEP 124000 WRITING COORDINATES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 124000 WRITING VELOCITIES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 124100 784.856 177.285 306.521 177.285 562.743 -178.654 306.521 -178.654 211.72 GPRESSURE: 124100 815.987 377.837 207.139 30.1285 545.939 -137.452 307.664 -215.221 301.129 PRESSAVG: 124100 -148.382 -58.8668 47.478 -58.8668 2.97087 -3.63687 47.478 -3.63687 78.1949 GPRESSAVG: 124100 -153.65 -39.6765 46.8593 -75.2502 0.65853 -0.804358 53.4514 -20.0272 83.8994 ENERGY: 124100 69.8470 151.1887 307.8121 0.0000 -32273.4594 3308.2465 0.0000 0.0000 5468.9485 -22967.4164 295.2580 -28436.3649 -22955.8453 296.0253 519.7731 554.3514 90578.9513 -22.4056 -23.0306 LDB: ============= START OF LOAD BALANCING ============== 31966.8 LDB: ============== END OF LOAD BALANCING =============== 31966.8 LDB: ============= START OF LOAD BALANCING ============== 31984.1 LDB: TIME 31984.1 LOAD: AVG 12.9866 MAX 17.4626 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 5.25893 LDB: TIME 31984.1 LOAD: AVG 12.9866 MAX 13.6308 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 5.25893 LDB: ============== END OF LOAD BALANCING =============== 31984.1 PRESSURE: 124200 -302.4 134.646 134.885 134.646 403.27 -279.326 134.885 -279.326 -333.992 GPRESSURE: 124200 -426.608 68.0472 159.761 86.8424 457.268 -243.982 -135.433 -389.833 -195.14 PRESSAVG: 124200 5.81786 31.0957 -96.1003 31.0957 13.5838 -158.613 -96.1003 -158.613 -36.3293 GPRESSAVG: 124200 -0.415304 20.5857 -101.649 41.7676 17.7366 -160.561 -104.971 -158.559 -37.1083 ENERGY: 124200 56.3517 131.6212 313.2372 0.0000 -32080.8101 3123.0935 0.0000 0.0000 5459.0347 -22997.4717 294.7228 -28456.5064 -22983.9063 296.6332 -77.7075 -54.8268 91468.7996 -5.6426 -6.5956 WRITING COORDINATES TO DCD FILE AT STEP 124250 PRESSURE: 124300 -508.38 -415.967 84.755 -415.967 67.3563 -154.342 84.755 -154.342 -407.7 GPRESSURE: 124300 -452.442 -288.843 -25.5619 -298.437 142.932 -200.402 87.3328 83.7834 -463.916 PRESSAVG: 124300 -99.3731 -143.687 -22.3668 -143.687 98.26 2.56517 -22.3668 2.56517 -10.9016 GPRESSAVG: 124300 -96.5333 -133.642 -17.2928 -152.657 101.867 11.7891 -14.0074 12.8247 -21.6966 ENERGY: 124300 75.5691 144.2942 310.8533 0.0000 -32102.7371 3075.6796 0.0000 0.0000 5525.6460 -22970.6949 298.3190 -28496.3409 -22956.1651 295.6495 -282.9081 -257.8085 91216.9722 -4.0049 -5.4543 PRESSURE: 124400 -272.176 -107.246 -527.115 -107.246 -663.21 -338.897 -527.115 -338.897 -423.803 GPRESSURE: 124400 -334.596 -204.748 -285.086 -52.3054 -591.815 -177.573 -700.461 -491.133 -293.858 PRESSAVG: 124400 43.0732 -278.888 -53.9273 -278.888 117.48 -210.5 -53.9273 -210.5 -152.018 GPRESSAVG: 124400 38.7667 -293.286 -52.4816 -281.13 111.884 -215.289 -59.5462 -205.761 -144.563 ENERGY: 124400 61.8981 132.8455 312.8619 0.0000 -31962.1926 3018.6538 0.0000 0.0000 5438.8071 -22997.1262 293.6308 -28435.9333 -22984.2507 295.8492 -453.0628 -406.7562 91316.7670 2.8450 2.0293 PRESSURE: 124500 275.584 56.4678 -141.821 56.4678 189.696 -111.792 -141.821 -111.792 493.392 GPRESSURE: 124500 315.116 250.164 -278.195 15.6842 186.086 -149.288 -203.683 62.049 568.411 PRESSAVG: 124500 179.237 -130.815 -62.218 -130.815 -103.545 -15.282 -62.218 -15.282 -50.3428 GPRESSAVG: 124500 178.918 -128.672 -55.8008 -129.182 -99.5497 -20.3226 -68.2958 -4.58589 -53.4428 ENERGY: 124500 60.9735 143.2567 315.7613 0.0000 -32477.1810 3310.9876 0.0000 0.0000 5540.0298 -23106.1722 299.0956 -28646.2019 -23092.9373 296.4685 319.5571 356.5378 90805.1472 8.4498 8.6420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124500 WRITING COORDINATES TO DCD FILE AT STEP 124500 WRITING COORDINATES TO RESTART FILE AT STEP 124500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 124500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 124600 353.654 -179.415 223.361 -179.415 37.8796 -48.8122 223.361 -48.8122 315.343 GPRESSURE: 124600 499.204 -169.416 255.332 -94.6162 37.3248 -123.346 282.195 72.4606 343.742 PRESSAVG: 124600 -24.0823 6.22122 38.2579 6.22122 -0.319217 -13.5779 38.2579 -13.5779 61.7741 GPRESSAVG: 124600 -27.8551 8.12761 37.9831 10.1677 0.473223 -13.6896 47.5354 -23.713 64.3566 ENERGY: 124600 63.1932 153.7387 315.1138 0.0000 -32322.0829 3278.9176 0.0000 0.0000 5483.2551 -23027.8646 296.0304 -28511.1197 -23017.3905 296.6806 235.6255 293.4236 90922.5234 12.4575 12.3249 PRESSURE: 124700 -251.632 -3.09829 -64.642 -3.09829 65.6445 -88.1431 -64.642 -88.1431 -430.679 GPRESSURE: 124700 -287.745 51.6792 -38.4001 -119.986 29.429 -183.301 107.982 8.36369 -236.995 PRESSAVG: 124700 -109.147 -22.9839 62.1291 -22.9839 145.069 -37.2774 62.1291 -37.2774 9.1324 GPRESSAVG: 124700 -106.78 -25.4096 62.7095 -24.7593 143.891 -34.8498 61.6337 -40.2054 7.02667 ENERGY: 124700 62.8446 136.1753 317.6975 0.0000 -32107.3539 3101.5613 0.0000 0.0000 5479.7351 -23009.3401 295.8404 -28489.0752 -22999.7140 297.1145 -205.5557 -165.1036 91081.7366 15.0180 14.7126 WRITING COORDINATES TO DCD FILE AT STEP 124750 PRESSURE: 124800 269.484 -2.62287 167.128 -2.62287 200.336 -0.97378 167.128 -0.97378 -325.62 GPRESSURE: 124800 209.123 -161.294 219.428 112.198 343.791 -67.5299 107.244 -90.1198 -308.323 PRESSAVG: 124800 121.728 -180.354 137.997 -180.354 45.0104 -114.425 137.997 -114.425 -114.374 GPRESSAVG: 124800 130.891 -182.502 132.526 -178.883 40.8364 -108.833 137.789 -116.244 -115.109 ENERGY: 124800 67.6658 132.3499 309.4582 0.0000 -32313.9908 3226.8686 0.0000 0.0000 5549.2323 -23028.4160 299.5924 -28577.6483 -23016.6571 297.5276 48.0670 81.5303 90882.1030 17.4547 18.8729 PRESSURE: 124900 -253.386 -157.226 -609.62 -157.226 -214.319 192.617 -609.62 192.617 -222.044 GPRESSURE: 124900 -158.968 -140.191 -505.211 83.8615 -179.121 163.157 -547.745 430.053 -227.334 PRESSAVG: 124900 -15.7946 -21.0731 -84.7044 -21.0731 4.11814 -14.5572 -84.7044 -14.5572 -40.9902 GPRESSAVG: 124900 -15.083 -16.4283 -72.2118 -19.2577 2.28876 -26.103 -88.0869 -3.88102 -37.3272 ENERGY: 124900 66.2463 150.8512 316.2033 0.0000 -32135.7211 3151.4239 0.0000 0.0000 5486.5327 -22964.4638 296.2074 -28450.9965 -22955.3920 297.3056 -229.9163 -188.4743 91197.4721 -17.5555 -16.7071 PRESSURE: 125000 -261.957 240.14 -52.2005 240.14 -262.751 56.476 -52.2005 56.476 -445.398 GPRESSURE: 125000 -237.71 246.794 -66.4834 168.994 -250.407 175.235 -5.38035 -78.2461 -386.613 PRESSAVG: 125000 120.163 -15.4614 34.244 -15.4614 57.0215 -16.2779 34.244 -16.2779 -115.756 GPRESSAVG: 125000 119.968 -19.8628 19.9535 -22.9169 61.5686 -7.15769 33.9378 -25.96 -122.049 TIMING: 125000 CPU: 23395, 0.148073/step Wall: 32263.2, 0.345279/step, 36.0625 hours remaining, 20.285324 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: 125000 62.2277 145.7437 321.3845 0.0000 -32138.2241 3044.2809 0.0000 0.0000 5615.5100 -22949.0773 303.1706 -28564.5873 -22934.8190 299.2047 -323.3688 -291.5768 91046.5754 20.4762 19.8293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 125000 WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125100 96.6151 43.5397 -113.086 43.5397 235.495 387.931 -113.086 387.931 -917.421 GPRESSURE: 125100 126.122 -67.6327 -109.335 275.192 290.944 296.614 -193.359 456.897 -969.08 PRESSAVG: 125100 -77.766 -102.622 79.5679 -102.622 207.726 -12.8992 79.5679 -12.8992 -209.222 GPRESSAVG: 125100 -85.5329 -94.0396 86.9207 -105.895 207.038 -6.23521 85.271 -12.2944 -202.2 ENERGY: 125100 65.3053 150.4727 314.0889 0.0000 -32022.7879 3084.0174 0.0000 0.0000 5496.8540 -22912.0496 296.7646 -28408.9036 -22901.7443 299.1070 -195.1034 -184.0045 91407.3281 -26.4206 -26.8983 PRESSURE: 125200 -590.036 208.963 -313.741 208.963 32.6411 262.588 -313.741 262.588 -42.7708 GPRESSURE: 125200 -649.012 277.221 -365.544 210.822 164.239 221.037 -205.997 267.125 -19.442 PRESSAVG: 125200 28.0499 199.444 113.635 199.444 395.773 122.27 113.635 122.27 -347.157 GPRESSAVG: 125200 23.8047 197.254 119.415 195.97 398.965 116.727 105.132 113.092 -346.355 ENERGY: 125200 61.7440 144.9290 309.0715 0.0000 -32078.9537 3067.2812 0.0000 0.0000 5502.9338 -22992.9941 297.0928 -28495.9279 -22982.9773 298.1486 -200.0553 -168.0717 91029.7212 25.5553 25.4715 WRITING COORDINATES TO DCD FILE AT STEP 125250 PRESSURE: 125300 740.279 453.538 207.003 453.538 901.356 -39.0243 207.003 -39.0243 337.243 GPRESSURE: 125300 827.029 489.129 293.892 353.653 885.565 132.201 366.421 17.5323 387.77 PRESSAVG: 125300 -79.0393 89.5598 158.99 89.5598 194.092 -9.06277 158.99 -9.06277 -152.994 GPRESSAVG: 125300 -69.0825 88.089 163.163 99.3763 189.469 0.414264 157.972 -5.44644 -153.897 ENERGY: 125300 62.0886 152.0870 309.6255 0.0000 -32344.1998 3305.3203 0.0000 0.0000 5522.9452 -22992.1331 298.1732 -28515.0783 -22978.9481 298.3072 659.6260 700.1213 90006.7295 -12.6472 -11.1701 PRESSURE: 125400 1166.41 -314.899 439.344 -314.899 164.308 389.13 439.344 389.13 292.67 GPRESSURE: 125400 1144.06 -328.848 416.279 -181.893 53.5873 324.553 470.016 472.26 557.216 PRESSAVG: 125400 222.212 168.748 88.0367 168.748 -103.797 58.8762 88.0367 58.8762 -144.286 GPRESSAVG: 125400 225.225 172.341 80.1526 165.289 -106.625 38.5684 89.7638 62.2319 -149.261 ENERGY: 125400 58.7231 155.9933 312.2624 0.0000 -32303.5108 3242.7339 0.0000 0.0000 5560.2226 -22973.5754 300.1857 -28533.7980 -22957.2833 299.7953 541.1281 584.9548 90406.9892 -8.6236 -10.2207 PRESSURE: 125500 224.313 -220.445 5.83033 -220.445 102.857 -93.0307 5.83033 -93.0307 40.8556 GPRESSURE: 125500 400.427 -342.816 66.2765 -114.784 117.86 -44.3649 -28.941 -134.178 -15.1609 PRESSAVG: 125500 169.026 115.822 -142.449 115.822 -138.16 74.513 -142.449 74.513 -62.1108 GPRESSAVG: 125500 169.477 112.851 -141.645 117.139 -136.616 79.7127 -143.215 73.0159 -60.8006 ENERGY: 125500 70.4227 136.3966 313.9980 0.0000 -32243.6957 3198.4604 0.0000 0.0000 5597.0698 -22927.3481 302.1751 -28524.4179 -22914.2978 300.8825 122.6749 167.7086 91025.7288 -10.4151 -9.3132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125500 WRITING COORDINATES TO DCD FILE AT STEP 125500 WRITING COORDINATES TO RESTART FILE AT STEP 125500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125600 -442.175 -194.814 -251.461 -194.814 -291.999 554.164 -251.461 554.164 -42.9279 GPRESSURE: 125600 -464.564 -295.092 -212.177 -97.2848 -192.401 351.909 -152.137 611.625 38.7267 PRESSAVG: 125600 92.8367 -39.0688 256.111 -39.0688 -103.669 23.9267 256.111 23.9267 34.7733 GPRESSAVG: 125600 89.8669 -40.2997 252.516 -31.5242 -97.8812 35.1976 260.539 18.0236 36.1308 ENERGY: 125600 64.9894 127.7622 315.6740 0.0000 -32028.7137 3055.8885 0.0000 0.0000 5538.3494 -22926.0504 299.0048 -28464.3997 -22906.0149 300.3625 -259.0341 -206.0794 90739.0048 7.9803 9.3721 PRESSURE: 125700 96.2341 98.9687 -19.1581 98.9687 -211.622 -140.693 -19.1581 -140.693 108.961 GPRESSURE: 125700 155.144 115.238 -55.4172 86.1378 -137.886 -136.356 178.587 -106.798 45.3898 PRESSAVG: 125700 -11.2733 148.135 9.42135 148.135 28.5921 -38.3638 9.42135 -38.3638 -54.9196 GPRESSAVG: 125700 -14.4169 158.178 1.51717 143.989 33.7595 -45.4056 10.674 -37.9519 -57.1781 ENERGY: 125700 55.7571 137.6312 316.7683 0.0000 -32108.6627 3114.2833 0.0000 0.0000 5530.9326 -22953.2903 298.6044 -28484.2229 -22940.7648 298.1201 -2.1422 20.8825 90911.0338 -12.5336 -12.6119 WRITING COORDINATES TO DCD FILE AT STEP 125750 PRESSURE: 125800 -331.326 -84.2723 -330.935 -84.2723 -84.1206 -199.109 -330.935 -199.109 -333.463 GPRESSURE: 125800 -300.799 -49.2901 -406.216 -24.2172 -36.5803 -230.473 -334.481 -97.6863 -302.565 PRESSAVG: 125800 -63.8042 65.8448 -64.7519 65.8448 50.3597 -21.969 -64.7519 -21.969 31.8417 GPRESSAVG: 125800 -64.7332 62.949 -62.587 54.7101 42.9753 -26.2366 -66.0609 -15.9972 37.3593 ENERGY: 125800 62.4967 126.9575 314.3594 0.0000 -32027.2396 3050.4769 0.0000 0.0000 5601.8377 -22871.1113 302.4325 -28472.9491 -22860.1638 299.8113 -249.6367 -213.3146 91069.8604 6.1324 5.2004 PRESSURE: 125900 65.6403 79.1046 -278.62 79.1046 176.093 -203.744 -278.62 -203.744 -7.68191 GPRESSURE: 125900 86.9218 106.4 -316.918 106.53 265.431 -101.949 -203.769 -197.804 -19.3822 PRESSAVG: 125900 -175.914 -48.8362 -51.2477 -48.8362 -10.8596 34.3032 -51.2477 34.3032 172.518 GPRESSAVG: 125900 -166.979 -52.5492 -52.274 -39.9244 -9.71703 40.288 -58.4198 32.596 167.603 ENERGY: 125900 52.7709 140.9674 315.0897 0.0000 -32095.2698 3149.9890 0.0000 0.0000 5523.0699 -22913.3829 298.1799 -28436.4528 -22901.3234 300.6369 78.0170 110.9901 91003.7982 -4.7520 -3.0310 PRESSURE: 126000 -266.171 -43.6981 166.635 -43.6981 -709.285 100.188 166.635 100.188 168.227 GPRESSURE: 126000 -270.183 -43.132 111.908 -1.42056 -552.144 -54.8423 225.205 228.105 109.456 PRESSAVG: 126000 18.566 -19.2513 -157.163 -19.2513 -185.432 38.8707 -157.163 38.8707 175.799 GPRESSAVG: 126000 9.26237 -17.5963 -152.806 -21.7538 -183.708 33.3485 -162.204 43.7175 179.604 TIMING: 126000 CPU: 23525.8, 0.130816/step Wall: 32590.2, 0.326986/step, 34.061 hours remaining, 20.286331 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: 126000 51.7563 128.3924 319.1730 0.0000 -31910.8295 2989.3656 0.0000 0.0000 5501.5284 -22920.6138 297.0170 -28422.1422 -22909.9294 298.2580 -269.0766 -237.6235 90643.4856 2.9778 1.7191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE AT STEP 126000 WRITING COORDINATES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 126000 WRITING VELOCITIES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 126100 -576.324 -1.4334 13.2536 -1.4334 -70.4793 -166.567 13.2536 -166.567 -304.494 GPRESSURE: 126100 -519.957 -101.121 -19.1646 -36.7094 13.414 -192.015 11.4308 -244.845 -378.03 PRESSAVG: 126100 -61.5226 -65.4949 52.544 -65.4949 110.652 34.297 52.544 34.297 41.7302 GPRESSAVG: 126100 -66.0375 -68.6659 50.5573 -64.6266 111.073 29.9024 59.0136 23.041 44.7717 ENERGY: 126100 58.4033 136.9502 316.9719 0.0000 -32016.0077 3017.0675 0.0000 0.0000 5529.3959 -22957.2189 298.5215 -28486.6148 -22944.1038 298.7363 -317.0991 -294.8574 91046.1471 30.2864 29.9358 LDB: ============= START OF LOAD BALANCING ============== 32635 LDB: ============== END OF LOAD BALANCING =============== 32635 LDB: ============= START OF LOAD BALANCING ============== 32651.1 LDB: TIME 32651.1 LOAD: AVG 11.2345 MAX 16.7826 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 4.0868 LDB: TIME 32651.1 LOAD: AVG 11.2345 MAX 11.7719 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 4.0868 LDB: ============== END OF LOAD BALANCING =============== 32651.2 PRESSURE: 126200 -229.628 -117.589 -34.2862 -117.589 302.881 -140.154 -34.2862 -140.154 674.272 GPRESSURE: 126200 -146.332 -139.537 -79.4274 -9.33553 286.436 -102.53 16.234 -120.274 738.648 PRESSAVG: 126200 -138.277 -7.45344 23.4988 -7.45344 62.0801 -105.921 23.4988 -105.921 68.9083 GPRESSAVG: 126200 -131.092 -4.88335 21.2457 -1.54013 64.7212 -99.9099 22.2562 -106.842 62.1053 ENERGY: 126200 53.9161 139.9118 311.0012 0.0000 -32254.5707 3212.9057 0.0000 0.0000 5409.9662 -23126.8697 292.0737 -28536.8359 -23118.4897 296.2014 249.1751 292.9175 90581.9981 -2.4294 -1.4218 WRITING COORDINATES TO DCD FILE AT STEP 126250 PRESSURE: 126300 76.7835 -95.3867 145.362 -95.3867 25.1358 88.4702 145.362 88.4702 230.457 GPRESSURE: 126300 159.924 -143.318 165.982 -100.307 -19.8448 51.2336 207.79 51.3108 250.519 PRESSAVG: 126300 109.106 -36.0311 141.244 -36.0311 -157.17 -225.392 141.244 -225.392 71.192 GPRESSAVG: 126300 107.376 -44.7513 144.264 -30.5134 -155.187 -223.551 142.177 -214.088 70.559 ENERGY: 126300 63.6447 131.7453 319.3536 0.0000 -32255.8649 3177.8032 0.0000 0.0000 5558.3562 -23004.9619 300.0850 -28563.3181 -22994.9775 296.3599 110.7920 130.1993 90548.5105 7.7091 7.5825 PRESSURE: 126400 -82.9934 -84.2999 338.407 -84.2999 507.632 -285.437 338.407 -285.437 -561.569 GPRESSURE: 126400 -153.897 -221.718 320.952 -286.873 519.789 -450.936 367.919 -193.525 -391.813 PRESSAVG: 126400 -151.897 -33.0894 34.2191 -33.0894 121.796 -129.57 34.2191 -129.57 -30.1436 GPRESSAVG: 126400 -150.492 -22.0449 25.8312 -38.3983 117.305 -139.96 42.6289 -127.978 -27.2155 ENERGY: 126400 56.0832 127.0240 319.4025 0.0000 -32133.6063 3100.4915 0.0000 0.0000 5515.8848 -23014.7203 297.7920 -28530.6051 -23007.0262 297.9314 -45.6433 -8.6407 91018.6379 -20.0815 -20.1343 PRESSURE: 126500 -421.099 273.682 244.215 273.682 -161.955 570.927 244.215 570.927 -262.631 GPRESSURE: 126500 -273.489 271.753 244.051 467.688 -232.228 519.742 172.774 467.47 -228.65 PRESSAVG: 126500 52.0893 35.5925 47.4113 35.5925 176.171 -112.561 47.4113 -112.561 -143.994 GPRESSAVG: 126500 55.1042 24.7471 54.9595 33.8081 177.969 -99.8448 41.168 -123.019 -153.004 ENERGY: 126500 64.0564 151.1808 313.2825 0.0000 -31886.5889 3014.8312 0.0000 0.0000 5505.0652 -22838.1727 297.2079 -28343.2379 -22825.5311 297.9132 -281.8949 -244.7889 91219.8069 28.0889 26.6896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126500 WRITING COORDINATES TO DCD FILE AT STEP 126500 WRITING COORDINATES TO RESTART FILE AT STEP 126500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 126500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 126600 150.238 191.666 -248.158 191.666 308.202 369.93 -248.158 369.93 342.143 GPRESSURE: 126600 193.904 286.574 -240.798 155.202 370.88 434.542 -352.041 404.644 299.079 PRESSAVG: 126600 -119.75 -15.3904 -75.1373 -15.3904 268.397 114.675 -75.1373 114.675 -97.8575 GPRESSAVG: 126600 -121.3 -8.0869 -78.2644 -18.2977 264.24 113.622 -75.9792 115.406 -91.6104 ENERGY: 126600 66.6338 149.1536 317.3113 0.0000 -32130.6879 3215.4198 0.0000 0.0000 5622.8856 -22759.2839 303.5688 -28382.1694 -22747.2218 302.2150 266.8610 287.9542 91010.9021 16.9299 17.1099 PRESSURE: 126700 374.653 31.5097 -279.04 31.5097 472.179 -80.3157 -279.04 -80.3157 -267.1 GPRESSURE: 126700 401.733 157.124 -280.6 86.1828 589.228 -16.964 -314.409 165.942 -247.944 PRESSAVG: 126700 -74.7048 54.6087 -121.239 54.6087 140.911 21.0832 -121.239 21.0832 50.828 GPRESSAVG: 126700 -71.7728 55.3427 -111.438 52.607 138.641 10.5222 -125.127 17.7018 49.2932 ENERGY: 126700 71.9117 137.8865 316.2894 0.0000 -32179.7682 3201.3433 0.0000 0.0000 5681.4774 -22770.8599 306.7321 -28452.3372 -22749.7627 302.9346 193.2441 247.6725 91005.5399 39.0114 38.7203 WRITING COORDINATES TO DCD FILE AT STEP 126750 PRESSURE: 126800 -34.6048 -222.116 -297.018 -222.116 47.0458 90.5252 -297.018 90.5252 -117.024 GPRESSURE: 126800 -19.4562 -168.546 -326.993 -252.161 108.967 -26.7435 -488.315 86.0097 -116.821 PRESSAVG: 126800 44.2971 118.067 -37.0207 118.067 92.2598 -48.5075 -37.0207 -48.5075 -201.711 GPRESSAVG: 126800 42.3201 119.994 -50.6748 116.481 96.8677 -37.0654 -30.6469 -43.229 -202.534 ENERGY: 126800 58.9313 132.4066 320.0651 0.0000 -31934.5129 3085.5241 0.0000 0.0000 5607.5235 -22730.0624 302.7394 -28337.5859 -22720.6358 302.3525 -34.8611 -9.1035 91420.8486 -21.7181 -21.1153 PRESSURE: 126900 -198.062 -178.795 -66.3167 -178.795 -324.591 -280.292 -66.3167 -280.292 -202.599 GPRESSURE: 126900 -187.627 -125.96 -201.113 -255.472 -290.059 -306.612 -39.6596 -407.223 -146.304 PRESSAVG: 126900 -81.5349 73.633 -167.449 73.633 126.705 -41.8097 -167.449 -41.8097 -124.485 GPRESSAVG: 126900 -77.3211 70.7054 -163.743 71.2294 123.594 -42.837 -168.048 -39.7982 -126.889 ENERGY: 126900 60.4108 136.3226 314.3626 0.0000 -31910.4796 3081.3880 0.0000 0.0000 5648.2756 -22669.7200 304.9396 -28317.9956 -22663.5490 302.8224 -241.7505 -207.9968 91688.2585 -26.4385 -26.8721 PRESSURE: 127000 251.495 223 154.2 223 156.318 -421.52 154.2 -421.52 105.323 GPRESSURE: 127000 290.672 435.278 273.277 130.587 81.1713 -595.274 -39.5729 -269.664 294.667 PRESSAVG: 127000 -44.2288 76.7499 -62.3555 76.7499 100.152 35.4261 -62.3555 35.4261 -23.8789 GPRESSAVG: 127000 -47.4493 77.5344 -55.9746 78.0376 96.1681 35.6758 -67.9401 39.8051 -16.3883 TIMING: 127000 CPU: 23740, 0.214185/step Wall: 32931.4, 0.341251/step, 35.4522 hours remaining, 26.448349 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: 127000 50.3086 139.6504 312.1026 0.0000 -31850.8672 3122.2671 0.0000 0.0000 5466.9908 -22759.5478 295.1523 -28226.5386 -22741.5798 302.9250 171.0454 222.1703 91448.2916 10.6814 10.7768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 127000 WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES ERROR: Atom 9022 velocity is nan nan nan (limit is 6000) ERROR: Atom 9023 velocity is nan nan nan (limit is 6000) ERROR: Atom 9026 velocity is nan nan nan (limit is 6000) ERROR: Atom 9027 velocity is nan nan nan (limit is 6000) ERROR: Atom 9028 velocity is nan nan nan (limit is 6000) ERROR: Atom 9029 velocity is nan nan nan (limit is 6000) ERROR: Atom 9030 velocity is nan nan nan (limit is 6000) ERROR: Atom 9033 velocity is nan nan nan (limit is 6000) ERROR: Atom 9034 velocity is nan nan nan (limit is 6000) ERROR: Atom 9037 velocity is nan nan nan (limit is 6000) ERROR: Atom 9038 velocity is nan nan nan (limit is 6000) ERROR: Atom 9041 velocity is nan nan nan (limit is 6000) ERROR: Atom 9042 velocity is nan nan nan (limit is 6000) ERROR: Atom 9043 velocity is nan nan nan (limit is 6000) ERROR: Atom 9046 velocity is nan nan nan (limit is 6000) ERROR: Atom 9047 velocity is nan nan nan (limit is 6000) ERROR: Atom 9050 velocity is nan nan nan (limit is 6000) ERROR: Atom 9051 velocity is nan nan nan (limit is 6000) ERROR: Atom 9052 velocity is nan nan nan (limit is 6000) ERROR: Atom 9053 velocity is nan nan nan (limit is 6000) ERROR: Atom 9054 velocity is nan nan nan (limit is 6000) ERROR: Atom 9057 velocity is nan nan nan (limit is 6000) ERROR: Atom 9058 velocity is nan nan nan (limit is 6000) ERROR: Atom 9061 velocity is nan nan nan (limit is 6000) ERROR: Atom 9062 velocity is nan nan nan (limit is 6000) ERROR: Atom 9065 velocity is nan nan nan (limit is 6000) ERROR: Atom 9066 velocity is nan nan nan (limit is 6000) ERROR: Atom 9067 velocity is nan nan nan (limit is 6000) ERROR: Atom 9238 velocity is nan nan nan (limit is 6000) ERROR: Atom 9239 velocity is nan nan nan (limit is 6000) ERROR: Atom 9242 velocity is nan nan nan (limit is 6000) ERROR: Atom 9243 velocity is nan nan nan (limit is 6000) ERROR: Atom 9244 velocity is nan nan nan (limit is 6000) ERROR: Atom 9245 velocity is nan nan nan (limit is 6000) ERROR: Atom 9246 velocity is nan nan nan (limit is 6000) ERROR: Atom 9249 velocity is nan nan nan (limit is 6000) ERROR: Atom 9250 velocity is nan nan nan (limit is 6000) ERROR: Atom 9253 velocity is nan nan nan (limit is 6000) ERROR: Atom 9254 velocity is nan nan nan (limit is 6000) ERROR: Atom 9257 velocity is nan nan nan (limit is 6000) ERROR: Atom 9258 velocity is nan nan nan (limit is 6000) ERROR: Atom 9259 velocity is nan nan nan (limit is 6000) ERROR: Atom 9024 velocity is nan nan nan (limit is 6000) ERROR: Atom 9025 velocity is nan nan nan (limit is 6000) ERROR: Atom 9031 velocity is nan nan nan (limit is 6000) ERROR: Atom 9032 velocity is nan nan nan (limit is 6000) ERROR: Atom 9048 velocity is nan nan nan (limit is 6000) ERROR: Atom 9049 velocity is nan nan nan (limit is 6000) ERROR: Atom 9055 velocity is nan nan nan (limit is 6000) ERROR: Atom 9056 velocity is nan nan nan (limit is 6000) ERROR: Atom 9059 velocity is nan nan nan (limit is 6000) ERROR: Atom 9060 velocity is nan nan nan (limit is 6000) ERROR: Atom 9063 velocity is nan nan nan (limit is 6000) ERROR: Atom 9064 velocity is nan nan nan (limit is 6000) ERROR: Atom 9068 velocity is nan nan nan (limit is 6000) ERROR: Atom 9069 velocity is nan nan nan (limit is 6000) ERROR: Atom 9240 velocity is nan nan nan (limit is 6000) ERROR: Atom 9241 velocity is nan nan nan (limit is 6000) ERROR: Atom 9247 velocity is nan nan nan (limit is 6000) ERROR: Atom 9248 velocity is nan nan nan (limit is 6000) ERROR: Atom 9251 velocity is nan nan nan (limit is 6000) ERROR: Atom 9252 velocity is nan nan nan (limit is 6000) ERROR: Atom 9255 velocity is nan nan nan (limit is 6000) ERROR: Atom 9256 velocity is nan nan nan (limit is 6000) ERROR: Atom 9260 velocity is nan nan nan (limit is 6000) ERROR: Atom 9261 velocity is nan nan nan (limit is 6000) ERROR: Atom 34 velocity is nan nan nan (limit is 6000) ERROR: Atom 35 velocity is nan nan nan (limit is 6000) ERROR: Atom 36 velocity is nan nan nan (limit is 6000) ERROR: Atom 139 velocity is nan nan nan (limit is 6000) ERROR: Atom 140 velocity is nan nan nan (limit is 6000) ERROR: Atom 141 velocity is nan nan nan (limit is 6000) ERROR: Atom 235 velocity is nan nan nan (limit is 6000) ERROR: Atom 236 velocity is nan nan nan (limit is 6000) ERROR: Atom 237 velocity is nan nan nan (limit is 6000) ERROR: Atom 259 velocity is nan nan nan (limit is 6000) ERROR: Atom 260 velocity is nan nan nan (limit is 6000) ERROR: Atom 261 velocity is nan nan nan (limit is 6000) ERROR: Atom 319 velocity is nan nan nan (limit is 6000) ERROR: Atom 320 velocity is nan nan nan (limit is 6000) ERROR: Atom 321 velocity is nan nan nan (limit is 6000) ERROR: Atom 331 velocity is nan nan nan (limit is 6000) ERROR: Atom 332 velocity is nan nan nan (limit is 6000) ERROR: Atom 333 velocity is nan nan nan (limit is 6000) ERROR: Atom 514 velocity is nan nan nan (limit is 6000) ERROR: Atom 515 velocity is nan nan nan (limit is 6000) ERROR: Atom 516 velocity is nan nan nan (limit is 6000) ERROR: Atom 577 velocity is nan nan nan (limit is 6000) ERROR: Atom 578 velocity is nan nan nan (limit is 6000) ERROR: Atom 579 velocity is nan nan nan (limit is 6000) ERROR: Atom 700 velocity is nan nan nan (limit is 6000) ERROR: Atom 701 velocity is nan nan nan (limit is 6000) ERROR: Atom 702 velocity is nan nan nan (limit is 6000) ERROR: Atom 742 velocity is nan nan nan (limit is 6000) ERROR: Atom 743 velocity is nan nan nan (limit is 6000) ERROR: Atom 744 velocity is nan nan nan (limit is 6000) ERROR: Atom 760 velocity is nan nan nan (limit is 6000) ERROR: Atom 761 velocity is nan nan nan (limit is 6000) ERROR: Atom 762 velocity is nan nan nan (limit is 6000) ERROR: Atom 808 velocity is nan nan nan (limit is 6000) ERROR: Atom 809 velocity is nan nan nan (limit is 6000) ERROR: Atom 810 velocity is nan nan nan (limit is 6000) ERROR: Atom 826 velocity is nan nan nan (limit is 6000) ERROR: Atom 827 velocity is nan nan nan (limit is 6000) ERROR: Atom 828 velocity is nan nan nan (limit is 6000) ERROR: Atom 844 velocity is nan nan nan (limit is 6000) ERROR: Atom 845 velocity is nan nan nan (limit is 6000) ERROR: Atom 846 velocity is nan nan nan (limit is 6000) ERROR: Atom 931 velocity is nan nan nan (limit is 6000) ERROR: Atom 932 velocity is nan nan nan (limit is 6000) ERROR: Atom 933 velocity is nan nan nan (limit is 6000) ERROR: Atom 964 velocity is nan nan nan (limit is 6000) ERROR: Atom 965 velocity is nan nan nan (limit is 6000) ERROR: Atom 966 velocity is nan nan nan (limit is 6000) ERROR: Atom 976 velocity is nan nan nan (limit is 6000) ERROR: Atom 977 velocity is nan nan nan (limit is 6000) ERROR: Atom 978 velocity is nan nan nan (limit is 6000) ERROR: Atom 1009 velocity is nan nan nan (limit is 6000) ERROR: Atom 1010 velocity is nan nan nan (limit is 6000) ERROR: Atom 1011 velocity is nan nan nan (limit is 6000) ERROR: Atom 1021 velocity is nan nan nan (limit is 6000) ERROR: Atom 1022 velocity is nan nan nan (limit is 6000) ERROR: Atom 1023 velocity is nan nan nan (limit is 6000) ERROR: Atom 1033 velocity is nan nan nan (limit is 6000) ERROR: Atom 1034 velocity is nan nan nan (limit is 6000) ERROR: Atom 1035 velocity is nan nan nan (limit is 6000) ERROR: Atom 1099 velocity is nan nan nan (limit is 6000) ERROR: Atom 1100 velocity is nan nan nan (limit is 6000) ERROR: Atom 1101 velocity is nan nan nan (limit is 6000) ERROR: Atom 1114 velocity is nan nan nan (limit is 6000) ERROR: Atom 1115 velocity is nan nan nan (limit is 6000) ERROR: Atom 1116 velocity is nan nan nan (limit is 6000) ERROR: Atom 1138 velocity is nan nan nan (limit is 6000) ERROR: Atom 1139 velocity is nan nan nan (limit is 6000) ERROR: Atom 1140 velocity is nan nan nan (limit is 6000) ERROR: Atom 1192 velocity is nan nan nan (limit is 6000) ERROR: Atom 1193 velocity is nan nan nan (limit is 6000) ERROR: Atom 1194 velocity is nan nan nan (limit is 6000) ERROR: Atom 1219 velocity is nan nan nan (limit is 6000) ERROR: Atom 1220 velocity is nan nan nan (limit is 6000) ERROR: Atom 1221 velocity is nan nan nan (limit is 6000) ERROR: Atom 1336 velocity is nan nan nan (limit is 6000) ERROR: Atom 1337 velocity is nan nan nan (limit is 6000) ERROR: Atom 1338 velocity is nan nan nan (limit is 6000) ERROR: Atom 1357 velocity is nan nan nan (limit is 6000) ERROR: Atom 1358 velocity is nan nan nan (limit is 6000) ERROR: Atom 1359 velocity is nan nan nan (limit is 6000) ERROR: Atom 1405 velocity is nan nan nan (limit is 6000) ERROR: Atom 1406 velocity is nan nan nan (limit is 6000) ERROR: Atom 1407 velocity is nan nan nan (limit is 6000) ERROR: Atom 1411 velocity is nan nan nan (limit is 6000) ERROR: Atom 1412 velocity is nan nan nan (limit is 6000) ERROR: Atom 1413 velocity is nan nan nan (limit is 6000) ERROR: Atom 1429 velocity is nan nan nan (limit is 6000) ERROR: Atom 1430 velocity is nan nan nan (limit is 6000) ERROR: Atom 1431 velocity is nan nan nan (limit is 6000) ERROR: Atom 1501 velocity is nan nan nan (limit is 6000) ERROR: Atom 1502 velocity is nan nan nan (limit is 6000) ERROR: Atom 1503 velocity is nan nan nan (limit is 6000) ERROR: Atom 1519 velocity is nan nan nan (limit is 6000) ERROR: Atom 1520 velocity is nan nan nan (limit is 6000) ERROR: Atom 1521 velocity is nan nan nan (limit is 6000) ERROR: Atom 1579 velocity is nan nan nan (limit is 6000) ERROR: Atom 1580 velocity is nan nan nan (limit is 6000) ERROR: Atom 1581 velocity is nan nan nan (limit is 6000) ERROR: Atom 1624 velocity is nan nan nan (limit is 6000) ERROR: Atom 1625 velocity is nan nan nan (limit is 6000) ERROR: Atom 1626 velocity is nan nan nan (limit is 6000) ERROR: Atom 1870 velocity is nan nan nan (limit is 6000) ERROR: Atom 1871 velocity is nan nan nan (limit is 6000) ERROR: Atom 1872 velocity is nan nan nan (limit is 6000) ERROR: Atom 1939 velocity is nan nan nan (limit is 6000) ERROR: Atom 1940 velocity is nan nan nan (limit is 6000) ERROR: Atom 1941 velocity is nan nan nan (limit is 6000) ERROR: Atom 1972 velocity is nan nan nan (limit is 6000) ERROR: Atom 1973 velocity is nan nan nan (limit is 6000) ERROR: Atom 1974 velocity is nan nan nan (limit is 6000) ERROR: Atom 1981 velocity is nan nan nan (limit is 6000) ERROR: Atom 1982 velocity is nan nan nan (limit is 6000) ERROR: Atom 1983 velocity is nan nan nan (limit is 6000) ERROR: Atom 1996 velocity is nan nan nan (limit is 6000) ERROR: Atom 1997 velocity is nan nan nan (limit is 6000) ERROR: Atom 1998 velocity is nan nan nan (limit is 6000) ERROR: Atom 2026 velocity is nan nan nan (limit is 6000) ERROR: Atom 2027 velocity is nan nan nan (limit is 6000) ERROR: Atom 2028 velocity is nan nan nan (limit is 6000) ERROR: Atom 2041 velocity is nan nan nan (limit is 6000) ERROR: Atom 2042 velocity is nan nan nan (limit is 6000) ERROR: Atom 2043 velocity is nan nan nan (limit is 6000) ERROR: Atom 2044 velocity is nan nan nan (limit is 6000) ERROR: Atom 2045 velocity is nan nan nan (limit is 6000) ERROR: Atom 2046 velocity is nan nan nan (limit is 6000) ERROR: Atom 2170 velocity is nan nan nan (limit is 6000) ERROR: Atom 2171 velocity is nan nan nan (limit is 6000) ERROR: Atom 2172 velocity is nan nan nan (limit is 6000) ERROR: Atom 2227 velocity is nan nan nan (limit is 6000) ERROR: Atom 2228 velocity is nan nan nan (limit is 6000) ERROR: Atom 2229 velocity is nan nan nan (limit is 6000) ERROR: Atom 2233 velocity is nan nan nan (limit is 6000) ERROR: Atom 2234 velocity is nan nan nan (limit is 6000) ERROR: Atom 2235 velocity is nan nan nan (limit is 6000) ERROR: Atom 2251 velocity is nan nan nan (limit is 6000) ERROR: Atom 2252 velocity is nan nan nan (limit is 6000) ERROR: Atom 2253 velocity is nan nan nan (limit is 6000) ERROR: Atom 2266 velocity is nan nan nan (limit is 6000) ERROR: Atom 2267 velocity is nan nan nan (limit is 6000) ERROR: Atom 2268 velocity is nan nan nan (limit is 6000) ERROR: Atom 2278 velocity is nan nan nan (limit is 6000) ERROR: Atom 2279 velocity is nan nan nan (limit is 6000) ERROR: Atom 2280 velocity is nan nan nan (limit is 6000) ERROR: Atom 2356 velocity is nan nan nan (limit is 6000) ERROR: Atom 2357 velocity is nan nan nan (limit is 6000) ERROR: Atom 2358 velocity is nan nan nan (limit is 6000) ERROR: Atom 2383 velocity is nan nan nan (limit is 6000) ERROR: Atom 2384 velocity is nan nan nan (limit is 6000) ERROR: Atom 2385 velocity is nan nan nan (limit is 6000) ERROR: Atom 2518 velocity is nan nan nan (limit is 6000) ERROR: Atom 2519 velocity is nan nan nan (limit is 6000) ERROR: Atom 2520 velocity is nan nan nan (limit is 6000) ERROR: Atom 2536 velocity is nan nan nan (limit is 6000) ERROR: Atom 2537 velocity is nan nan nan (limit is 6000) ERROR: Atom 2538 velocity is nan nan nan (limit is 6000) ERROR: Atom 2554 velocity is nan nan nan (limit is 6000) ERROR: Atom 2555 velocity is nan nan nan (limit is 6000) ERROR: Atom 2556 velocity is nan nan nan (limit is 6000) ERROR: Atom 2563 velocity is nan nan nan (limit is 6000) ERROR: Atom 2564 velocity is nan nan nan (limit is 6000) ERROR: Atom 2565 velocity is nan nan nan (limit is 6000) ERROR: Atom 2584 velocity is nan nan nan (limit is 6000) ERROR: Atom 2585 velocity is nan nan nan (limit is 6000) ERROR: Atom 2586 velocity is nan nan nan (limit is 6000) ERROR: Atom 2635 velocity is nan nan nan (limit is 6000) ERROR: Atom 2636 velocity is nan nan nan (limit is 6000) ERROR: Atom 2637 velocity is nan nan nan (limit is 6000) ERROR: Atom 2668 velocity is nan nan nan (limit is 6000) ERROR: Atom 2669 velocity is nan nan nan (limit is 6000) ERROR: Atom 2670 velocity is nan nan nan (limit is 6000) ERROR: Atom 2695 velocity is nan nan nan (limit is 6000) ERROR: Atom 2696 velocity is nan nan nan (limit is 6000) ERROR: Atom 2697 velocity is nan nan nan (limit is 6000) ERROR: Atom 2701 velocity is nan nan nan (limit is 6000) ERROR: Atom 2702 velocity is nan nan nan (limit is 6000) ERROR: Atom 2703 velocity is nan nan nan (limit is 6000) ERROR: Atom 2707 velocity is nan nan nan (limit is 6000) ERROR: Atom 2708 velocity is nan nan nan (limit is 6000) ERROR: Atom 2709 velocity is nan nan nan (limit is 6000) ERROR: Atom 2755 velocity is nan nan nan (limit is 6000) ERROR: Atom 2756 velocity is nan nan nan (limit is 6000) ERROR: Atom 2757 velocity is nan nan nan (limit is 6000) ERROR: Atom 2791 velocity is nan nan nan (limit is 6000) ERROR: Atom 2792 velocity is nan nan nan (limit is 6000) ERROR: Atom 2793 velocity is nan nan nan (limit is 6000) ERROR: Atom 2839 velocity is nan nan nan (limit is 6000) ERROR: Atom 2840 velocity is nan nan nan (limit is 6000) ERROR: Atom 2841 velocity is nan nan nan (limit is 6000) ERROR: Atom 3010 velocity is nan nan nan (limit is 6000) ERROR: Atom 3011 velocity is nan nan nan (limit is 6000) ERROR: Atom 3012 velocity is nan nan nan (limit is 6000) ERROR: Atom 3043 velocity is nan nan nan (limit is 6000) ERROR: Atom 3044 velocity is nan nan nan (limit is 6000) ERROR: Atom 3045 velocity is nan nan nan (limit is 6000) ERROR: Atom 3082 velocity is nan nan nan (limit is 6000) ERROR: Atom 3083 velocity is nan nan nan (limit is 6000) ERROR: Atom 3084 velocity is nan nan nan (limit is 6000) ERROR: Atom 3085 velocity is nan nan nan (limit is 6000) ERROR: Atom 3086 velocity is nan nan nan (limit is 6000) ERROR: Atom 3087 velocity is nan nan nan (limit is 6000) ERROR: Atom 3118 velocity is nan nan nan (limit is 6000) ERROR: Atom 3119 velocity is nan nan nan (limit is 6000) ERROR: Atom 3120 velocity is nan nan nan (limit is 6000) ERROR: Atom 3181 velocity is nan nan nan (limit is 6000) ERROR: Atom 3182 velocity is nan nan nan (limit is 6000) ERROR: Atom 3183 velocity is nan nan nan (limit is 6000) ERROR: Atom 3214 velocity is nan nan nan (limit is 6000) ERROR: Atom 3215 velocity is nan nan nan (limit is 6000) ERROR: Atom 3216 velocity is nan nan nan (limit is 6000) ERROR: Atom 3256 velocity is nan nan nan (limit is 6000) ERROR: Atom 3257 velocity is nan nan nan (limit is 6000) ERROR: Atom 3258 velocity is nan nan nan (limit is 6000) ERROR: Atom 3265 velocity is nan nan nan (limit is 6000) ERROR: Atom 3266 velocity is nan nan nan (limit is 6000) ERROR: Atom 3267 velocity is nan nan nan (limit is 6000) ERROR: Atom 3340 velocity is nan nan nan (limit is 6000) ERROR: Atom 3341 velocity is nan nan nan (limit is 6000) ERROR: Atom 3342 velocity is nan nan nan (limit is 6000) ERROR: Atom 3409 velocity is nan nan nan (limit is 6000) ERROR: Atom 3410 velocity is nan nan nan (limit is 6000) ERROR: Atom 3411 velocity is nan nan nan (limit is 6000) ERROR: Atom 3478 velocity is nan nan nan (limit is 6000) ERROR: Atom 3479 velocity is nan nan nan (limit is 6000) ERROR: Atom 3480 velocity is nan nan nan (limit is 6000) ERROR: Atom 3517 velocity is nan nan nan (limit is 6000) ERROR: Atom 3518 velocity is nan nan nan (limit is 6000) ERROR: Atom 3519 velocity is nan nan nan (limit is 6000) ERROR: Atom 3592 velocity is nan nan nan (limit is 6000) ERROR: Atom 3593 velocity is nan nan nan (limit is 6000) ERROR: Atom 3594 velocity is nan nan nan (limit is 6000) ERROR: Atom 3604 velocity is nan nan nan (limit is 6000) ERROR: Atom 3605 velocity is nan nan nan (limit is 6000) ERROR: Atom 3606 velocity is nan nan nan (limit is 6000) ERROR: Atom 3616 velocity is nan nan nan (limit is 6000) ERROR: Atom 3617 velocity is nan nan nan (limit is 6000) ERROR: Atom 3618 velocity is nan nan nan (limit is 6000) ERROR: Atom 3706 velocity is nan nan nan (limit is 6000) ERROR: Atom 3707 velocity is nan nan nan (limit is 6000) ERROR: Atom 3708 velocity is nan nan nan (limit is 6000) ERROR: Atom 3823 velocity is nan nan nan (limit is 6000) ERROR: Atom 3824 velocity is nan nan nan (limit is 6000) ERROR: Atom 3825 velocity is nan nan nan (limit is 6000) ERROR: Atom 3880 velocity is nan nan nan (limit is 6000) ERROR: Atom 3881 velocity is nan nan nan (limit is 6000) ERROR: Atom 3882 velocity is nan nan nan (limit is 6000) ERROR: Atom 3892 velocity is nan nan nan (limit is 6000) ERROR: Atom 3893 velocity is nan nan nan (limit is 6000) ERROR: Atom 3894 velocity is nan nan nan (limit is 6000) ERROR: Atom 3955 velocity is nan nan nan (limit is 6000) ERROR: Atom 3956 velocity is nan nan nan (limit is 6000) ERROR: Atom 3957 velocity is nan nan nan (limit is 6000) ERROR: Atom 4024 velocity is nan nan nan (limit is 6000) ERROR: Atom 4025 velocity is nan nan nan (limit is 6000) ERROR: Atom 4026 velocity is nan nan nan (limit is 6000) ERROR: Atom 4030 velocity is nan nan nan (limit is 6000) ERROR: Atom 4031 velocity is nan nan nan (limit is 6000) ERROR: Atom 4032 velocity is nan nan nan (limit is 6000) ERROR: Atom 4084 velocity is nan nan nan (limit is 6000) ERROR: Atom 4085 velocity is nan nan nan (limit is 6000) ERROR: Atom 4086 velocity is nan nan nan (limit is 6000) ERROR: Atom 4132 velocity is nan nan nan (limit is 6000) ERROR: Atom 4133 velocity is nan nan nan (limit is 6000) ERROR: Atom 4134 velocity is nan nan nan (limit is 6000) ERROR: Atom 4147 velocity is nan nan nan (limit is 6000) ERROR: Atom 4148 velocity is nan nan nan (limit is 6000) ERROR: Atom 4149 velocity is nan nan nan (limit is 6000) ERROR: Atom 4168 velocity is nan nan nan (limit is 6000) ERROR: Atom 4169 velocity is nan nan nan (limit is 6000) ERROR: Atom 4170 velocity is nan nan nan (limit is 6000) ERROR: Atom 4309 velocity is nan nan nan (limit is 6000) ERROR: Atom 4310 velocity is nan nan nan (limit is 6000) ERROR: Atom 4311 velocity is nan nan nan (limit is 6000) ERROR: Atom 4327 velocity is nan nan nan (limit is 6000) ERROR: Atom 4328 velocity is nan nan nan (limit is 6000) ERROR: Atom 4329 velocity is nan nan nan (limit is 6000) ERROR: Atom 4336 velocity is nan nan nan (limit is 6000) ERROR: Atom 4337 velocity is nan nan nan (limit is 6000) ERROR: Atom 4338 velocity is nan nan nan (limit is 6000) ERROR: Atom 4399 velocity is nan nan nan (limit is 6000) ERROR: Atom 4400 velocity is nan nan nan (limit is 6000) ERROR: Atom 4401 velocity is nan nan nan (limit is 6000) ERROR: Atom 4447 velocity is nan nan nan (limit is 6000) ERROR: Atom 4448 velocity is nan nan nan (limit is 6000) ERROR: Atom 4449 velocity is nan nan nan (limit is 6000) ERROR: Atom 4450 velocity is nan nan nan (limit is 6000) ERROR: Atom 4451 velocity is nan nan nan (limit is 6000) ERROR: Atom 4452 velocity is nan nan nan (limit is 6000) ERROR: Atom 3601 velocity is nan nan nan (limit is 6000) ERROR: Atom 3602 velocity is nan nan nan (limit is 6000) ERROR: Atom 3603 velocity is nan nan nan (limit is 6000) ERROR: Atom 1540 velocity is nan nan nan (limit is 6000) ERROR: Atom 1541 velocity is nan nan nan (limit is 6000) ERROR: Atom 1542 velocity is nan nan nan (limit is 6000) ERROR: Atom 7699 velocity is nan nan nan (limit is 6000) ERROR: Atom 7700 velocity is nan nan nan (limit is 6000) ERROR: Atom 7701 velocity is nan nan nan (limit is 6000) ERROR: Atom 1198 velocity is nan nan nan (limit is 6000) ERROR: Atom 1199 velocity is nan nan nan (limit is 6000) ERROR: Atom 1200 velocity is nan nan nan (limit is 6000) ERROR: Atom 3505 velocity is nan nan nan (limit is 6000) ERROR: Atom 3506 velocity is nan nan nan (limit is 6000) ERROR: Atom 3507 velocity is nan nan nan (limit is 6000) ERROR: Atom 3946 velocity is nan nan nan (limit is 6000) ERROR: Atom 3947 velocity is nan nan nan (limit is 6000) ERROR: Atom 3948 velocity is nan nan nan (limit is 6000) ERROR: Atom 7813 velocity is nan nan nan (limit is 6000) ERROR: Atom 7814 velocity is nan nan nan (limit is 6000) ERROR: Atom 7815 velocity is nan nan nan (limit is 6000) ERROR: Atom 1675 velocity is nan nan nan (limit is 6000) ERROR: Atom 1676 velocity is nan nan nan (limit is 6000) ERROR: Atom 1677 velocity is nan nan nan (limit is 6000) ERROR: Atom 5227 velocity is nan nan nan (limit is 6000) ERROR: Atom 5228 velocity is nan nan nan (limit is 6000) ERROR: Atom 5229 velocity is nan nan nan (limit is 6000) ERROR: Atom 460 velocity is nan nan nan (limit is 6000) ERROR: Atom 461 velocity is nan nan nan (limit is 6000) ERROR: Atom 462 velocity is nan nan nan (limit is 6000) ERROR: Atom 4966 velocity is nan nan nan (limit is 6000) ERROR: Atom 4967 velocity is nan nan nan (limit is 6000) ERROR: Atom 4968 velocity is nan nan nan (limit is 6000) ERROR: Atom 4477 velocity is nan nan nan (limit is 6000) ERROR: Atom 4478 velocity is nan nan nan (limit is 6000) ERROR: Atom 4479 velocity is nan nan nan (limit is 6000) ERROR: Atom 7 velocity is nan nan nan (limit is 6000) ERROR: Atom 8 velocity is nan nan nan (limit is 6000) ERROR: Atom 9 velocity is nan nan nan (limit is 6000) ERROR: Atom 2449 velocity is nan nan nan (limit is 6000) ERROR: Atom 2450 velocity is nan nan nan (limit is 6000) ERROR: Atom 2451 velocity is nan nan nan (limit is 6000) ERROR: Atom 1933 velocity is nan nan nan (limit is 6000) ERROR: Atom 1934 velocity is nan nan nan (limit is 6000) ERROR: Atom 1935 velocity is nan nan nan (limit is 6000) ERROR: Atom 8722 velocity is nan nan nan (limit is 6000) ERROR: Atom 8723 velocity is nan nan nan (limit is 6000) ERROR: Atom 8724 velocity is nan nan nan (limit is 6000) ERROR: Atom 4204 velocity is nan nan nan (limit is 6000) ERROR: Atom 4205 velocity is nan nan nan (limit is 6000) ERROR: Atom 4206 velocity is nan nan nan (limit is 6000) ERROR: Atom 5041 velocity is nan nan nan (limit is 6000) ERROR: Atom 5042 velocity is nan nan nan (limit is 6000) ERROR: Atom 5043 velocity is nan nan nan (limit is 6000) ERROR: Atom 3658 velocity is nan nan nan (limit is 6000) ERROR: Atom 3659 velocity is nan nan nan (limit is 6000) ERROR: Atom 3660 velocity is nan nan nan (limit is 6000) ERROR: Atom 2545 velocity is nan nan nan (limit is 6000) ERROR: Atom 2546 velocity is nan nan nan (limit is 6000) ERROR: Atom 2547 velocity is nan nan nan (limit is 6000) ERROR: Atom 1786 velocity is nan nan nan (limit is 6000) ERROR: Atom 1787 velocity is nan nan nan (limit is 6000) ERROR: Atom 1788 velocity is nan nan nan (limit is 6000) ERROR: Atom 1249 velocity is nan nan nan (limit is 6000) ERROR: Atom 1250 velocity is nan nan nan (limit is 6000) ERROR: Atom 1251 velocity is nan nan nan (limit is 6000) ERROR: Atom 835 velocity is nan nan nan (limit is 6000) ERROR: Atom 836 velocity is nan nan nan (limit is 6000) ERROR: Atom 837 velocity is nan nan nan (limit is 6000) ERROR: Atom 3286 velocity is nan nan nan (limit is 6000) ERROR: Atom 3287 velocity is nan nan nan (limit is 6000) ERROR: Atom 3288 velocity is nan nan nan (limit is 6000) ERROR: Atom 3766 velocity is nan nan nan (limit is 6000) ERROR: Atom 3767 velocity is nan nan nan (limit is 6000) ERROR: Atom 3768 velocity is nan nan nan (limit is 6000) ERROR: Atom 2206 velocity is nan nan nan (limit is 6000) ERROR: Atom 2207 velocity is nan nan nan (limit is 6000) ERROR: Atom 2208 velocity is nan nan nan (limit is 6000) ERROR: Atom 1093 velocity is nan nan nan (limit is 6000) ERROR: Atom 1094 velocity is nan nan nan (limit is 6000) ERROR: Atom 1095 velocity is nan nan nan (limit is 6000) ERROR: Atom 2656 velocity is nan nan nan (limit is 6000) ERROR: Atom 2657 velocity is nan nan nan (limit is 6000) ERROR: Atom 2658 velocity is nan nan nan (limit is 6000) ERROR: Atom 4141 velocity is nan nan nan (limit is 6000) ERROR: Atom 4142 velocity is nan nan nan (limit is 6000) ERROR: Atom 4143 velocity is nan nan nan (limit is 6000) ERROR: Atom 4270 velocity is nan nan nan (limit is 6000) ERROR: Atom 4271 velocity is nan nan nan (limit is 6000) ERROR: Atom 4272 velocity is nan nan nan (limit is 6000) ERROR: Atom 1612 velocity is nan nan nan (limit is 6000) ERROR: Atom 1613 velocity is nan nan nan (limit is 6000) ERROR: Atom 1614 velocity is nan nan nan (limit is 6000) ERROR: Atom 3115 velocity is nan nan nan (limit is 6000) ERROR: Atom 3116 velocity is nan nan nan (limit is 6000) ERROR: Atom 3117 velocity is nan nan nan (limit is 6000) ERROR: Atom 8941 velocity is nan nan nan (limit is 6000) ERROR: Atom 8942 velocity is nan nan nan (limit is 6000) ERROR: Atom 8943 velocity is nan nan nan (limit is 6000) ERROR: Atom 2083 velocity is nan nan nan (limit is 6000) ERROR: Atom 2084 velocity is nan nan nan (limit is 6000) ERROR: Atom 2085 velocity is nan nan nan (limit is 6000) ERROR: Atom 2284 velocity is nan nan nan (limit is 6000) ERROR: Atom 2285 velocity is nan nan nan (limit is 6000) ERROR: Atom 2286 velocity is nan nan nan (limit is 6000) ERROR: Atom 6706 velocity is nan nan nan (limit is 6000) ERROR: Atom 6707 velocity is nan nan nan (limit is 6000) ERROR: Atom 6708 velocity is nan nan nan (limit is 6000) ERROR: Atom 2728 velocity is nan nan nan (limit is 6000) ERROR: Atom 2729 velocity is nan nan nan (limit is 6000) ERROR: Atom 2730 velocity is nan nan nan (limit is 6000) ERROR: Atom 874 velocity is nan nan nan (limit is 6000) ERROR: Atom 875 velocity is nan nan nan (limit is 6000) ERROR: Atom 876 velocity is nan nan nan (limit is 6000) ERROR: Atom 5299 velocity is nan nan nan (limit is 6000) ERROR: Atom 5300 velocity is nan nan nan (limit is 6000) ERROR: Atom 5301 velocity is nan nan nan (limit is 6000) ERROR: Atom 5347 velocity is nan nan nan (limit is 6000) ERROR: Atom 5348 velocity is nan nan nan (limit is 6000) ERROR: Atom 5349 velocity is nan nan nan (limit is 6000) ERROR: Atom 7546 velocity is nan nan nan (limit is 6000) ERROR: Atom 7547 velocity is nan nan nan (limit is 6000) ERROR: Atom 7548 velocity is nan nan nan (limit is 6000) ERROR: Atom 5953 velocity is nan nan nan (limit is 6000) ERROR: Atom 5954 velocity is nan nan nan (limit is 6000) ERROR: Atom 5955 velocity is nan nan nan (limit is 6000) ERROR: Atom 736 velocity is nan nan nan (limit is 6000) ERROR: Atom 737 velocity is nan nan nan (limit is 6000) ERROR: Atom 738 velocity is nan nan nan (limit is 6000) ERROR: Atom 280 velocity is nan nan nan (limit is 6000) ERROR: Atom 281 velocity is nan nan nan (limit is 6000) ERROR: Atom 282 velocity is nan nan nan (limit is 6000) ERROR: Atom 7432 velocity is nan nan nan (limit is 6000) ERROR: Atom 7433 velocity is nan nan nan (limit is 6000) ERROR: Atom 7434 velocity is nan nan nan (limit is 6000) ERROR: Atom 3661 velocity is nan nan nan (limit is 6000) ERROR: Atom 3662 velocity is nan nan nan (limit is 6000) ERROR: Atom 3663 velocity is nan nan nan (limit is 6000) ERROR: Atom 5209 velocity is nan nan nan (limit is 6000) ERROR: Atom 5210 velocity is nan nan nan (limit is 6000) ERROR: Atom 5211 velocity is nan nan nan (limit is 6000) ERROR: Atom 8728 velocity is nan nan nan (limit is 6000) ERROR: Atom 8729 velocity is nan nan nan (limit is 6000) ERROR: Atom 8730 velocity is nan nan nan (limit is 6000) ERROR: Atom 3403 velocity is nan nan nan (limit is 6000) ERROR: Atom 3404 velocity is nan nan nan (limit is 6000) ERROR: Atom 3405 velocity is nan nan nan (limit is 6000) ERROR: Atom 8998 velocity is nan nan nan (limit is 6000) ERROR: Atom 8999 velocity is nan nan nan (limit is 6000) ERROR: Atom 9000 velocity is nan nan nan (limit is 6000) ERROR: Atom 2749 velocity is nan nan nan (limit is 6000) ERROR: Atom 2750 velocity is nan nan nan (limit is 6000) ERROR: Atom 2751 velocity is nan nan nan (limit is 6000) ERROR: Atom 6451 velocity is nan nan nan (limit is 6000) ERROR: Atom 6452 velocity is nan nan nan (limit is 6000) ERROR: Atom 6453 velocity is nan nan nan (limit is 6000) ERROR: Atom 7012 velocity is nan nan nan (limit is 6000) ERROR: Atom 7013 velocity is nan nan nan (limit is 6000) ERROR: Atom 7014 velocity is nan nan nan (limit is 6000) ERROR: Atom 3370 velocity is nan nan nan (limit is 6000) ERROR: Atom 3371 velocity is nan nan nan (limit is 6000) ERROR: Atom 3372 velocity is nan nan nan (limit is 6000) ERROR: Atom 3232 velocity is nan nan nan (limit is 6000) ERROR: Atom 3233 velocity is nan nan nan (limit is 6000) ERROR: Atom 3234 velocity is nan nan nan (limit is 6000) ERROR: Atom 1903 velocity is nan nan nan (limit is 6000) ERROR: Atom 1904 velocity is nan nan nan (limit is 6000) ERROR: Atom 1905 velocity is nan nan nan (limit is 6000) ERROR: Atom 571 velocity is nan nan nan (limit is 6000) ERROR: Atom 572 velocity is nan nan nan (limit is 6000) ERROR: Atom 573 velocity is nan nan nan (limit is 6000) ERROR: Atom 619 velocity is nan nan nan (limit is 6000) ERROR: Atom 620 velocity is nan nan nan (limit is 6000) ERROR: Atom 621 velocity is nan nan nan (limit is 6000) ERROR: Atom 7597 velocity is nan nan nan (limit is 6000) ERROR: Atom 7598 velocity is nan nan nan (limit is 6000) ERROR: Atom 7599 velocity is nan nan nan (limit is 6000) ERROR: Atom 5386 velocity is nan nan nan (limit is 6000) ERROR: Atom 5387 velocity is nan nan nan (limit is 6000) ERROR: Atom 5388 velocity is nan nan nan (limit is 6000) ERROR: Atom 8566 velocity is nan nan nan (limit is 6000) ERROR: Atom 8567 velocity is nan nan nan (limit is 6000) ERROR: Atom 8568 velocity is nan nan nan (limit is 6000) ERROR: Atom 5014 velocity is nan nan nan (limit is 6000) ERROR: Atom 5015 velocity is nan nan nan (limit is 6000) ERROR: Atom 5016 velocity is nan nan nan (limit is 6000) ERROR: Atom 3049 velocity is nan nan nan (limit is 6000) ERROR: Atom 3050 velocity is nan nan nan (limit is 6000) ERROR: Atom 3051 velocity is nan nan nan (limit is 6000) ERROR: Atom 2683 velocity is nan nan nan (limit is 6000) ERROR: Atom 2684 velocity is nan nan nan (limit is 6000) ERROR: Atom 2685 velocity is nan nan nan (limit is 6000) ERROR: Atom 1750 velocity is nan nan nan (limit is 6000) ERROR: Atom 1751 velocity is nan nan nan (limit is 6000) ERROR: Atom 1752 velocity is nan nan nan (limit is 6000) ERROR: Atom 6805 velocity is nan nan nan (limit is 6000) ERROR: Atom 6806 velocity is nan nan nan (limit is 6000) ERROR: Atom 6807 velocity is nan nan nan (limit is 6000) ERROR: Atom 5116 velocity is nan nan nan (limit is 6000) ERROR: Atom 5117 velocity is nan nan nan (limit is 6000) ERROR: Atom 5118 velocity is nan nan nan (limit is 6000) ERROR: Atom 3565 velocity is nan nan nan (limit is 6000) ERROR: Atom 3566 velocity is nan nan nan (limit is 6000) ERROR: Atom 3567 velocity is nan nan nan (limit is 6000) ERROR: Atom 4978 velocity is nan nan nan (limit is 6000) ERROR: Atom 4979 velocity is nan nan nan (limit is 6000) ERROR: Atom 4980 velocity is nan nan nan (limit is 6000) ERROR: Atom 175 velocity is nan nan nan (limit is 6000) ERROR: Atom 176 velocity is nan nan nan (limit is 6000) ERROR: Atom 177 velocity is nan nan nan (limit is 6000) ERROR: Atom 4042 velocity is nan nan nan (limit is 6000) ERROR: Atom 4043 velocity is nan nan nan (limit is 6000) ERROR: Atom 4044 velocity is nan nan nan (limit is 6000) ERROR: Atom 1804 velocity is nan nan nan (limit is 6000) ERROR: Atom 1805 velocity is nan nan nan (limit is 6000) ERROR: Atom 1806 velocity is nan nan nan (limit is 6000) ERROR: Atom 1735 velocity is nan nan nan (limit is 6000) ERROR: Atom 1736 velocity is nan nan nan (limit is 6000) ERROR: Atom 1737 velocity is nan nan nan (limit is 6000) ERROR: Atom 7840 velocity is nan nan nan (limit is 6000) ERROR: Atom 7841 velocity is nan nan nan (limit is 6000) ERROR: Atom 7842 velocity is nan nan nan (limit is 6000) ERROR: Atom 2275 velocity is nan nan nan (limit is 6000) ERROR: Atom 2276 velocity is nan nan nan (limit is 6000) ERROR: Atom 2277 velocity is nan nan nan (limit is 6000) ERROR: Atom 2947 velocity is nan nan nan (limit is 6000) ERROR: Atom 2948 velocity is nan nan nan (limit is 6000) ERROR: Atom 2949 velocity is nan nan nan (limit is 6000) ERROR: Atom 121 velocity is nan nan nan (limit is 6000) ERROR: Atom 122 velocity is nan nan nan (limit is 6000) ERROR: Atom 123 velocity is nan nan nan (limit is 6000) ERROR: Atom 2752 velocity is nan nan nan (limit is 6000) ERROR: Atom 2753 velocity is nan nan nan (limit is 6000) ERROR: Atom 2754 velocity is nan nan nan (limit is 6000) ERROR: Atom 8929 velocity is nan nan nan (limit is 6000) ERROR: Atom 8930 velocity is nan nan nan (limit is 6000) ERROR: Atom 8931 velocity is nan nan nan (limit is 6000) ERROR: Atom 1060 velocity is nan nan nan (limit is 6000) ERROR: Atom 1061 velocity is nan nan nan (limit is 6000) ERROR: Atom 1062 velocity is nan nan nan (limit is 6000) ERROR: Atom 8173 velocity is nan nan nan (limit is 6000) ERROR: Atom 8174 velocity is nan nan nan (limit is 6000) ERROR: Atom 8175 velocity is nan nan nan (limit is 6000) ERROR: Atom 5254 velocity is nan nan nan (limit is 6000) ERROR: Atom 5255 velocity is nan nan nan (limit is 6000) ERROR: Atom 5256 velocity is nan nan nan (limit is 6000) ERROR: Atom 166 velocity is nan nan nan (limit is 6000) ERROR: Atom 167 velocity is nan nan nan (limit is 6000) ERROR: Atom 168 velocity is nan nan nan (limit is 6000) ERROR: Atom 2689 velocity is nan nan nan (limit is 6000) ERROR: Atom 2690 velocity is nan nan nan (limit is 6000) ERROR: Atom 2691 velocity is nan nan nan (limit is 6000) ERROR: Atom 73 velocity is nan nan nan (limit is 6000) ERROR: Atom 74 velocity is nan nan nan (limit is 6000) ERROR: Atom 75 velocity is nan nan nan (limit is 6000) ERROR: Atom 8560 velocity is nan nan nan (limit is 6000) ERROR: Atom 8561 velocity is nan nan nan (limit is 6000) ERROR: Atom 8562 velocity is nan nan nan (limit is 6000) ERROR: Atom 4312 velocity is nan nan nan (limit is 6000) ERROR: Atom 4313 velocity is nan nan nan (limit is 6000) ERROR: Atom 4314 velocity is nan nan nan (limit is 6000) ERROR: Atom 709 velocity is nan nan nan (limit is 6000) ERROR: Atom 710 velocity is nan nan nan (limit is 6000) ERROR: Atom 711 velocity is nan nan nan (limit is 6000) ERROR: Atom 3052 velocity is nan nan nan (limit is 6000) ERROR: Atom 3053 velocity is nan nan nan (limit is 6000) ERROR: Atom 3054 velocity is nan nan nan (limit is 6000) ERROR: Atom 7372 velocity is nan nan nan (limit is 6000) ERROR: Atom 7373 velocity is nan nan nan (limit is 6000) ERROR: Atom 7374 velocity is nan nan nan (limit is 6000) ERROR: Atom 7648 velocity is nan nan nan (limit is 6000) ERROR: Atom 7649 velocity is nan nan nan (limit is 6000) ERROR: Atom 7650 velocity is nan nan nan (limit is 6000) ERROR: Atom 310 velocity is nan nan nan (limit is 6000) ERROR: Atom 311 velocity is nan nan nan (limit is 6000) ERROR: Atom 312 velocity is nan nan nan (limit is 6000) ERROR: Atom 4195 velocity is nan nan nan (limit is 6000) ERROR: Atom 4196 velocity is nan nan nan (limit is 6000) ERROR: Atom 4197 velocity is nan nan nan (limit is 6000) ERROR: Atom 2797 velocity is nan nan nan (limit is 6000) ERROR: Atom 2798 velocity is nan nan nan (limit is 6000) ERROR: Atom 2799 velocity is nan nan nan (limit is 6000) ERROR: Atom 7636 velocity is nan nan nan (limit is 6000) ERROR: Atom 7637 velocity is nan nan nan (limit is 6000) ERROR: Atom 7638 velocity is nan nan nan (limit is 6000) ERROR: Atom 7387 velocity is nan nan nan (limit is 6000) ERROR: Atom 7388 velocity is nan nan nan (limit is 6000) ERROR: Atom 7389 velocity is nan nan nan (limit is 6000) ERROR: Atom 7027 velocity is nan nan nan (limit is 6000) ERROR: Atom 7028 velocity is nan nan nan (limit is 6000) ERROR: Atom 7029 velocity is nan nan nan (limit is 6000) ERROR: Atom 2761 velocity is nan nan nan (limit is 6000) ERROR: Atom 2762 velocity is nan nan nan (limit is 6000) ERROR: Atom 2763 velocity is nan nan nan (limit is 6000) ERROR: Atom 2056 velocity is nan nan nan (limit is 6000) ERROR: Atom 2057 velocity is nan nan nan (limit is 6000) ERROR: Atom 2058 velocity is nan nan nan (limit is 6000) ERROR: Atom 8137 velocity is nan nan nan (limit is 6000) ERROR: Atom 8138 velocity is nan nan nan (limit is 6000) ERROR: Atom 8139 velocity is nan nan nan (limit is 6000) ERROR: Atom 6562 velocity is nan nan nan (limit is 6000) ERROR: Atom 6563 velocity is nan nan nan (limit is 6000) ERROR: Atom 6564 velocity is nan nan nan (limit is 6000) ERROR: Atom 2641 velocity is nan nan nan (limit is 6000) ERROR: Atom 2642 velocity is nan nan nan (limit is 6000) ERROR: Atom 2643 velocity is nan nan nan (limit is 6000) ERROR: Atom 5932 velocity is nan nan nan (limit is 6000) ERROR: Atom 5933 velocity is nan nan nan (limit is 6000) ERROR: Atom 5934 velocity is nan nan nan (limit is 6000) ERROR: Atom 3613 velocity is nan nan nan (limit is 6000) ERROR: Atom 3614 velocity is nan nan nan (limit is 6000) ERROR: Atom 3615 velocity is nan nan nan (limit is 6000) ERROR: Atom 511 velocity is nan nan nan (limit is 6000) ERROR: Atom 512 velocity is nan nan nan (limit is 6000) ERROR: Atom 513 velocity is nan nan nan (limit is 6000) ERROR: Atom 6712 velocity is nan nan nan (limit is 6000) ERROR: Atom 6713 velocity is nan nan nan (limit is 6000) ERROR: Atom 6714 velocity is nan nan nan (limit is 6000) ERROR: Atom 2218 velocity is nan nan nan (limit is 6000) ERROR: Atom 2219 velocity is nan nan nan (limit is 6000) ERROR: Atom 2220 velocity is nan nan nan (limit is 6000) ERROR: Atom 6982 velocity is nan nan nan (limit is 6000) ERROR: Atom 6983 velocity is nan nan nan (limit is 6000) ERROR: Atom 6984 velocity is nan nan nan (limit is 6000) ERROR: Atom 679 velocity is nan nan nan (limit is 6000) ERROR: Atom 680 velocity is nan nan nan (limit is 6000) ERROR: Atom 681 velocity is nan nan nan (limit is 6000) ERROR: Atom 6037 velocity is nan nan nan (limit is 6000) ERROR: Atom 6038 velocity is nan nan nan (limit is 6000) ERROR: Atom 6039 velocity is nan nan nan (limit is 6000) ERROR: Atom 418 velocity is nan nan nan (limit is 6000) ERROR: Atom 419 velocity is nan nan nan (limit is 6000) ERROR: Atom 420 velocity is nan nan nan (limit is 6000) ERROR: Atom 4093 velocity is nan nan nan (limit is 6000) ERROR: Atom 4094 velocity is nan nan nan (limit is 6000) ERROR: Atom 4095 velocity is nan nan nan (limit is 6000) ERROR: Atom 3496 velocity is nan nan nan (limit is 6000) ERROR: Atom 3497 velocity is nan nan nan (limit is 6000) ERROR: Atom 3498 velocity is nan nan nan (limit is 6000) ERROR: Atom 1483 velocity is nan nan nan (limit is 6000) ERROR: Atom 1484 velocity is nan nan nan (limit is 6000) ERROR: Atom 1485 velocity is nan nan nan (limit is 6000) ERROR: Atom 3304 velocity is nan nan nan (limit is 6000) ERROR: Atom 3305 velocity is nan nan nan (limit is 6000) ERROR: Atom 3306 velocity is nan nan nan (limit is 6000) ERROR: Atom 1945 velocity is nan nan nan (limit is 6000) ERROR: Atom 1946 velocity is nan nan nan (limit is 6000) ERROR: Atom 1947 velocity is nan nan nan (limit is 6000) ERROR: Atom 715 velocity is nan nan nan (limit is 6000) ERROR: Atom 716 velocity is nan nan nan (limit is 6000) ERROR: Atom 717 velocity is nan nan nan (limit is 6000) ERROR: Atom 1228 velocity is nan nan nan (limit is 6000) ERROR: Atom 1229 velocity is nan nan nan (limit is 6000) ERROR: Atom 1230 velocity is nan nan nan (limit is 6000) ERROR: Atom 7885 velocity is nan nan nan (limit is 6000) ERROR: Atom 7886 velocity is nan nan nan (limit is 6000) ERROR: Atom 7887 velocity is nan nan nan (limit is 6000) ERROR: Atom 1129 velocity is nan nan nan (limit is 6000) ERROR: Atom 1130 velocity is nan nan nan (limit is 6000) ERROR: Atom 1131 velocity is nan nan nan (limit is 6000) ERROR: Atom 7141 velocity is nan nan nan (limit is 6000) ERROR: Atom 7142 velocity is nan nan nan (limit is 6000) ERROR: Atom 7143 velocity is nan nan nan (limit is 6000) ERROR: Atom 532 velocity is nan nan nan (limit is 6000) ERROR: Atom 533 velocity is nan nan nan (limit is 6000) ERROR: Atom 534 velocity is nan nan nan (limit is 6000) ERROR: Atom 5107 velocity is nan nan nan (limit is 6000) ERROR: Atom 5108 velocity is nan nan nan (limit is 6000) ERROR: Atom 5109 velocity is nan nan nan (limit is 6000) ERROR: Atom 4438 velocity is nan nan nan (limit is 6000) ERROR: Atom 4439 velocity is nan nan nan (limit is 6000) ERROR: Atom 4440 velocity is nan nan nan (limit is 6000) ERROR: Atom 3283 velocity is nan nan nan (limit is 6000) ERROR: Atom 3284 velocity is nan nan nan (limit is 6000) ERROR: Atom 3285 velocity is nan nan nan (limit is 6000) ERROR: Atom 526 velocity is nan nan nan (limit is 6000) ERROR: Atom 527 velocity is nan nan nan (limit is 6000) ERROR: Atom 528 velocity is nan nan nan (limit is 6000) ERROR: Atom 217 velocity is nan nan nan (limit is 6000) ERROR: Atom 218 velocity is nan nan nan (limit is 6000) ERROR: Atom 219 velocity is nan nan nan (limit is 6000) ERROR: Atom 4081 velocity is nan nan nan (limit is 6000) ERROR: Atom 4082 velocity is nan nan nan (limit is 6000) ERROR: Atom 4083 velocity is nan nan nan (limit is 6000) ERROR: Atom 454 velocity is nan nan nan (limit is 6000) ERROR: Atom 455 velocity is nan nan nan (limit is 6000) ERROR: Atom 456 velocity is nan nan nan (limit is 6000) ERROR: Atom 4243 velocity is nan nan nan (limit is 6000) ERROR: Atom 4244 velocity is nan nan nan (limit is 6000) ERROR: Atom 4245 velocity is nan nan nan (limit is 6000) ERROR: Atom 5170 velocity is nan nan nan (limit is 6000) ERROR: Atom 5171 velocity is nan nan nan (limit is 6000) ERROR: Atom 5172 velocity is nan nan nan (limit is 6000) ERROR: Atom 1462 velocity is nan nan nan (limit is 6000) ERROR: Atom 1463 velocity is nan nan nan (limit is 6000) ERROR: Atom 1464 velocity is nan nan nan (limit is 6000) ERROR: Atom 1543 velocity is nan nan nan (limit is 6000) ERROR: Atom 1544 velocity is nan nan nan (limit is 6000) ERROR: Atom 1545 velocity is nan nan nan (limit is 6000) ERROR: Atom 3943 velocity is nan nan nan (limit is 6000) ERROR: Atom 3944 velocity is nan nan nan (limit is 6000) ERROR: Atom 3945 velocity is nan nan nan (limit is 6000) ERROR: Atom 2524 velocity is nan nan nan (limit is 6000) ERROR: Atom 2525 velocity is nan nan nan (limit is 6000) ERROR: Atom 2526 velocity is nan nan nan (limit is 6000) ERROR: Atom 4930 velocity is nan nan nan (limit is 6000) ERROR: Atom 4931 velocity is nan nan nan (limit is 6000) ERROR: Atom 4932 velocity is nan nan nan (limit is 6000) ERROR: Atom 2590 velocity is nan nan nan (limit is 6000) ERROR: Atom 2591 velocity is nan nan nan (limit is 6000) ERROR: Atom 2592 velocity is nan nan nan (limit is 6000) ERROR: Atom 8101 velocity is nan nan nan (limit is 6000) ERROR: Atom 8102 velocity is nan nan nan (limit is 6000) ERROR: Atom 8103 velocity is nan nan nan (limit is 6000) ERROR: Atom 301 velocity is nan nan nan (limit is 6000) ERROR: Atom 302 velocity is nan nan nan (limit is 6000) ERROR: Atom 303 velocity is nan nan nan (limit is 6000) ERROR: Atom 3151 velocity is nan nan nan (limit is 6000) ERROR: Atom 3152 velocity is nan nan nan (limit is 6000) ERROR: Atom 3153 velocity is nan nan nan (limit is 6000) ERROR: Atom 2389 velocity is nan nan nan (limit is 6000) ERROR: Atom 2390 velocity is nan nan nan (limit is 6000) ERROR: Atom 2391 velocity is nan nan nan (limit is 6000) ERROR: Atom 7615 velocity is nan nan nan (limit is 6000) ERROR: Atom 7616 velocity is nan nan nan (limit is 6000) ERROR: Atom 7617 velocity is nan nan nan (limit is 6000) ERROR: Atom 847 velocity is nan nan nan (limit is 6000) ERROR: Atom 848 velocity is nan nan nan (limit is 6000) ERROR: Atom 849 velocity is nan nan nan (limit is 6000) ERROR: Atom 1333 velocity is nan nan nan (limit is 6000) ERROR: Atom 1334 velocity is nan nan nan (limit is 6000) ERROR: Atom 1335 velocity is nan nan nan (limit is 6000) ERROR: Atom 7717 velocity is nan nan nan (limit is 6000) ERROR: Atom 7718 velocity is nan nan nan (limit is 6000) ERROR: Atom 7719 velocity is nan nan nan (limit is 6000) ERROR: Atom 2662 velocity is nan nan nan (limit is 6000) ERROR: Atom 2663 velocity is nan nan nan (limit is 6000) ERROR: Atom 2664 velocity is nan nan nan (limit is 6000) ERROR: Atom 2785 velocity is nan nan nan (limit is 6000) ERROR: Atom 2786 velocity is nan nan nan (limit is 6000) ERROR: Atom 2787 velocity is nan nan nan (limit is 6000) ERROR: Atom 1012 velocity is nan nan nan (limit is 6000) ERROR: Atom 1013 velocity is nan nan nan (limit is 6000) ERROR: Atom 1014 velocity is nan nan nan (limit is 6000) ERROR: Atom 7411 velocity is nan nan nan (limit is 6000) ERROR: Atom 7412 velocity is nan nan nan (limit is 6000) ERROR: Atom 7413 velocity is nan nan nan (limit is 6000) ERROR: Atom 2137 velocity is nan nan nan (limit is 6000) ERROR: Atom 2138 velocity is nan nan nan (limit is 6000) ERROR: Atom 2139 velocity is nan nan nan (limit is 6000) ERROR: Atom 5539 velocity is nan nan nan (limit is 6000) ERROR: Atom 5540 velocity is nan nan nan (limit is 6000) ERROR: Atom 5541 velocity is nan nan nan (limit is 6000) ERROR: Atom 3988 velocity is nan nan nan (limit is 6000) ERROR: Atom 3989 velocity is nan nan nan (limit is 6000) ERROR: Atom 3990 velocity is nan nan nan (limit is 6000) ERROR: Atom 4510 velocity is nan nan nan (limit is 6000) ERROR: Atom 4511 velocity is nan nan nan (limit is 6000) ERROR: Atom 4512 velocity is nan nan nan (limit is 6000) ERROR: Atom 3313 velocity is nan nan nan (limit is 6000) ERROR: Atom 3314 velocity is nan nan nan (limit is 6000) ERROR: Atom 3315 velocity is nan nan nan (limit is 6000) ERROR: Atom 6958 velocity is nan nan nan (limit is 6000) ERROR: Atom 6959 velocity is nan nan nan (limit is 6000) ERROR: Atom 6960 velocity is nan nan nan (limit is 6000) ERROR: Atom 7465 velocity is nan nan nan (limit is 6000) ERROR: Atom 7466 velocity is nan nan nan (limit is 6000) ERROR: Atom 7467 velocity is nan nan nan (limit is 6000) ERROR: Atom 4294 velocity is nan nan nan (limit is 6000) ERROR: Atom 4295 velocity is nan nan nan (limit is 6000) ERROR: Atom 4296 velocity is nan nan nan (limit is 6000) ERROR: Atom 4492 velocity is nan nan nan (limit is 6000) ERROR: Atom 4493 velocity is nan nan nan (limit is 6000) ERROR: Atom 4494 velocity is nan nan nan (limit is 6000) ERROR: Atom 2200 velocity is nan nan nan (limit is 6000) ERROR: Atom 2201 velocity is nan nan nan (limit is 6000) ERROR: Atom 2202 velocity is nan nan nan (limit is 6000) ERROR: Atom 478 velocity is nan nan nan (limit is 6000) ERROR: Atom 479 velocity is nan nan nan (limit is 6000) ERROR: Atom 480 velocity is nan nan nan (limit is 6000) ERROR: Atom 1255 velocity is nan nan nan (limit is 6000) ERROR: Atom 1256 velocity is nan nan nan (limit is 6000) ERROR: Atom 1257 velocity is nan nan nan (limit is 6000) ERROR: Atom 4192 velocity is nan nan nan (limit is 6000) ERROR: Atom 4193 velocity is nan nan nan (limit is 6000) ERROR: Atom 4194 velocity is nan nan nan (limit is 6000) ERROR: Atom 5062 velocity is nan nan nan (limit is 6000) ERROR: Atom 5063 velocity is nan nan nan (limit is 6000) ERROR: Atom 5064 velocity is nan nan nan (limit is 6000) ERROR: Atom 4423 velocity is nan nan nan (limit is 6000) ERROR: Atom 4424 velocity is nan nan nan (limit is 6000) ERROR: Atom 4425 velocity is nan nan nan (limit is 6000) ERROR: Atom 1243 velocity is nan nan nan (limit is 6000) ERROR: Atom 1244 velocity is nan nan nan (limit is 6000) ERROR: Atom 1245 velocity is nan nan nan (limit is 6000) ERROR: Atom 7633 velocity is nan nan nan (limit is 6000) ERROR: Atom 7634 velocity is nan nan nan (limit is 6000) ERROR: Atom 7635 velocity is nan nan nan (limit is 6000) ERROR: Atom 3745 velocity is nan nan nan (limit is 6000) ERROR: Atom 3746 velocity is nan nan nan (limit is 6000) ERROR: Atom 3747 velocity is nan nan nan (limit is 6000) ERROR: Atom 49 velocity is nan nan nan (limit is 6000) ERROR: Atom 50 velocity is nan nan nan (limit is 6000) ERROR: Atom 51 velocity is nan nan nan (limit is 6000) ERROR: Atom 4501 velocity is nan nan nan (limit is 6000) ERROR: Atom 4502 velocity is nan nan nan (limit is 6000) ERROR: Atom 4503 velocity is nan nan nan (limit is 6000) ERROR: Atom 307 velocity is nan nan nan (limit is 6000) ERROR: Atom 308 velocity is nan nan nan (limit is 6000) ERROR: Atom 309 velocity is nan nan nan (limit is 6000) ERROR: Atom 3112 velocity is nan nan nan (limit is 6000) ERROR: Atom 3113 velocity is nan nan nan (limit is 6000) ERROR: Atom 3114 velocity is nan nan nan (limit is 6000) ERROR: Atom 5914 velocity is nan nan nan (limit is 6000) ERROR: Atom 5915 velocity is nan nan nan (limit is 6000) ERROR: Atom 5916 velocity is nan nan nan (limit is 6000) ERROR: Atom 3730 velocity is nan nan nan (limit is 6000) ERROR: Atom 3731 velocity is nan nan nan (limit is 6000) ERROR: Atom 3732 velocity is nan nan nan (limit is 6000) ERROR: Atom 8170 velocity is nan nan nan (limit is 6000) ERROR: Atom 8171 velocity is nan nan nan (limit is 6000) ERROR: Atom 8172 velocity is nan nan nan (limit is 6000) ERROR: Atom 6178 velocity is nan nan nan (limit is 6000) ERROR: Atom 6179 velocity is nan nan nan (limit is 6000) ERROR: Atom 6180 velocity is nan nan nan (limit is 6000) ERROR: Atom 5458 velocity is nan nan nan (limit is 6000) ERROR: Atom 5459 velocity is nan nan nan (limit is 6000) ERROR: Atom 5460 velocity is nan nan nan (limit is 6000) ERROR: Atom 2905 velocity is nan nan nan (limit is 6000) ERROR: Atom 2906 velocity is nan nan nan (limit is 6000) ERROR: Atom 2907 velocity is nan nan nan (limit is 6000) ERROR: Atom 2371 velocity is nan nan nan (limit is 6000) ERROR: Atom 2372 velocity is nan nan nan (limit is 6000) ERROR: Atom 2373 velocity is nan nan nan (limit is 6000) ERROR: Atom 2746 velocity is nan nan nan (limit is 6000) ERROR: Atom 2747 velocity is nan nan nan (limit is 6000) ERROR: Atom 2748 velocity is nan nan nan (limit is 6000) ERROR: Atom 6424 velocity is nan nan nan (limit is 6000) ERROR: Atom 6425 velocity is nan nan nan (limit is 6000) ERROR: Atom 6426 velocity is nan nan nan (limit is 6000) ERROR: Atom 3421 velocity is nan nan nan (limit is 6000) ERROR: Atom 3422 velocity is nan nan nan (limit is 6000) ERROR: Atom 3423 velocity is nan nan nan (limit is 6000) ERROR: Atom 3145 velocity is nan nan nan (limit is 6000) ERROR: Atom 3146 velocity is nan nan nan (limit is 6000) ERROR: Atom 3147 velocity is nan nan nan (limit is 6000) ERROR: Atom 8494 velocity is nan nan nan (limit is 6000) ERROR: Atom 8495 velocity is nan nan nan (limit is 6000) ERROR: Atom 8496 velocity is nan nan nan (limit is 6000) ERROR: Atom 2353 velocity is nan nan nan (limit is 6000) ERROR: Atom 2354 velocity is nan nan nan (limit is 6000) ERROR: Atom 2355 velocity is nan nan nan (limit is 6000) ERROR: Atom 1417 velocity is nan nan nan (limit is 6000) ERROR: Atom 1418 velocity is nan nan nan (limit is 6000) ERROR: Atom 1419 velocity is nan nan nan (limit is 6000) ERROR: Atom 208 velocity is nan nan nan (limit is 6000) ERROR: Atom 209 velocity is nan nan nan (limit is 6000) ERROR: Atom 210 velocity is nan nan nan (limit is 6000) ERROR: Atom 2434 velocity is nan nan nan (limit is 6000) ERROR: Atom 2435 velocity is nan nan nan (limit is 6000) ERROR: Atom 2436 velocity is nan nan nan (limit is 6000) ERROR: Atom 7123 velocity is nan nan nan (limit is 6000) ERROR: Atom 7124 velocity is nan nan nan (limit is 6000) ERROR: Atom 7125 velocity is nan nan nan (limit is 6000) ERROR: Atom 6670 velocity is nan nan nan (limit is 6000) ERROR: Atom 6671 velocity is nan nan nan (limit is 6000) ERROR: Atom 6672 velocity is nan nan nan (limit is 6000) ERROR: Atom 340 velocity is nan nan nan (limit is 6000) ERROR: Atom 341 velocity is nan nan nan (limit is 6000) ERROR: Atom 342 velocity is nan nan nan (limit is 6000) ERROR: Atom 1744 velocity is nan nan nan (limit is 6000) ERROR: Atom 1745 velocity is nan nan nan (limit is 6000) ERROR: Atom 1746 velocity is nan nan nan (limit is 6000) ERROR: Atom 4618 velocity is nan nan nan (limit is 6000) ERROR: Atom 4619 velocity is nan nan nan (limit is 6000) ERROR: Atom 4620 velocity is nan nan nan (limit is 6000) ERROR: Atom 3586 velocity is nan nan nan (limit is 6000) ERROR: Atom 3587 velocity is nan nan nan (limit is 6000) ERROR: Atom 3588 velocity is nan nan nan (limit is 6000) ERROR: Atom 646 velocity is nan nan nan (limit is 6000) ERROR: Atom 647 velocity is nan nan nan (limit is 6000) ERROR: Atom 648 velocity is nan nan nan (limit is 6000) ERROR: Atom 3397 velocity is nan nan nan (limit is 6000) ERROR: Atom 3398 velocity is nan nan nan (limit is 6000) ERROR: Atom 3399 velocity is nan nan nan (limit is 6000) ERROR: Atom 2788 velocity is nan nan nan (limit is 6000) ERROR: Atom 2789 velocity is nan nan nan (limit is 6000) ERROR: Atom 2790 velocity is nan nan nan (limit is 6000) ERROR: Atom 5275 velocity is nan nan nan (limit is 6000) ERROR: Atom 5276 velocity is nan nan nan (limit is 6000) ERROR: Atom 5277 velocity is nan nan nan (limit is 6000) ERROR: Atom 1279 velocity is nan nan nan (limit is 6000) ERROR: Atom 1280 velocity is nan nan nan (limit is 6000) ERROR: Atom 1281 velocity is nan nan nan (limit is 6000) ERROR: Atom 3889 velocity is nan nan nan (limit is 6000) ERROR: Atom 3890 velocity is nan nan nan (limit is 6000) ERROR: Atom 3891 velocity is nan nan nan (limit is 6000) ERROR: Atom 2566 velocity is nan nan nan (limit is 6000) ERROR: Atom 2567 velocity is nan nan nan (limit is 6000) ERROR: Atom 2568 velocity is nan nan nan (limit is 6000) ERROR: Atom 1189 velocity is nan nan nan (limit is 6000) ERROR: Atom 1190 velocity is nan nan nan (limit is 6000) ERROR: Atom 1191 velocity is nan nan nan (limit is 6000) ERROR: Atom 7780 velocity is nan nan nan (limit is 6000) ERROR: Atom 7781 velocity is nan nan nan (limit is 6000) ERROR: Atom 7782 velocity is nan nan nan (limit is 6000) ERROR: Atom 4567 velocity is nan nan nan (limit is 6000) ERROR: Atom 4568 velocity is nan nan nan (limit is 6000) ERROR: Atom 4569 velocity is nan nan nan (limit is 6000) ERROR: Atom 5890 velocity is nan nan nan (limit is 6000) ERROR: Atom 5891 velocity is nan nan nan (limit is 6000) ERROR: Atom 5892 velocity is nan nan nan (limit is 6000) ERROR: Atom 1291 velocity is nan nan nan (limit is 6000) ERROR: Atom 1292 velocity is nan nan nan (limit is 6000) ERROR: Atom 1293 velocity is nan nan nan (limit is 6000) ERROR: Atom 4522 velocity is nan nan nan (limit is 6000) ERROR: Atom 4523 velocity is nan nan nan (limit is 6000) ERROR: Atom 4524 velocity is nan nan nan (limit is 6000) ERROR: Atom 3097 velocity is nan nan nan (limit is 6000) ERROR: Atom 3098 velocity is nan nan nan (limit is 6000) ERROR: Atom 3099 velocity is nan nan nan (limit is 6000) ERROR: Atom 655 velocity is nan nan nan (limit is 6000) ERROR: Atom 656 velocity is nan nan nan (limit is 6000) ERROR: Atom 657 velocity is nan nan nan (limit is 6000) ERROR: Atom 4726 velocity is nan nan nan (limit is 6000) ERROR: Atom 4727 velocity is nan nan nan (limit is 6000) ERROR: Atom 4728 velocity is nan nan nan (limit is 6000) ERROR: Atom 6973 velocity is nan nan nan (limit is 6000) ERROR: Atom 6974 velocity is nan nan nan (limit is 6000) ERROR: Atom 6975 velocity is nan nan nan (limit is 6000) ERROR: Atom 1039 velocity is nan nan nan (limit is 6000) ERROR: Atom 1040 velocity is nan nan nan (limit is 6000) ERROR: Atom 1041 velocity is nan nan nan (limit is 6000) ERROR: Atom 2473 velocity is nan nan nan (limit is 6000) ERROR: Atom 2474 velocity is nan nan nan (limit is 6000) ERROR: Atom 2475 velocity is nan nan nan (limit is 6000) ERROR: Atom 1270 velocity is nan nan nan (limit is 6000) ERROR: Atom 1271 velocity is nan nan nan (limit is 6000) ERROR: Atom 1272 velocity is nan nan nan (limit is 6000) ERROR: Atom 8503 velocity is nan nan nan (limit is 6000) ERROR: Atom 8504 velocity is nan nan nan (limit is 6000) ERROR: Atom 8505 velocity is nan nan nan (limit is 6000) ERROR: Atom 8905 velocity is nan nan nan (limit is 6000) ERROR: Atom 8906 velocity is nan nan nan (limit is 6000) ERROR: Atom 8907 velocity is nan nan nan (limit is 6000) ERROR: Atom 8869 velocity is nan nan nan (limit is 6000) ERROR: Atom 8870 velocity is nan nan nan (limit is 6000) ERROR: Atom 8871 velocity is nan nan nan (limit is 6000) ERROR: Atom 1990 velocity is nan nan nan (limit is 6000) ERROR: Atom 1991 velocity is nan nan nan (limit is 6000) ERROR: Atom 1992 velocity is nan nan nan (limit is 6000) ERROR: Atom 2398 velocity is nan nan nan (limit is 6000) ERROR: Atom 2399 velocity is nan nan nan (limit is 6000) ERROR: Atom 2400 velocity is nan nan nan (limit is 6000) ERROR: Atom 3106 velocity is nan nan nan (limit is 6000) ERROR: Atom 3107 velocity is nan nan nan (limit is 6000) ERROR: Atom 3108 velocity is nan nan nan (limit is 6000) ERROR: Atom 3685 velocity is nan nan nan (limit is 6000) ERROR: Atom 3686 velocity is nan nan nan (limit is 6000) ERROR: Atom 3687 velocity is nan nan nan (limit is 6000) ERROR: Atom 6655 velocity is nan nan nan (limit is 6000) ERROR: Atom 6656 velocity is nan nan nan (limit is 6000) ERROR: Atom 6657 velocity is nan nan nan (limit is 6000) ERROR: Atom 1861 velocity is nan nan nan (limit is 6000) ERROR: Atom 1862 velocity is nan nan nan (limit is 6000) ERROR: Atom 1863 velocity is nan nan nan (limit is 6000) ERROR: Atom 1810 velocity is nan nan nan (limit is 6000) ERROR: Atom 1811 velocity is nan nan nan (limit is 6000) ERROR: Atom 1812 velocity is nan nan nan (limit is 6000) ERROR: Atom 292 velocity is nan nan nan (limit is 6000) ERROR: Atom 293 velocity is nan nan nan (limit is 6000) ERROR: Atom 294 velocity is nan nan nan (limit is 6000) ERROR: Atom 3877 velocity is nan nan nan (limit is 6000) ERROR: Atom 3878 velocity is nan nan nan (limit is 6000) ERROR: Atom 3879 velocity is nan nan nan (limit is 6000) ERROR: Atom 4303 velocity is nan nan nan (limit is 6000) ERROR: Atom 4304 velocity is nan nan nan (limit is 6000) ERROR: Atom 4305 velocity is nan nan nan (limit is 6000) ERROR: Atom 2884 velocity is nan nan nan (limit is 6000) ERROR: Atom 2885 velocity is nan nan nan (limit is 6000) ERROR: Atom 2886 velocity is nan nan nan (limit is 6000) ERROR: Atom 1711 velocity is nan nan nan (limit is 6000) ERROR: Atom 1712 velocity is nan nan nan (limit is 6000) ERROR: Atom 1713 velocity is nan nan nan (limit is 6000) ERROR: Atom 8053 velocity is nan nan nan (limit is 6000) ERROR: Atom 8054 velocity is nan nan nan (limit is 6000) ERROR: Atom 8055 velocity is nan nan nan (limit is 6000) ERROR: Atom 4876 velocity is nan nan nan (limit is 6000) ERROR: Atom 4877 velocity is nan nan nan (limit is 6000) ERROR: Atom 4878 velocity is nan nan nan (limit is 6000) ERROR: Atom 559 velocity is nan nan nan (limit is 6000) ERROR: Atom 560 velocity is nan nan nan (limit is 6000) ERROR: Atom 561 velocity is nan nan nan (limit is 6000) ERROR: Atom 271 velocity is nan nan nan (limit is 6000) ERROR: Atom 272 velocity is nan nan nan (limit is 6000) ERROR: Atom 273 velocity is nan nan nan (limit is 6000) ERROR: Atom 5797 velocity is nan nan nan (limit is 6000) ERROR: Atom 5798 velocity is nan nan nan (limit is 6000) ERROR: Atom 5799 velocity is nan nan nan (limit is 6000) ERROR: Atom 6892 velocity is nan nan nan (limit is 6000) ERROR: Atom 6893 velocity is nan nan nan (limit is 6000) ERROR: Atom 6894 velocity is nan nan nan (limit is 6000) ERROR: Atom 6208 velocity is nan nan nan (limit is 6000) ERROR: Atom 6209 velocity is nan nan nan (limit is 6000) ERROR: Atom 6210 velocity is nan nan nan (limit is 6000) ERROR: Atom 4651 velocity is nan nan nan (limit is 6000) ERROR: Atom 4652 velocity is nan nan nan (limit is 6000) ERROR: Atom 4653 velocity is nan nan nan (limit is 6000) ERROR: Atom 2836 velocity is nan nan nan (limit is 6000) ERROR: Atom 2837 velocity is nan nan nan (limit is 6000) ERROR: Atom 2838 velocity is nan nan nan (limit is 6000) ERROR: Atom 1873 velocity is nan nan nan (limit is 6000) ERROR: Atom 1874 velocity is nan nan nan (limit is 6000) ERROR: Atom 1875 velocity is nan nan nan (limit is 6000) ERROR: Atom 475 velocity is nan nan nan (limit is 6000) ERROR: Atom 476 velocity is nan nan nan (limit is 6000) ERROR: Atom 477 velocity is nan nan nan (limit is 6000) ERROR: Atom 7936 velocity is nan nan nan (limit is 6000) ERROR: Atom 7937 velocity is nan nan nan (limit is 6000) ERROR: Atom 7938 velocity is nan nan nan (limit is 6000) ERROR: Atom 7096 velocity is nan nan nan (limit is 6000) ERROR: Atom 7097 velocity is nan nan nan (limit is 6000) ERROR: Atom 7098 velocity is nan nan nan (limit is 6000) ERROR: Atom 4198 velocity is nan nan nan (limit is 6000) ERROR: Atom 4199 velocity is nan nan nan (limit is 6000) ERROR: Atom 4200 velocity is nan nan nan (limit is 6000) ERROR: Atom 4330 velocity is nan nan nan (limit is 6000) ERROR: Atom 4331 velocity is nan nan nan (limit is 6000) ERROR: Atom 4332 velocity is nan nan nan (limit is 6000) ERROR: Atom 4513 velocity is nan nan nan (limit is 6000) ERROR: Atom 4514 velocity is nan nan nan (limit is 6000) ERROR: Atom 4515 velocity is nan nan nan (limit is 6000) ERROR: Atom 8155 velocity is nan nan nan (limit is 6000) ERROR: Atom 8156 velocity is nan nan nan (limit is 6000) ERROR: Atom 8157 velocity is nan nan nan (limit is 6000) ERROR: Atom 3130 velocity is nan nan nan (limit is 6000) ERROR: Atom 3131 velocity is nan nan nan (limit is 6000) ERROR: Atom 3132 velocity is nan nan nan (limit is 6000) ERROR: Atom 409 velocity is nan nan nan (limit is 6000) ERROR: Atom 410 velocity is nan nan nan (limit is 6000) ERROR: Atom 411 velocity is nan nan nan (limit is 6000) ERROR: Atom 3841 velocity is nan nan nan (limit is 6000) ERROR: Atom 3842 velocity is nan nan nan (limit is 6000) ERROR: Atom 3843 velocity is nan nan nan (limit is 6000) ERROR: Atom 2521 velocity is nan nan nan (limit is 6000) ERROR: Atom 2522 velocity is nan nan nan (limit is 6000) ERROR: Atom 2523 velocity is nan nan nan (limit is 6000) ERROR: Atom 1051 velocity is nan nan nan (limit is 6000) ERROR: Atom 1052 velocity is nan nan nan (limit is 6000) ERROR: Atom 1053 velocity is nan nan nan (limit is 6000) ERROR: Atom 4351 velocity is nan nan nan (limit is 6000) ERROR: Atom 4352 velocity is nan nan nan (limit is 6000) ERROR: Atom 4353 velocity is nan nan nan (limit is 6000) ERROR: Atom 1246 velocity is nan nan nan (limit is 6000) ERROR: Atom 1247 velocity is nan nan nan (limit is 6000) ERROR: Atom 1248 velocity is nan nan nan (limit is 6000) ERROR: Atom 136 velocity is nan nan nan (limit is 6000) ERROR: Atom 137 velocity is nan nan nan (limit is 6000) ERROR: Atom 138 velocity is nan nan nan (limit is 6000) ERROR: Atom 2743 velocity is nan nan nan (limit is 6000) ERROR: Atom 2744 velocity is nan nan nan (limit is 6000) ERROR: Atom 2745 velocity is nan nan nan (limit is 6000) ERROR: Atom 6682 velocity is nan nan nan (limit is 6000) ERROR: Atom 6683 velocity is nan nan nan (limit is 6000) ERROR: Atom 6684 velocity is nan nan nan (limit is 6000) ERROR: Atom 97 velocity is nan nan nan (limit is 6000) ERROR: Atom 98 velocity is nan nan nan (limit is 6000) ERROR: Atom 99 velocity is nan nan nan (limit is 6000) ERROR: Atom 1207 velocity is nan nan nan (limit is 6000) ERROR: Atom 1208 velocity is nan nan nan (limit is 6000) ERROR: Atom 1209 velocity is nan nan nan (limit is 6000) ERROR: Atom 6166 velocity is nan nan nan (limit is 6000) ERROR: Atom 6167 velocity is nan nan nan (limit is 6000) ERROR: Atom 6168 velocity is nan nan nan (limit is 6000) ERROR: Atom 4054 velocity is nan nan nan (limit is 6000) ERROR: Atom 4055 velocity is nan nan nan (limit is 6000) ERROR: Atom 4056 velocity is nan nan nan (limit is 6000) ERROR: Atom 8812 velocity is nan nan nan (limit is 6000) ERROR: Atom 8813 velocity is nan nan nan (limit is 6000) ERROR: Atom 8814 velocity is nan nan nan (limit is 6000) ERROR: Atom 6313 velocity is nan nan nan (limit is 6000) ERROR: Atom 6314 velocity is nan nan nan (limit is 6000) ERROR: Atom 6315 velocity is nan nan nan (limit is 6000) ERROR: Atom 4045 velocity is nan nan nan (limit is 6000) ERROR: Atom 4046 velocity is nan nan nan (limit is 6000) ERROR: Atom 4047 velocity is nan nan nan (limit is 6000) ERROR: Atom 8248 velocity is nan nan nan (limit is 6000) ERROR: Atom 8249 velocity is nan nan nan (limit is 6000) ERROR: Atom 8250 velocity is nan nan nan (limit is 6000) ERROR: Atom 3508 velocity is nan nan nan (limit is 6000) ERROR: Atom 3509 velocity is nan nan nan (limit is 6000) ERROR: Atom 3510 velocity is nan nan nan (limit is 6000) ERROR: Atom 1237 velocity is nan nan nan (limit is 6000) ERROR: Atom 1238 velocity is nan nan nan (limit is 6000) ERROR: Atom 1239 velocity is nan nan nan (limit is 6000) ERROR: Atom 2059 velocity is nan nan nan (limit is 6000) ERROR: Atom 2060 velocity is nan nan nan (limit is 6000) ERROR: Atom 2061 velocity is nan nan nan (limit is 6000) ERROR: Atom 8854 velocity is nan nan nan (limit is 6000) ERROR: Atom 8855 velocity is nan nan nan (limit is 6000) ERROR: Atom 8856 velocity is nan nan nan (limit is 6000) ERROR: Atom 1141 velocity is nan nan nan (limit is 6000) ERROR: Atom 1142 velocity is nan nan nan (limit is 6000) ERROR: Atom 1143 velocity is nan nan nan (limit is 6000) ERROR: Atom 4711 velocity is nan nan nan (limit is 6000) ERROR: Atom 4712 velocity is nan nan nan (limit is 6000) ERROR: Atom 4713 velocity is nan nan nan (limit is 6000) ERROR: Atom 3898 velocity is nan nan nan (limit is 6000) ERROR: Atom 3899 velocity is nan nan nan (limit is 6000) ERROR: Atom 3900 velocity is nan nan nan (limit is 6000) ERROR: Atom 2671 velocity is nan nan nan (limit is 6000) ERROR: Atom 2672 velocity is nan nan nan (limit is 6000) ERROR: Atom 2673 velocity is nan nan nan (limit is 6000) ERROR: Atom 1999 velocity is nan nan nan (limit is 6000) ERROR: Atom 2000 velocity is nan nan nan (limit is 6000) ERROR: Atom 2001 velocity is nan nan nan (limit is 6000) ERROR: Atom 4429 velocity is nan nan nan (limit is 6000) ERROR: Atom 4430 velocity is nan nan nan (limit is 6000) ERROR: Atom 4431 velocity is nan nan nan (limit is 6000) ERROR: Atom 1108 velocity is nan nan nan (limit is 6000) ERROR: Atom 1109 velocity is nan nan nan (limit is 6000) ERROR: Atom 1110 velocity is nan nan nan (limit is 6000) ERROR: Atom 3718 velocity is nan nan nan (limit is 6000) ERROR: Atom 3719 velocity is nan nan nan (limit is 6000) ERROR: Atom 3720 velocity is nan nan nan (limit is 6000) ERROR: Atom 5854 velocity is nan nan nan (limit is 6000) ERROR: Atom 5855 velocity is nan nan nan (limit is 6000) ERROR: Atom 5856 velocity is nan nan nan (limit is 6000) ERROR: Atom 5740 velocity is nan nan nan (limit is 6000) ERROR: Atom 5741 velocity is nan nan nan (limit is 6000) ERROR: Atom 5742 velocity is nan nan nan (limit is 6000) ERROR: Atom 5164 velocity is nan nan nan (limit is 6000) ERROR: Atom 5165 velocity is nan nan nan (limit is 6000) ERROR: Atom 5166 velocity is nan nan nan (limit is 6000) ERROR: Atom 4018 velocity is nan nan nan (limit is 6000) ERROR: Atom 4019 velocity is nan nan nan (limit is 6000) ERROR: Atom 4020 velocity is nan nan nan (limit is 6000) ERROR: Atom 997 velocity is nan nan nan (limit is 6000) ERROR: Atom 998 velocity is nan nan nan (limit is 6000) ERROR: Atom 999 velocity is nan nan nan (limit is 6000) ERROR: Atom 1426 velocity is nan nan nan (limit is 6000) ERROR: Atom 1427 velocity is nan nan nan (limit is 6000) ERROR: Atom 1428 velocity is nan nan nan (limit is 6000) ERROR: Atom 2959 velocity is nan nan nan (limit is 6000) ERROR: Atom 2960 velocity is nan nan nan (limit is 6000) ERROR: Atom 2961 velocity is nan nan nan (limit is 6000) ERROR: Atom 3202 velocity is nan nan nan (limit is 6000) ERROR: Atom 3203 velocity is nan nan nan (limit is 6000) ERROR: Atom 3204 velocity is nan nan nan (limit is 6000) ERROR: Atom 5827 velocity is nan nan nan (limit is 6000) ERROR: Atom 5828 velocity is nan nan nan (limit is 6000) ERROR: Atom 5829 velocity is nan nan nan (limit is 6000) ERROR: Atom 3073 velocity is nan nan nan (limit is 6000) ERROR: Atom 3074 velocity is nan nan nan (limit is 6000) ERROR: Atom 3075 velocity is nan nan nan (limit is 6000) ERROR: Atom 6979 velocity is nan nan nan (limit is 6000) ERROR: Atom 6980 velocity is nan nan nan (limit is 6000) ERROR: Atom 6981 velocity is nan nan nan (limit is 6000) ERROR: Atom 7327 velocity is nan nan nan (limit is 6000) ERROR: Atom 7328 velocity is nan nan nan (limit is 6000) ERROR: Atom 7329 velocity is nan nan nan (limit is 6000) ERROR: Atom 1702 velocity is nan nan nan (limit is 6000) ERROR: Atom 1703 velocity is nan nan nan (limit is 6000) ERROR: Atom 1704 velocity is nan nan nan (limit is 6000) ERROR: Atom 4666 velocity is nan nan nan (limit is 6000) ERROR: Atom 4667 velocity is nan nan nan (limit is 6000) ERROR: Atom 4668 velocity is nan nan nan (limit is 6000) ERROR: Atom 4369 velocity is nan nan nan (limit is 6000) ERROR: Atom 4370 velocity is nan nan nan (limit is 6000) ERROR: Atom 4371 velocity is nan nan nan (limit is 6000) ERROR: Atom 3574 velocity is nan nan nan (limit is 6000) ERROR: Atom 3575 velocity is nan nan nan (limit is 6000) ERROR: Atom 3576 velocity is nan nan nan (limit is 6000) ERROR: Atom 7666 velocity is nan nan nan (limit is 6000) ERROR: Atom 7667 velocity is nan nan nan (limit is 6000) ERROR: Atom 7668 velocity is nan nan nan (limit is 6000) ERROR: Atom 3589 velocity is nan nan nan (limit is 6000) ERROR: Atom 3590 velocity is nan nan nan (limit is 6000) ERROR: Atom 3591 velocity is nan nan nan (limit is 6000) ERROR: Atom 5320 velocity is nan nan nan (limit is 6000) ERROR: Atom 5321 velocity is nan nan nan (limit is 6000) ERROR: Atom 5322 velocity is nan nan nan (limit is 6000) ERROR: Atom 4012 velocity is nan nan nan (limit is 6000) ERROR: Atom 4013 velocity is nan nan nan (limit is 6000) ERROR: Atom 4014 velocity is nan nan nan (limit is 6000) ERROR: Atom 6496 velocity is nan nan nan (limit is 6000) ERROR: Atom 6497 velocity is nan nan nan (limit is 6000) ERROR: Atom 6498 velocity is nan nan nan (limit is 6000) ERROR: Atom 2035 velocity is nan nan nan (limit is 6000) ERROR: Atom 2036 velocity is nan nan nan (limit is 6000) ERROR: Atom 2037 velocity is nan nan nan (limit is 6000) ERROR: Atom 5770 velocity is nan nan nan (limit is 6000) ERROR: Atom 5771 velocity is nan nan nan (limit is 6000) ERROR: Atom 5772 velocity is nan nan nan (limit is 6000) ERROR: Atom 3529 velocity is nan nan nan (limit is 6000) ERROR: Atom 3530 velocity is nan nan nan (limit is 6000) ERROR: Atom 3531 velocity is nan nan nan (limit is 6000) ERROR: Atom 2842 velocity is nan nan nan (limit is 6000) ERROR: Atom 2843 velocity is nan nan nan (limit is 6000) ERROR: Atom 2844 velocity is nan nan nan (limit is 6000) ERROR: Atom 361 velocity is nan nan nan (limit is 6000) ERROR: Atom 362 velocity is nan nan nan (limit is 6000) ERROR: Atom 363 velocity is nan nan nan (limit is 6000) ERROR: Atom 3262 velocity is nan nan nan (limit is 6000) ERROR: Atom 3263 velocity is nan nan nan (limit is 6000) ERROR: Atom 3264 velocity is nan nan nan (limit is 6000) ERROR: Atom 2239 velocity is nan nan nan (limit is 6000) ERROR: Atom 2240 velocity is nan nan nan (limit is 6000) ERROR: Atom 2241 velocity is nan nan nan (limit is 6000) ERROR: Atom 1570 velocity is nan nan nan (limit is 6000) ERROR: Atom 1571 velocity is nan nan nan (limit is 6000) ERROR: Atom 1572 velocity is nan nan nan (limit is 6000) ERROR: Atom 7762 velocity is nan nan nan (limit is 6000) ERROR: Atom 7763 velocity is nan nan nan (limit is 6000) ERROR: Atom 7764 velocity is nan nan nan (limit is 6000) ERROR: Atom 4432 velocity is nan nan nan (limit is 6000) ERROR: Atom 4433 velocity is nan nan nan (limit is 6000) ERROR: Atom 4434 velocity is nan nan nan (limit is 6000) ERROR: Atom 5260 velocity is nan nan nan (limit is 6000) ERROR: Atom 5261 velocity is nan nan nan (limit is 6000) ERROR: Atom 5262 velocity is nan nan nan (limit is 6000) ERROR: Atom 955 velocity is nan nan nan (limit is 6000) ERROR: Atom 956 velocity is nan nan nan (limit is 6000) ERROR: Atom 957 velocity is nan nan nan (limit is 6000) ERROR: Atom 682 velocity is nan nan nan (limit is 6000) ERROR: Atom 683 velocity is nan nan nan (limit is 6000) ERROR: Atom 684 velocity is nan nan nan (limit is 6000) ERROR: Atom 109 velocity is nan nan nan (limit is 6000) ERROR: Atom 110 velocity is nan nan nan (limit is 6000) ERROR: Atom 111 velocity is nan nan nan (limit is 6000) ERROR: Atom 1504 velocity is nan nan nan (limit is 6000) ERROR: Atom 1505 velocity is nan nan nan (limit is 6000) ERROR: Atom 1506 velocity is nan nan nan (limit is 6000) ERROR: Atom 2923 velocity is nan nan nan (limit is 6000) ERROR: Atom 2924 velocity is nan nan nan (limit is 6000) ERROR: Atom 2925 velocity is nan nan nan (limit is 6000) ERROR: Atom 3322 velocity is nan nan nan (limit is 6000) ERROR: Atom 3323 velocity is nan nan nan (limit is 6000) ERROR: Atom 3324 velocity is nan nan nan (limit is 6000) ERROR: Atom 3835 velocity is nan nan nan (limit is 6000) ERROR: Atom 3836 velocity is nan nan nan (limit is 6000) ERROR: Atom 3837 velocity is nan nan nan (limit is 6000) ERROR: Atom 658 velocity is nan nan nan (limit is 6000) ERROR: Atom 659 velocity is nan nan nan (limit is 6000) ERROR: Atom 660 velocity is nan nan nan (limit is 6000) ERROR: Atom 5113 velocity is nan nan nan (limit is 6000) ERROR: Atom 5114 velocity is nan nan nan (limit is 6000) ERROR: Atom 5115 velocity is nan nan nan (limit is 6000) ERROR: Atom 7186 velocity is nan nan nan (limit is 6000) ERROR: Atom 7187 velocity is nan nan nan (limit is 6000) ERROR: Atom 7188 velocity is nan nan nan (limit is 6000) ERROR: Atom 8737 velocity is nan nan nan (limit is 6000) ERROR: Atom 8738 velocity is nan nan nan (limit is 6000) ERROR: Atom 8739 velocity is nan nan nan (limit is 6000) ERROR: Atom 2176 velocity is nan nan nan (limit is 6000) ERROR: Atom 2177 velocity is nan nan nan (limit is 6000) ERROR: Atom 2178 velocity is nan nan nan (limit is 6000) ERROR: Atom 5656 velocity is nan nan nan (limit is 6000) ERROR: Atom 5657 velocity is nan nan nan (limit is 6000) ERROR: Atom 5658 velocity is nan nan nan (limit is 6000) ERROR: Atom 1261 velocity is nan nan nan (limit is 6000) ERROR: Atom 1262 velocity is nan nan nan (limit is 6000) ERROR: Atom 1263 velocity is nan nan nan (limit is 6000) ERROR: Atom 4066 velocity is nan nan nan (limit is 6000) ERROR: Atom 4067 velocity is nan nan nan (limit is 6000) ERROR: Atom 4068 velocity is nan nan nan (limit is 6000) ERROR: Atom 3295 velocity is nan nan nan (limit is 6000) ERROR: Atom 3296 velocity is nan nan nan (limit is 6000) ERROR: Atom 3297 velocity is nan nan nan (limit is 6000) ERROR: Atom 718 velocity is nan nan nan (limit is 6000) ERROR: Atom 719 velocity is nan nan nan (limit is 6000) ERROR: Atom 720 velocity is nan nan nan (limit is 6000) ERROR: Atom 1306 velocity is nan nan nan (limit is 6000) ERROR: Atom 1307 velocity is nan nan nan (limit is 6000) ERROR: Atom 1308 velocity is nan nan nan (limit is 6000) ERROR: Atom 3277 velocity is nan nan nan (limit is 6000) ERROR: Atom 3278 velocity is nan nan nan (limit is 6000) ERROR: Atom 3279 velocity is nan nan nan (limit is 6000) ERROR: Atom 6532 velocity is nan nan nan (limit is 6000) ERROR: Atom 6533 velocity is nan nan nan (limit is 6000) ERROR: Atom 6534 velocity is nan nan nan (limit is 6000) ERROR: Atom 3997 velocity is nan nan nan (limit is 6000) ERROR: Atom 3998 velocity is nan nan nan (limit is 6000) ERROR: Atom 3999 velocity is nan nan nan (limit is 6000) ERROR: Atom 5950 velocity is nan nan nan (limit is 6000) ERROR: Atom 5951 velocity is nan nan nan (limit is 6000) ERROR: Atom 5952 velocity is nan nan nan (limit is 6000) ERROR: Atom 2350 velocity is nan nan nan (limit is 6000) ERROR: Atom 2351 velocity is nan nan nan (limit is 6000) ERROR: Atom 2352 velocity is nan nan nan (limit is 6000) ERROR: Atom 2254 velocity is nan nan nan (limit is 6000) ERROR: Atom 2255 velocity is nan nan nan (limit is 6000) ERROR: Atom 2256 velocity is nan nan nan (limit is 6000) ERROR: Atom 4954 velocity is nan nan nan (limit is 6000) ERROR: Atom 4955 velocity is nan nan nan (limit is 6000) ERROR: Atom 4956 velocity is nan nan nan (limit is 6000) ERROR: Atom 850 velocity is nan nan nan (limit is 6000) ERROR: Atom 851 velocity is nan nan nan (limit is 6000) ERROR: Atom 852 velocity is nan nan nan (limit is 6000) ERROR: Atom 8398 velocity is nan nan nan (limit is 6000) ERROR: Atom 8399 velocity is nan nan nan (limit is 6000) ERROR: Atom 8400 velocity is nan nan nan (limit is 6000) ERROR: Atom 1309 velocity is nan nan nan (limit is 6000) ERROR: Atom 1310 velocity is nan nan nan (limit is 6000) ERROR: Atom 1311 velocity is nan nan nan (limit is 6000) ERROR: Atom 8308 velocity is nan nan nan (limit is 6000) ERROR: Atom 8309 velocity is nan nan nan (limit is 6000) ERROR: Atom 8310 velocity is nan nan nan (limit is 6000) ERROR: Atom 4417 velocity is nan nan nan (limit is 6000) ERROR: Atom 4418 velocity is nan nan nan (limit is 6000) ERROR: Atom 4419 velocity is nan nan nan (limit is 6000) ERROR: Atom 7120 velocity is nan nan nan (limit is 6000) ERROR: Atom 7121 velocity is nan nan nan (limit is 6000) ERROR: Atom 7122 velocity is nan nan nan (limit is 6000) ERROR: Atom 5296 velocity is nan nan nan (limit is 6000) ERROR: Atom 5297 velocity is nan nan nan (limit is 6000) ERROR: Atom 5298 velocity is nan nan nan (limit is 6000) ERROR: Atom 3193 velocity is nan nan nan (limit is 6000) ERROR: Atom 3194 velocity is nan nan nan (limit is 6000) ERROR: Atom 3195 velocity is nan nan nan (limit is 6000) ERROR: Atom 1888 velocity is nan nan nan (limit is 6000) ERROR: Atom 1889 velocity is nan nan nan (limit is 6000) ERROR: Atom 1890 velocity is nan nan nan (limit is 6000) ERROR: Atom 4342 velocity is nan nan nan (limit is 6000) ERROR: Atom 4343 velocity is nan nan nan (limit is 6000) ERROR: Atom 4344 velocity is nan nan nan (limit is 6000) ERROR: Atom 5692 velocity is nan nan nan (limit is 6000) ERROR: Atom 5693 velocity is nan nan nan (limit is 6000) ERROR: Atom 5694 velocity is nan nan nan (limit is 6000) ERROR: Atom 2413 velocity is nan nan nan (limit is 6000) ERROR: Atom 2414 velocity is nan nan nan (limit is 6000) ERROR: Atom 2415 velocity is nan nan nan (limit is 6000) ERROR: Atom 8431 velocity is nan nan nan (limit is 6000) ERROR: Atom 8432 velocity is nan nan nan (limit is 6000) ERROR: Atom 8433 velocity is nan nan nan (limit is 6000) ERROR: Atom 2341 velocity is nan nan nan (limit is 6000) ERROR: Atom 2342 velocity is nan nan nan (limit is 6000) ERROR: Atom 2343 velocity is nan nan nan (limit is 6000) ERROR: Atom 8245 velocity is nan nan nan (limit is 6000) ERROR: Atom 8246 velocity is nan nan nan (limit is 6000) ERROR: Atom 8247 velocity is nan nan nan (limit is 6000) ERROR: Atom 1906 velocity is nan nan nan (limit is 6000) ERROR: Atom 1907 velocity is nan nan nan (limit is 6000) ERROR: Atom 1908 velocity is nan nan nan (limit is 6000) ERROR: Atom 31 velocity is nan nan nan (limit is 6000) ERROR: Atom 32 velocity is nan nan nan (limit is 6000) ERROR: Atom 33 velocity is nan nan nan (limit is 6000) ERROR: Atom 799 velocity is nan nan nan (limit is 6000) ERROR: Atom 800 velocity is nan nan nan (limit is 6000) ERROR: Atom 801 velocity is nan nan nan (limit is 6000) ERROR: Atom 3652 velocity is nan nan nan (limit is 6000) ERROR: Atom 3653 velocity is nan nan nan (limit is 6000) ERROR: Atom 3654 velocity is nan nan nan (limit is 6000) ERROR: Atom 4795 velocity is nan nan nan (limit is 6000) ERROR: Atom 4796 velocity is nan nan nan (limit is 6000) ERROR: Atom 4797 velocity is nan nan nan (limit is 6000) ERROR: Atom 433 velocity is nan nan nan (limit is 6000) ERROR: Atom 434 velocity is nan nan nan (limit is 6000) ERROR: Atom 435 velocity is nan nan nan (limit is 6000) ERROR: Atom 1894 velocity is nan nan nan (limit is 6000) ERROR: Atom 1895 velocity is nan nan nan (limit is 6000) ERROR: Atom 1896 velocity is nan nan nan (limit is 6000) ERROR: Atom 1597 velocity is nan nan nan (limit is 6000) ERROR: Atom 1598 velocity is nan nan nan (limit is 6000) ERROR: Atom 1599 velocity is nan nan nan (limit is 6000) ERROR: Atom 1165 velocity is nan nan nan (limit is 6000) ERROR: Atom 1166 velocity is nan nan nan (limit is 6000) ERROR: Atom 1167 velocity is nan nan nan (limit is 6000) ERROR: Atom 3862 velocity is nan nan nan (limit is 6000) ERROR: Atom 3863 velocity is nan nan nan (limit is 6000) ERROR: Atom 3864 velocity is nan nan nan (limit is 6000) ERROR: Atom 3802 velocity is nan nan nan (limit is 6000) ERROR: Atom 3803 velocity is nan nan nan (limit is 6000) ERROR: Atom 3804 velocity is nan nan nan (limit is 6000) ERROR: Atom 178 velocity is nan nan nan (limit is 6000) ERROR: Atom 179 velocity is nan nan nan (limit is 6000) ERROR: Atom 180 velocity is nan nan nan (limit is 6000) ERROR: Atom 892 velocity is nan nan nan (limit is 6000) ERROR: Atom 893 velocity is nan nan nan (limit is 6000) ERROR: Atom 894 velocity is nan nan nan (limit is 6000) ERROR: Atom 2122 velocity is nan nan nan (limit is 6000) ERROR: Atom 2123 velocity is nan nan nan (limit is 6000) ERROR: Atom 2124 velocity is nan nan nan (limit is 6000) ERROR: Atom 1720 velocity is nan nan nan (limit is 6000) ERROR: Atom 1721 velocity is nan nan nan (limit is 6000) ERROR: Atom 1722 velocity is nan nan nan (limit is 6000) ERROR: Atom 688 velocity is nan nan nan (limit is 6000) ERROR: Atom 689 velocity is nan nan nan (limit is 6000) ERROR: Atom 690 velocity is nan nan nan (limit is 6000) ERROR: Atom 3022 velocity is nan nan nan (limit is 6000) ERROR: Atom 3023 velocity is nan nan nan (limit is 6000) ERROR: Atom 3024 velocity is nan nan nan (limit is 6000) ERROR: Atom 2629 velocity is nan nan nan (limit is 6000) ERROR: Atom 2630 velocity is nan nan nan (limit is 6000) ERROR: Atom 2631 velocity is nan nan nan (limit is 6000) ERROR: Atom 1120 velocity is nan nan nan (limit is 6000) ERROR: Atom 1121 velocity is nan nan nan (limit is 6000) ERROR: Atom 1122 velocity is nan nan nan (limit is 6000) ERROR: Atom 6529 velocity is nan nan nan (limit is 6000) ERROR: Atom 6530 velocity is nan nan nan (limit is 6000) ERROR: Atom 6531 velocity is nan nan nan (limit is 6000) ERROR: Atom 61 velocity is nan nan nan (limit is 6000) ERROR: Atom 62 velocity is nan nan nan (limit is 6000) ERROR: Atom 63 velocity is nan nan nan (limit is 6000) ERROR: Atom 8758 velocity is nan nan nan (limit is 6000) ERROR: Atom 8759 velocity is nan nan nan (limit is 6000) ERROR: Atom 8760 velocity is nan nan nan (limit is 6000) ERROR: Atom 457 velocity is nan nan nan (limit is 6000) ERROR: Atom 458 velocity is nan nan nan (limit is 6000) ERROR: Atom 459 velocity is nan nan nan (limit is 6000) ERROR: Atom 2401 velocity is nan nan nan (limit is 6000) ERROR: Atom 2402 velocity is nan nan nan (limit is 6000) ERROR: Atom 2403 velocity is nan nan nan (limit is 6000) ERROR: Atom 3634 velocity is nan nan nan (limit is 6000) ERROR: Atom 3635 velocity is nan nan nan (limit is 6000) ERROR: Atom 3636 velocity is nan nan nan (limit is 6000) ERROR: Atom 1438 velocity is nan nan nan (limit is 6000) ERROR: Atom 1439 velocity is nan nan nan (limit is 6000) ERROR: Atom 1440 velocity is nan nan nan (limit is 6000) ERROR: Atom 1834 velocity is nan nan nan (limit is 6000) ERROR: Atom 1835 velocity is nan nan nan (limit is 6000) ERROR: Atom 1836 velocity is nan nan nan (limit is 6000) ERROR: Atom 3436 velocity is nan nan nan (limit is 6000) ERROR: Atom 3437 velocity is nan nan nan (limit is 6000) ERROR: Atom 3438 velocity is nan nan nan (limit is 6000) ERROR: Atom 751 velocity is nan nan nan (limit is 6000) ERROR: Atom 752 velocity is nan nan nan (limit is 6000) ERROR: Atom 753 velocity is nan nan nan (limit is 6000) ERROR: Atom 880 velocity is nan nan nan (limit is 6000) ERROR: Atom 881 velocity is nan nan nan (limit is 6000) ERROR: Atom 882 velocity is nan nan nan (limit is 6000) ERROR: Atom 4150 velocity is nan nan nan (limit is 6000) ERROR: Atom 4151 velocity is nan nan nan (limit is 6000) ERROR: Atom 4152 velocity is nan nan nan (limit is 6000) ERROR: Atom 3808 velocity is nan nan nan (limit is 6000) ERROR: Atom 3809 velocity is nan nan nan (limit is 6000) ERROR: Atom 3810 velocity is nan nan nan (limit is 6000) ERROR: Atom 3664 velocity is nan nan nan (limit is 6000) ERROR: Atom 3665 velocity is nan nan nan (limit is 6000) ERROR: Atom 3666 velocity is nan nan nan (limit is 6000) ERROR: Atom 8368 velocity is nan nan nan (limit is 6000) ERROR: Atom 8369 velocity is nan nan nan (limit is 6000) ERROR: Atom 8370 velocity is nan nan nan (limit is 6000) ERROR: Atom 1513 velocity is nan nan nan (limit is 6000) ERROR: Atom 1514 velocity is nan nan nan (limit is 6000) ERROR: Atom 1515 velocity is nan nan nan (limit is 6000) ERROR: Atom 7687 velocity is nan nan nan (limit is 6000) ERROR: Atom 7688 velocity is nan nan nan (limit is 6000) ERROR: Atom 7689 velocity is nan nan nan (limit is 6000) ERROR: Atom 661 velocity is nan nan nan (limit is 6000) ERROR: Atom 662 velocity is nan nan nan (limit is 6000) ERROR: Atom 663 velocity is nan nan nan (limit is 6000) ERROR: Atom 5146 velocity is nan nan nan (limit is 6000) ERROR: Atom 5147 velocity is nan nan nan (limit is 6000) ERROR: Atom 5148 velocity is nan nan nan (limit is 6000) ERROR: Atom 607 velocity is nan nan nan (limit is 6000) ERROR: Atom 608 velocity is nan nan nan (limit is 6000) ERROR: Atom 609 velocity is nan nan nan (limit is 6000) ERROR: Atom 562 velocity is nan nan nan (limit is 6000) ERROR: Atom 563 velocity is nan nan nan (limit is 6000) ERROR: Atom 564 velocity is nan nan nan (limit is 6000) ERROR: Atom 8809 velocity is nan nan nan (limit is 6000) ERROR: Atom 8810 velocity is nan nan nan (limit is 6000) ERROR: Atom 8811 velocity is nan nan nan (limit is 6000) ERROR: Atom 3475 velocity is nan nan nan (limit is 6000) ERROR: Atom 3476 velocity is nan nan nan (limit is 6000) ERROR: Atom 3477 velocity is nan nan nan (limit is 6000) ERROR: Atom 8977 velocity is nan nan nan (limit is 6000) ERROR: Atom 8978 velocity is nan nan nan (limit is 6000) ERROR: Atom 8979 velocity is nan nan nan (limit is 6000) ERROR: Atom 5743 velocity is nan nan nan (limit is 6000) ERROR: Atom 5744 velocity is nan nan nan (limit is 6000) ERROR: Atom 5745 velocity is nan nan nan (limit is 6000) ERROR: Atom 8824 velocity is nan nan nan (limit is 6000) ERROR: Atom 8825 velocity is nan nan nan (limit is 6000) ERROR: Atom 8826 velocity is nan nan nan (limit is 6000) ERROR: Atom 3019 velocity is nan nan nan (limit is 6000) ERROR: Atom 3020 velocity is nan nan nan (limit is 6000) ERROR: Atom 3021 velocity is nan nan nan (limit is 6000) ERROR: Atom 6460 velocity is nan nan nan (limit is 6000) ERROR: Atom 6461 velocity is nan nan nan (limit is 6000) ERROR: Atom 6462 velocity is nan nan nan (limit is 6000) ERROR: Atom 2308 velocity is nan nan nan (limit is 6000) ERROR: Atom 2309 velocity is nan nan nan (limit is 6000) ERROR: Atom 2310 velocity is nan nan nan (limit is 6000) ERROR: Atom 1846 velocity is nan nan nan (limit is 6000) ERROR: Atom 1847 velocity is nan nan nan (limit is 6000) ERROR: Atom 1848 velocity is nan nan nan (limit is 6000) ERROR: Atom 3520 velocity is nan nan nan (limit is 6000) ERROR: Atom 3521 velocity is nan nan nan (limit is 6000) ERROR: Atom 3522 velocity is nan nan nan (limit is 6000) ERROR: Atom 1117 velocity is nan nan nan (limit is 6000) ERROR: Atom 1118 velocity is nan nan nan (limit is 6000) ERROR: Atom 1119 velocity is nan nan nan (limit is 6000) ERROR: Atom 664 velocity is nan nan nan (limit is 6000) ERROR: Atom 665 velocity is nan nan nan (limit is 6000) ERROR: Atom 666 velocity is nan nan nan (limit is 6000) ERROR: Atom 3550 velocity is nan nan nan (limit is 6000) ERROR: Atom 3551 velocity is nan nan nan (limit is 6000) ERROR: Atom 3552 velocity is nan nan nan (limit is 6000) ERROR: Atom 3925 velocity is nan nan nan (limit is 6000) ERROR: Atom 3926 velocity is nan nan nan (limit is 6000) ERROR: Atom 3927 velocity is nan nan nan (limit is 6000) ERROR: Atom 6442 velocity is nan nan nan (limit is 6000) ERROR: Atom 6443 velocity is nan nan nan (limit is 6000) ERROR: Atom 6444 velocity is nan nan nan (limit is 6000) ERROR: Atom 727 velocity is nan nan nan (limit is 6000) ERROR: Atom 728 velocity is nan nan nan (limit is 6000) ERROR: Atom 729 velocity is nan nan nan (limit is 6000) ERROR: Atom 1435 velocity is nan nan nan (limit is 6000) ERROR: Atom 1436 velocity is nan nan nan (limit is 6000) ERROR: Atom 1437 velocity is nan nan nan (limit is 6000) ERROR: Atom 3712 velocity is nan nan nan (limit is 6000) ERROR: Atom 3713 velocity is nan nan nan (limit is 6000) ERROR: Atom 3714 velocity is nan nan nan (limit is 6000) ERROR: Atom 2404 velocity is nan nan nan (limit is 6000) ERROR: Atom 2405 velocity is nan nan nan (limit is 6000) ERROR: Atom 2406 velocity is nan nan nan (limit is 6000) ERROR: Atom 1606 velocity is nan nan nan (limit is 6000) ERROR: Atom 1607 velocity is nan nan nan (limit is 6000) ERROR: Atom 1608 velocity is nan nan nan (limit is 6000) ERROR: Atom 7060 velocity is nan nan nan (limit is 6000) ERROR: Atom 7061 velocity is nan nan nan (limit is 6000) ERROR: Atom 7062 velocity is nan nan nan (limit is 6000) ERROR: Atom 3163 velocity is nan nan nan (limit is 6000) ERROR: Atom 3164 velocity is nan nan nan (limit is 6000) ERROR: Atom 3165 velocity is nan nan nan (limit is 6000) ERROR: Atom 8212 velocity is nan nan nan (limit is 6000) ERROR: Atom 8213 velocity is nan nan nan (limit is 6000) ERROR: Atom 8214 velocity is nan nan nan (limit is 6000) ERROR: Atom 8074 velocity is nan nan nan (limit is 6000) ERROR: Atom 8075 velocity is nan nan nan (limit is 6000) ERROR: Atom 8076 velocity is nan nan nan (limit is 6000) ERROR: Atom 4870 velocity is nan nan nan (limit is 6000) ERROR: Atom 4871 velocity is nan nan nan (limit is 6000) ERROR: Atom 4872 velocity is nan nan nan (limit is 6000) ERROR: Atom 1645 velocity is nan nan nan (limit is 6000) ERROR: Atom 1646 velocity is nan nan nan (limit is 6000) ERROR: Atom 1647 velocity is nan nan nan (limit is 6000) ERROR: Atom 6169 velocity is nan nan nan (limit is 6000) ERROR: Atom 6170 velocity is nan nan nan (limit is 6000) ERROR: Atom 6171 velocity is nan nan nan (limit is 6000) ERROR: Atom 3952 velocity is nan nan nan (limit is 6000) ERROR: Atom 3953 velocity is nan nan nan (limit is 6000) ERROR: Atom 3954 velocity is nan nan nan (limit is 6000) ERROR: Atom 3679 velocity is nan nan nan (limit is 6000) ERROR: Atom 3680 velocity is nan nan nan (limit is 6000) ERROR: Atom 3681 velocity is nan nan nan (limit is 6000) ERROR: Atom 4138 velocity is nan nan nan (limit is 6000) ERROR: Atom 4139 velocity is nan nan nan (limit is 6000) ERROR: Atom 4140 velocity is nan nan nan (limit is 6000) ERROR: Atom 1615 velocity is nan nan nan (limit is 6000) ERROR: Atom 1616 velocity is nan nan nan (limit is 6000) ERROR: Atom 1617 velocity is nan nan nan (limit is 6000) ERROR: Atom 5233 velocity is nan nan nan (limit is 6000) ERROR: Atom 5234 velocity is nan nan nan (limit is 6000) ERROR: Atom 5235 velocity is nan nan nan (limit is 6000) ERROR: Atom 613 velocity is nan nan nan (limit is 6000) ERROR: Atom 614 velocity is nan nan nan (limit is 6000) ERROR: Atom 615 velocity is nan nan nan (limit is 6000) ERROR: Atom 3376 velocity is nan nan nan (limit is 6000) ERROR: Atom 3377 velocity is nan nan nan (limit is 6000) ERROR: Atom 3378 velocity is nan nan nan (limit is 6000) ERROR: Atom 1402 velocity is nan nan nan (limit is 6000) ERROR: Atom 1403 velocity is nan nan nan (limit is 6000) ERROR: Atom 1404 velocity is nan nan nan (limit is 6000) ERROR: Atom 3355 velocity is nan nan nan (limit is 6000) ERROR: Atom 3356 velocity is nan nan nan (limit is 6000) ERROR: Atom 3357 velocity is nan nan nan (limit is 6000) ERROR: Atom 937 velocity is nan nan nan (limit is 6000) ERROR: Atom 938 velocity is nan nan nan (limit is 6000) ERROR: Atom 939 velocity is nan nan nan (limit is 6000) ERROR: Atom 3970 velocity is nan nan nan (limit is 6000) ERROR: Atom 3971 velocity is nan nan nan (limit is 6000) ERROR: Atom 3972 velocity is nan nan nan (limit is 6000) ERROR: Atom 8656 velocity is nan nan nan (limit is 6000) ERROR: Atom 8657 velocity is nan nan nan (limit is 6000) ERROR: Atom 8658 velocity is nan nan nan (limit is 6000) ERROR: Atom 3763 velocity is nan nan nan (limit is 6000) ERROR: Atom 3764 velocity is nan nan nan (limit is 6000) ERROR: Atom 3765 velocity is nan nan nan (limit is 6000) ERROR: Atom 739 velocity is nan nan nan (limit is 6000) ERROR: Atom 740 velocity is nan nan nan (limit is 6000) ERROR: Atom 741 velocity is nan nan nan (limit is 6000) ERROR: Atom 8884 velocity is nan nan nan (limit is 6000) ERROR: Atom 8885 velocity is nan nan nan (limit is 6000) ERROR: Atom 8886 velocity is nan nan nan (limit is 6000) ERROR: Atom 1552 velocity is nan nan nan (limit is 6000) ERROR: Atom 1553 velocity is nan nan nan (limit is 6000) ERROR: Atom 1554 velocity is nan nan nan (limit is 6000) ERROR: Atom 2164 velocity is nan nan nan (limit is 6000) ERROR: Atom 2165 velocity is nan nan nan (limit is 6000) ERROR: Atom 2166 velocity is nan nan nan (limit is 6000) ERROR: Atom 8542 velocity is nan nan nan (limit is 6000) ERROR: Atom 8543 velocity is nan nan nan (limit is 6000) ERROR: Atom 8544 velocity is nan nan nan (limit is 6000) ERROR: Atom 2626 velocity is nan nan nan (limit is 6000) ERROR: Atom 2627 velocity is nan nan nan (limit is 6000) ERROR: Atom 2628 velocity is nan nan nan (limit is 6000) ERROR: Atom 3637 velocity is nan nan nan (limit is 6000) ERROR: Atom 3638 velocity is nan nan nan (limit is 6000) ERROR: Atom 3639 velocity is nan nan nan (limit is 6000) ERROR: Atom 2782 velocity is nan nan nan (limit is 6000) ERROR: Atom 2783 velocity is nan nan nan (limit is 6000) ERROR: Atom 2784 velocity is nan nan nan (limit is 6000) ERROR: Atom 4828 velocity is nan nan nan (limit is 6000) ERROR: Atom 4829 velocity is nan nan nan (limit is 6000) ERROR: Atom 4830 velocity is nan nan nan (limit is 6000) ERROR: Atom 7153 velocity is nan nan nan (limit is 6000) ERROR: Atom 7154 velocity is nan nan nan (limit is 6000) ERROR: Atom 7155 velocity is nan nan nan (limit is 6000) ERROR: Atom 5653 velocity is nan nan nan (limit is 6000) ERROR: Atom 5654 velocity is nan nan nan (limit is 6000) ERROR: Atom 5655 velocity is nan nan nan (limit is 6000) ERROR: Atom 3934 velocity is nan nan nan (limit is 6000) ERROR: Atom 3935 velocity is nan nan nan (limit is 6000) ERROR: Atom 3936 velocity is nan nan nan (limit is 6000) ERROR: Atom 5401 velocity is nan nan nan (limit is 6000) ERROR: Atom 5402 velocity is nan nan nan (limit is 6000) ERROR: Atom 5403 velocity is nan nan nan (limit is 6000) ERROR: Atom 6904 velocity is nan nan nan (limit is 6000) ERROR: Atom 6905 velocity is nan nan nan (limit is 6000) ERROR: Atom 6906 velocity is nan nan nan (limit is 6000) ERROR: Atom 214 velocity is nan nan nan (limit is 6000) ERROR: Atom 215 velocity is nan nan nan (limit is 6000) ERROR: Atom 216 velocity is nan nan nan (limit is 6000) ERROR: Atom 2332 velocity is nan nan nan (limit is 6000) ERROR: Atom 2333 velocity is nan nan nan (limit is 6000) ERROR: Atom 2334 velocity is nan nan nan (limit is 6000) ERROR: Atom 5383 velocity is nan nan nan (limit is 6000) ERROR: Atom 5384 velocity is nan nan nan (limit is 6000) ERROR: Atom 5385 velocity is nan nan nan (limit is 6000) ERROR: Atom 5098 velocity is nan nan nan (limit is 6000) ERROR: Atom 5099 velocity is nan nan nan (limit is 6000) ERROR: Atom 5100 velocity is nan nan nan (limit is 6000) ERROR: Atom 4888 velocity is nan nan nan (limit is 6000) ERROR: Atom 4889 velocity is nan nan nan (limit is 6000) ERROR: Atom 4890 velocity is nan nan nan (limit is 6000) ERROR: Atom 3697 velocity is nan nan nan (limit is 6000) ERROR: Atom 3698 velocity is nan nan nan (limit is 6000) ERROR: Atom 3699 velocity is nan nan nan (limit is 6000) ERROR: Atom 1240 velocity is nan nan nan (limit is 6000) ERROR: Atom 1241 velocity is nan nan nan (limit is 6000) ERROR: Atom 1242 velocity is nan nan nan (limit is 6000) ERROR: Atom 1663 velocity is nan nan nan (limit is 6000) ERROR: Atom 1664 velocity is nan nan nan (limit is 6000) ERROR: Atom 1665 velocity is nan nan nan (limit is 6000) ERROR: Atom 3328 velocity is nan nan nan (limit is 6000) ERROR: Atom 3329 velocity is nan nan nan (limit is 6000) ERROR: Atom 3330 velocity is nan nan nan (limit is 6000) ERROR: Atom 5992 velocity is nan nan nan (limit is 6000) ERROR: Atom 5993 velocity is nan nan nan (limit is 6000) ERROR: Atom 5994 velocity is nan nan nan (limit is 6000) ERROR: Atom 7150 velocity is nan nan nan (limit is 6000) ERROR: Atom 7151 velocity is nan nan nan (limit is 6000) ERROR: Atom 7152 velocity is nan nan nan (limit is 6000) ERROR: Atom 5545 velocity is nan nan nan (limit is 6000) ERROR: Atom 5546 velocity is nan nan nan (limit is 6000) ERROR: Atom 5547 velocity is nan nan nan (limit is 6000) ERROR: Atom 6514 velocity is nan nan nan (limit is 6000) ERROR: Atom 6515 velocity is nan nan nan (limit is 6000) ERROR: Atom 6516 velocity is nan nan nan (limit is 6000) ERROR: Atom 3670 velocity is nan nan nan (limit is 6000) ERROR: Atom 3671 velocity is nan nan nan (limit is 6000) ERROR: Atom 3672 velocity is nan nan nan (limit is 6000) ERROR: Atom 2863 velocity is nan nan nan (limit is 6000) ERROR: Atom 2864 velocity is nan nan nan (limit is 6000) ERROR: Atom 2865 velocity is nan nan nan (limit is 6000) ERROR: Atom 7306 velocity is nan nan nan (limit is 6000) ERROR: Atom 7307 velocity is nan nan nan (limit is 6000) ERROR: Atom 7308 velocity is nan nan nan (limit is 6000) ERROR: Atom 1777 velocity is nan nan nan (limit is 6000) ERROR: Atom 1778 velocity is nan nan nan (limit is 6000) ERROR: Atom 1779 velocity is nan nan nan (limit is 6000) ERROR: Atom 6361 velocity is nan nan nan (limit is 6000) ERROR: Atom 6362 velocity is nan nan nan (limit is 6000) ERROR: Atom 6363 velocity is nan nan nan (limit is 6000) ERROR: Atom 4840 velocity is nan nan nan (limit is 6000) ERROR: Atom 4841 velocity is nan nan nan (limit is 6000) ERROR: Atom 4842 velocity is nan nan nan (limit is 6000) ERROR: Atom 2953 velocity is nan nan nan (limit is 6000) ERROR: Atom 2954 velocity is nan nan nan (limit is 6000) ERROR: Atom 2955 velocity is nan nan nan (limit is 6000) ERROR: Atom 7783 velocity is nan nan nan (limit is 6000) ERROR: Atom 7784 velocity is nan nan nan (limit is 6000) ERROR: Atom 7785 velocity is nan nan nan (limit is 6000) ERROR: Atom 3412 velocity is nan nan nan (limit is 6000) ERROR: Atom 3413 velocity is nan nan nan (limit is 6000) ERROR: Atom 3414 velocity is nan nan nan (limit is 6000) ERROR: Atom 3250 velocity is nan nan nan (limit is 6000) ERROR: Atom 3251 velocity is nan nan nan (limit is 6000) ERROR: Atom 3252 velocity is nan nan nan (limit is 6000) ERROR: Atom 2014 velocity is nan nan nan (limit is 6000) ERROR: Atom 2015 velocity is nan nan nan (limit is 6000) ERROR: Atom 2016 velocity is nan nan nan (limit is 6000) ERROR: Atom 2314 velocity is nan nan nan (limit is 6000) ERROR: Atom 2315 velocity is nan nan nan (limit is 6000) ERROR: Atom 2316 velocity is nan nan nan (limit is 6000) ERROR: Atom 5557 velocity is nan nan nan (limit is 6000) ERROR: Atom 5558 velocity is nan nan nan (limit is 6000) ERROR: Atom 5559 velocity is nan nan nan (limit is 6000) ERROR: Atom 7684 velocity is nan nan nan (limit is 6000) ERROR: Atom 7685 velocity is nan nan nan (limit is 6000) ERROR: Atom 7686 velocity is nan nan nan (limit is 6000) ERROR: Atom 8134 velocity is nan nan nan (limit is 6000) ERROR: Atom 8135 velocity is nan nan nan (limit is 6000) ERROR: Atom 8136 velocity is nan nan nan (limit is 6000) ERROR: Atom 8176 velocity is nan nan nan (limit is 6000) ERROR: Atom 8177 velocity is nan nan nan (limit is 6000) ERROR: Atom 8178 velocity is nan nan nan (limit is 6000) ERROR: Atom 5689 velocity is nan nan nan (limit is 6000) ERROR: Atom 5690 velocity is nan nan nan (limit is 6000) ERROR: Atom 5691 velocity is nan nan nan (limit is 6000) ERROR: Atom 4051 velocity is nan nan nan (limit is 6000) ERROR: Atom 4052 velocity is nan nan nan (limit is 6000) ERROR: Atom 4053 velocity is nan nan nan (limit is 6000) ERROR: Atom 4387 velocity is nan nan nan (limit is 6000) ERROR: Atom 4388 velocity is nan nan nan (limit is 6000) ERROR: Atom 4389 velocity is nan nan nan (limit is 6000) ERROR: Atom 4165 velocity is nan nan nan (limit is 6000) ERROR: Atom 4166 velocity is nan nan nan (limit is 6000) ERROR: Atom 4167 velocity is nan nan nan (limit is 6000) ERROR: Atom 3433 velocity is nan nan nan (limit is 6000) ERROR: Atom 3434 velocity is nan nan nan (limit is 6000) ERROR: Atom 3435 velocity is nan nan nan (limit is 6000) ERROR: Atom 3064 velocity is nan nan nan (limit is 6000) ERROR: Atom 3065 velocity is nan nan nan (limit is 6000) ERROR: Atom 3066 velocity is nan nan nan (limit is 6000) ERROR: Atom 4378 velocity is nan nan nan (limit is 6000) ERROR: Atom 4379 velocity is nan nan nan (limit is 6000) ERROR: Atom 4380 velocity is nan nan nan (limit is 6000) ERROR: Atom 3406 velocity is nan nan nan (limit is 6000) ERROR: Atom 3407 velocity is nan nan nan (limit is 6000) ERROR: Atom 3408 velocity is nan nan nan (limit is 6000) ERROR: Atom 133 velocity is nan nan nan (limit is 6000) ERROR: Atom 134 velocity is nan nan nan (limit is 6000) ERROR: Atom 135 velocity is nan nan nan (limit is 6000) ERROR: Atom 2428 velocity is nan nan nan (limit is 6000) ERROR: Atom 2429 velocity is nan nan nan (limit is 6000) ERROR: Atom 2430 velocity is nan nan nan (limit is 6000) ERROR: Atom 2230 velocity is nan nan nan (limit is 6000) ERROR: Atom 2231 velocity is nan nan nan (limit is 6000) ERROR: Atom 2232 velocity is nan nan nan (limit is 6000) ERROR: Atom 6373 velocity is nan nan nan (limit is 6000) ERROR: Atom 6374 velocity is nan nan nan (limit is 6000) ERROR: Atom 6375 velocity is nan nan nan (limit is 6000) ERROR: Atom 7042 velocity is nan nan nan (limit is 6000) ERROR: Atom 7043 velocity is nan nan nan (limit is 6000) ERROR: Atom 7044 velocity is nan nan nan (limit is 6000) ERROR: Atom 7966 velocity is nan nan nan (limit is 6000) ERROR: Atom 7967 velocity is nan nan nan (limit is 6000) ERROR: Atom 7968 velocity is nan nan nan (limit is 6000) ERROR: Atom 8506 velocity is nan nan nan (limit is 6000) ERROR: Atom 8507 velocity is nan nan nan (limit is 6000) ERROR: Atom 8508 velocity is nan nan nan (limit is 6000) ERROR: Atom 3598 velocity is nan nan nan (limit is 6000) ERROR: Atom 3599 velocity is nan nan nan (limit is 6000) ERROR: Atom 3600 velocity is nan nan nan (limit is 6000) ERROR: Atom 1123 velocity is nan nan nan (limit is 6000) ERROR: Atom 1124 velocity is nan nan nan (limit is 6000) ERROR: Atom 1125 velocity is nan nan nan (limit is 6000) ERROR: Atom 3481 velocity is nan nan nan (limit is 6000) ERROR: Atom 3482 velocity is nan nan nan (limit is 6000) ERROR: Atom 3483 velocity is nan nan nan (limit is 6000) ERROR: Atom 7603 velocity is nan nan nan (limit is 6000) ERROR: Atom 7604 velocity is nan nan nan (limit is 6000) ERROR: Atom 7605 velocity is nan nan nan (limit is 6000) ERROR: Atom 3778 velocity is nan nan nan (limit is 6000) ERROR: Atom 3779 velocity is nan nan nan (limit is 6000) ERROR: Atom 3780 velocity is nan nan nan (limit is 6000) ERROR: Atom 8680 velocity is nan nan nan (limit is 6000) ERROR: Atom 8681 velocity is nan nan nan (limit is 6000) ERROR: Atom 8682 velocity is nan nan nan (limit is 6000) ERROR: Atom 1729 velocity is nan nan nan (limit is 6000) ERROR: Atom 1730 velocity is nan nan nan (limit is 6000) ERROR: Atom 1731 velocity is nan nan nan (limit is 6000) ERROR: Atom 1111 velocity is nan nan nan (limit is 6000) ERROR: Atom 1112 velocity is nan nan nan (limit is 6000) ERROR: Atom 1113 velocity is nan nan nan (limit is 6000) ERROR: Atom 949 velocity is nan nan nan (limit is 6000) ERROR: Atom 950 velocity is nan nan nan (limit is 6000) ERROR: Atom 951 velocity is nan nan nan (limit is 6000) ERROR: Atom 6394 velocity is nan nan nan (limit is 6000) ERROR: Atom 6395 velocity is nan nan nan (limit is 6000) ERROR: Atom 6396 velocity is nan nan nan (limit is 6000) ERROR: Atom 5779 velocity is nan nan nan (limit is 6000) ERROR: Atom 5780 velocity is nan nan nan (limit is 6000) ERROR: Atom 5781 velocity is nan nan nan (limit is 6000) ERROR: Atom 3538 velocity is nan nan nan (limit is 6000) ERROR: Atom 3539 velocity is nan nan nan (limit is 6000) ERROR: Atom 3540 velocity is nan nan nan (limit is 6000) ERROR: Atom 1798 velocity is nan nan nan (limit is 6000) ERROR: Atom 1799 velocity is nan nan nan (limit is 6000) ERROR: Atom 1800 velocity is nan nan nan (limit is 6000) ERROR: Atom 2767 velocity is nan nan nan (limit is 6000) ERROR: Atom 2768 velocity is nan nan nan (limit is 6000) ERROR: Atom 2769 velocity is nan nan nan (limit is 6000) ERROR: Atom 6775 velocity is nan nan nan (limit is 6000) ERROR: Atom 6776 velocity is nan nan nan (limit is 6000) ERROR: Atom 6777 velocity is nan nan nan (limit is 6000) ERROR: Atom 4087 velocity is nan nan nan (limit is 6000) ERROR: Atom 4088 velocity is nan nan nan (limit is 6000) ERROR: Atom 4089 velocity is nan nan nan (limit is 6000) ERROR: Atom 1153 velocity is nan nan nan (limit is 6000) ERROR: Atom 1154 velocity is nan nan nan (limit is 6000) ERROR: Atom 1155 velocity is nan nan nan (limit is 6000) ERROR: Atom 3772 velocity is nan nan nan (limit is 6000) ERROR: Atom 3773 velocity is nan nan nan (limit is 6000) ERROR: Atom 3774 velocity is nan nan nan (limit is 6000) ERROR: Atom 2503 velocity is nan nan nan (limit is 6000) ERROR: Atom 2504 velocity is nan nan nan (limit is 6000) ERROR: Atom 2505 velocity is nan nan nan (limit is 6000) ERROR: Atom 2908 velocity is nan nan nan (limit is 6000) ERROR: Atom 2909 velocity is nan nan nan (limit is 6000) ERROR: Atom 2910 velocity is nan nan nan (limit is 6000) ERROR: Atom 8662 velocity is nan nan nan (limit is 6000) ERROR: Atom 8663 velocity is nan nan nan (limit is 6000) ERROR: Atom 8664 velocity is nan nan nan (limit is 6000) ERROR: Atom 5110 velocity is nan nan nan (limit is 6000) ERROR: Atom 5111 velocity is nan nan nan (limit is 6000) ERROR: Atom 5112 velocity is nan nan nan (limit is 6000) ERROR: Atom 1738 velocity is nan nan nan (limit is 6000) ERROR: Atom 1739 velocity is nan nan nan (limit is 6000) ERROR: Atom 1740 velocity is nan nan nan (limit is 6000) ERROR: Atom 1915 velocity is nan nan nan (limit is 6000) ERROR: Atom 1916 velocity is nan nan nan (limit is 6000) ERROR: Atom 1917 velocity is nan nan nan (limit is 6000) ERROR: Atom 3511 velocity is nan nan nan (limit is 6000) ERROR: Atom 3512 velocity is nan nan nan (limit is 6000) ERROR: Atom 3513 velocity is nan nan nan (limit is 6000) ERROR: Atom 7492 velocity is nan nan nan (limit is 6000) ERROR: Atom 7493 velocity is nan nan nan (limit is 6000) ERROR: Atom 7494 velocity is nan nan nan (limit is 6000) ERROR: Atom 3289 velocity is nan nan nan (limit is 6000) ERROR: Atom 3290 velocity is nan nan nan (limit is 6000) ERROR: Atom 3291 velocity is nan nan nan (limit is 6000) ERROR: Atom 3931 velocity is nan nan nan (limit is 6000) ERROR: Atom 3932 velocity is nan nan nan (limit is 6000) ERROR: Atom 3933 velocity is nan nan nan (limit is 6000) ERROR: Atom 3451 velocity is nan nan nan (limit is 6000) ERROR: Atom 3452 velocity is nan nan nan (limit is 6000) ERROR: Atom 3453 velocity is nan nan nan (limit is 6000) ERROR: Atom 7612 velocity is nan nan nan (limit is 6000) ERROR: Atom 7613 velocity is nan nan nan (limit is 6000) ERROR: Atom 7614 velocity is nan nan nan (limit is 6000) ERROR: Atom 5074 velocity is nan nan nan (limit is 6000) ERROR: Atom 5075 velocity is nan nan nan (limit is 6000) ERROR: Atom 5076 velocity is nan nan nan (limit is 6000) ERROR: Atom 7549 velocity is nan nan nan (limit is 6000) ERROR: Atom 7550 velocity is nan nan nan (limit is 6000) ERROR: Atom 7551 velocity is nan nan nan (limit is 6000) ERROR: Atom 6064 velocity is nan nan nan (limit is 6000) ERROR: Atom 6065 velocity is nan nan nan (limit is 6000) ERROR: Atom 6066 velocity is nan nan nan (limit is 6000) ERROR: Atom 1753 velocity is nan nan nan (limit is 6000) ERROR: Atom 1754 velocity is nan nan nan (limit is 6000) ERROR: Atom 1755 velocity is nan nan nan (limit is 6000) ERROR: Atom 784 velocity is nan nan nan (limit is 6000) ERROR: Atom 785 velocity is nan nan nan (limit is 6000) ERROR: Atom 786 velocity is nan nan nan (limit is 6000) ERROR: Atom 112 velocity is nan nan nan (limit is 6000) ERROR: Atom 113 velocity is nan nan nan (limit is 6000) ERROR: Atom 114 velocity is nan nan nan (limit is 6000) ERROR: Atom 6310 velocity is nan nan nan (limit is 6000) ERROR: Atom 6311 velocity is nan nan nan (limit is 6000) ERROR: Atom 6312 velocity is nan nan nan (limit is 6000) ERROR: Atom 19 velocity is nan nan nan (limit is 6000) ERROR: Atom 20 velocity is nan nan nan (limit is 6000) ERROR: Atom 21 velocity is nan nan nan (limit is 6000) ERROR: Atom 1471 velocity is nan nan nan (limit is 6000) ERROR: Atom 1472 velocity is nan nan nan (limit is 6000) ERROR: Atom 1473 velocity is nan nan nan (limit is 6000) ERROR: Atom 2920 velocity is nan nan nan (limit is 6000) ERROR: Atom 2921 velocity is nan nan nan (limit is 6000) ERROR: Atom 2922 velocity is nan nan nan (limit is 6000) ERROR: Atom 883 velocity is nan nan nan (limit is 6000) ERROR: Atom 884 velocity is nan nan nan (limit is 6000) ERROR: Atom 885 velocity is nan nan nan (limit is 6000) ERROR: Atom 1075 velocity is nan nan nan (limit is 6000) ERROR: Atom 1076 velocity is nan nan nan (limit is 6000) ERROR: Atom 1077 velocity is nan nan nan (limit is 6000) ERROR: Atom 4948 velocity is nan nan nan (limit is 6000) ERROR: Atom 4949 velocity is nan nan nan (limit is 6000) ERROR: Atom 4950 velocity is nan nan nan (limit is 6000) ERROR: Atom 1879 velocity is nan nan nan (limit is 6000) ERROR: Atom 1880 velocity is nan nan nan (limit is 6000) ERROR: Atom 1881 velocity is nan nan nan (limit is 6000) ERROR: Atom 6235 velocity is nan nan nan (limit is 6000) ERROR: Atom 6236 velocity is nan nan nan (limit is 6000) ERROR: Atom 6237 velocity is nan nan nan (limit is 6000) ERROR: Atom 4069 velocity is nan nan nan (limit is 6000) ERROR: Atom 4070 velocity is nan nan nan (limit is 6000) ERROR: Atom 4071 velocity is nan nan nan (limit is 6000) ERROR: Atom 3739 velocity is nan nan nan (limit is 6000) ERROR: Atom 3740 velocity is nan nan nan (limit is 6000) ERROR: Atom 3741 velocity is nan nan nan (limit is 6000) ERROR: Atom 598 velocity is nan nan nan (limit is 6000) ERROR: Atom 599 velocity is nan nan nan (limit is 6000) ERROR: Atom 600 velocity is nan nan nan (limit is 6000) ERROR: Atom 8524 velocity is nan nan nan (limit is 6000) ERROR: Atom 8525 velocity is nan nan nan (limit is 6000) ERROR: Atom 8526 velocity is nan nan nan (limit is 6000) ERROR: Atom 3229 velocity is nan nan nan (limit is 6000) ERROR: Atom 3230 velocity is nan nan nan (limit is 6000) ERROR: Atom 3231 velocity is nan nan nan (limit is 6000) ERROR: Atom 3394 velocity is nan nan nan (limit is 6000) ERROR: Atom 3395 velocity is nan nan nan (limit is 6000) ERROR: Atom 3396 velocity is nan nan nan (limit is 6000) ERROR: Atom 8563 velocity is nan nan nan (limit is 6000) ERROR: Atom 8564 velocity is nan nan nan (limit is 6000) ERROR: Atom 8565 velocity is nan nan nan (limit is 6000) ERROR: Atom 712 velocity is nan nan nan (limit is 6000) ERROR: Atom 713 velocity is nan nan nan (limit is 6000) ERROR: Atom 714 velocity is nan nan nan (limit is 6000) ERROR: Atom 2281 velocity is nan nan nan (limit is 6000) ERROR: Atom 2282 velocity is nan nan nan (limit is 6000) ERROR: Atom 2283 velocity is nan nan nan (limit is 6000) ERROR: Atom 2455 velocity is nan nan nan (limit is 6000) ERROR: Atom 2456 velocity is nan nan nan (limit is 6000) ERROR: Atom 2457 velocity is nan nan nan (limit is 6000) ERROR: Atom 3985 velocity is nan nan nan (limit is 6000) ERROR: Atom 3986 velocity is nan nan nan (limit is 6000) ERROR: Atom 3987 velocity is nan nan nan (limit is 6000) ERROR: Atom 6961 velocity is nan nan nan (limit is 6000) ERROR: Atom 6962 velocity is nan nan nan (limit is 6000) ERROR: Atom 6963 velocity is nan nan nan (limit is 6000) ERROR: Atom 6406 velocity is nan nan nan (limit is 6000) ERROR: Atom 6407 velocity is nan nan nan (limit is 6000) ERROR: Atom 6408 velocity is nan nan nan (limit is 6000) ERROR: Atom 1630 velocity is nan nan nan (limit is 6000) ERROR: Atom 1631 velocity is nan nan nan (limit is 6000) ERROR: Atom 1632 velocity is nan nan nan (limit is 6000) ERROR: Atom 8719 velocity is nan nan nan (limit is 6000) ERROR: Atom 8720 velocity is nan nan nan (limit is 6000) ERROR: Atom 8721 velocity is nan nan nan (limit is 6000) ERROR: Atom 8536 velocity is nan nan nan (limit is 6000) ERROR: Atom 8537 velocity is nan nan nan (limit is 6000) ERROR: Atom 8538 velocity is nan nan nan (limit is 6000) ERROR: Atom 4846 velocity is nan nan nan (limit is 6000) ERROR: Atom 4847 velocity is nan nan nan (limit is 6000) ERROR: Atom 4848 velocity is nan nan nan (limit is 6000) ERROR: Atom 2467 velocity is nan nan nan (limit is 6000) ERROR: Atom 2468 velocity is nan nan nan (limit is 6000) ERROR: Atom 2469 velocity is nan nan nan (limit is 6000) ERROR: Atom 2107 velocity is nan nan nan (limit is 6000) ERROR: Atom 2108 velocity is nan nan nan (limit is 6000) ERROR: Atom 2109 velocity is nan nan nan (limit is 6000) ERROR: Atom 8647 velocity is nan nan nan (limit is 6000) ERROR: Atom 8648 velocity is nan nan nan (limit is 6000) ERROR: Atom 8649 velocity is nan nan nan (limit is 6000) ERROR: Atom 631 velocity is nan nan nan (limit is 6000) ERROR: Atom 632 velocity is nan nan nan (limit is 6000) ERROR: Atom 633 velocity is nan nan nan (limit is 6000) ERROR: Atom 6763 velocity is nan nan nan (limit is 6000) ERROR: Atom 6764 velocity is nan nan nan (limit is 6000) ERROR: Atom 6765 velocity is nan nan nan (limit is 6000) ERROR: Atom 538 velocity is nan nan nan (limit is 6000) ERROR: Atom 539 velocity is nan nan nan (limit is 6000) ERROR: Atom 540 velocity is nan nan nan (limit is 6000) ERROR: Atom 5044 velocity is nan nan nan (limit is 6000) ERROR: Atom 5045 velocity is nan nan nan (limit is 6000) ERROR: Atom 5046 velocity is nan nan nan (limit is 6000) ERROR: Atom 6967 velocity is nan nan nan (limit is 6000) ERROR: Atom 6968 velocity is nan nan nan (limit is 6000) ERROR: Atom 6969 velocity is nan nan nan (limit is 6000) ERROR: Atom 4426 velocity is nan nan nan (limit is 6000) ERROR: Atom 4427 velocity is nan nan nan (limit is 6000) ERROR: Atom 4428 velocity is nan nan nan (limit is 6000) ERROR: Atom 379 velocity is nan nan nan (limit is 6000) ERROR: Atom 380 velocity is nan nan nan (limit is 6000) ERROR: Atom 381 velocity is nan nan nan (limit is 6000) ERROR: Atom 781 velocity is nan nan nan (limit is 6000) ERROR: Atom 782 velocity is nan nan nan (limit is 6000) ERROR: Atom 783 velocity is nan nan nan (limit is 6000) ERROR: Atom 2068 velocity is nan nan nan (limit is 6000) ERROR: Atom 2069 velocity is nan nan nan (limit is 6000) ERROR: Atom 2070 velocity is nan nan nan (limit is 6000) ERROR: Atom 8041 velocity is nan nan nan (limit is 6000) ERROR: Atom 8042 velocity is nan nan nan (limit is 6000) ERROR: Atom 8043 velocity is nan nan nan (limit is 6000) ERROR: Atom 6976 velocity is nan nan nan (limit is 6000) ERROR: Atom 6977 velocity is nan nan nan (limit is 6000) ERROR: Atom 6978 velocity is nan nan nan (limit is 6000) ERROR: Atom 5353 velocity is nan nan nan (limit is 6000) ERROR: Atom 5354 velocity is nan nan nan (limit is 6000) ERROR: Atom 5355 velocity is nan nan nan (limit is 6000) ERROR: Atom 7843 velocity is nan nan nan (limit is 6000) ERROR: Atom 7844 velocity is nan nan nan (limit is 6000) ERROR: Atom 7845 velocity is nan nan nan (limit is 6000) ERROR: Atom 2440 velocity is nan nan nan (limit is 6000) ERROR: Atom 2441 velocity is nan nan nan (limit is 6000) ERROR: Atom 2442 velocity is nan nan nan (limit is 6000) ERROR: Atom 505 velocity is nan nan nan (limit is 6000) ERROR: Atom 506 velocity is nan nan nan (limit is 6000) ERROR: Atom 507 velocity is nan nan nan (limit is 6000) ERROR: Atom 6661 velocity is nan nan nan (limit is 6000) ERROR: Atom 6662 velocity is nan nan nan (limit is 6000) ERROR: Atom 6663 velocity is nan nan nan (limit is 6000) ERROR: Atom 193 velocity is nan nan nan (limit is 6000) ERROR: Atom 194 velocity is nan nan nan (limit is 6000) ERROR: Atom 195 velocity is nan nan nan (limit is 6000) ERROR: Atom 7174 velocity is nan nan nan (limit is 6000) ERROR: Atom 7175 velocity is nan nan nan (limit is 6000) ERROR: Atom 7176 velocity is nan nan nan (limit is 6000) ERROR: Atom 4468 velocity is nan nan nan (limit is 6000) ERROR: Atom 4469 velocity is nan nan nan (limit is 6000) ERROR: Atom 4470 velocity is nan nan nan (limit is 6000) ERROR: Atom 4645 velocity is nan nan nan (limit is 6000) ERROR: Atom 4646 velocity is nan nan nan (limit is 6000) ERROR: Atom 4647 velocity is nan nan nan (limit is 6000) ERROR: Atom 1432 velocity is nan nan nan (limit is 6000) ERROR: Atom 1433 velocity is nan nan nan (limit is 6000) ERROR: Atom 1434 velocity is nan nan nan (limit is 6000) ERROR: Atom 1546 velocity is nan nan nan (limit is 6000) ERROR: Atom 1547 velocity is nan nan nan (limit is 6000) ERROR: Atom 1548 velocity is nan nan nan (limit is 6000) ERROR: Atom 649 velocity is nan nan nan (limit is 6000) ERROR: Atom 650 velocity is nan nan nan (limit is 6000) ERROR: Atom 651 velocity is nan nan nan (limit is 6000) ERROR: Atom 583 velocity is nan nan nan (limit is 6000) ERROR: Atom 584 velocity is nan nan nan (limit is 6000) ERROR: Atom 585 velocity is nan nan nan (limit is 6000) ERROR: Atom 4441 velocity is nan nan nan (limit is 6000) ERROR: Atom 4442 velocity is nan nan nan (limit is 6000) ERROR: Atom 4443 velocity is nan nan nan (limit is 6000) ERROR: Atom 8359 velocity is nan nan nan (limit is 6000) ERROR: Atom 8360 velocity is nan nan nan (limit is 6000) ERROR: Atom 8361 velocity is nan nan nan (limit is 6000) ERROR: Atom 8989 velocity is nan nan nan (limit is 6000) ERROR: Atom 8990 velocity is nan nan nan (limit is 6000) ERROR: Atom 8991 velocity is nan nan nan (limit is 6000) ERROR: Atom 3859 velocity is nan nan nan (limit is 6000) ERROR: Atom 3860 velocity is nan nan nan (limit is 6000) ERROR: Atom 3861 velocity is nan nan nan (limit is 6000) ERROR: Atom 7102 velocity is nan nan nan (limit is 6000) ERROR: Atom 7103 velocity is nan nan nan (limit is 6000) ERROR: Atom 7104 velocity is nan nan nan (limit is 6000) ERROR: Atom 3973 velocity is nan nan nan (limit is 6000) ERROR: Atom 3974 velocity is nan nan nan (limit is 6000) ERROR: Atom 3975 velocity is nan nan nan (limit is 6000) ERROR: Atom 6715 velocity is nan nan nan (limit is 6000) ERROR: Atom 6716 velocity is nan nan nan (limit is 6000) ERROR: Atom 6717 velocity is nan nan nan (limit is 6000) ERROR: Atom 7984 velocity is nan nan nan (limit is 6000) ERROR: Atom 7985 velocity is nan nan nan (limit is 6000) ERROR: Atom 7986 velocity is nan nan nan (limit is 6000) ERROR: Atom 8020 velocity is nan nan nan (limit is 6000) ERROR: Atom 8021 velocity is nan nan nan (limit is 6000) ERROR: Atom 8022 velocity is nan nan nan (limit is 6000) ERROR: Atom 6517 velocity is nan nan nan (limit is 6000) ERROR: Atom 6518 velocity is nan nan nan (limit is 6000) ERROR: Atom 6519 velocity is nan nan nan (limit is 6000) ERROR: Atom 3622 velocity is nan nan nan (limit is 6000) ERROR: Atom 3623 velocity is nan nan nan (limit is 6000) ERROR: Atom 3624 velocity is nan nan nan (limit is 6000) ERROR: Atom 1705 velocity is nan nan nan (limit is 6000) ERROR: Atom 1706 velocity is nan nan nan (limit is 6000) ERROR: Atom 1707 velocity is nan nan nan (limit is 6000) ERROR: Atom 6850 velocity is nan nan nan (limit is 6000) ERROR: Atom 6851 velocity is nan nan nan (limit is 6000) ERROR: Atom 6852 velocity is nan nan nan (limit is 6000) ERROR: Atom 4849 velocity is nan nan nan (limit is 6000) ERROR: Atom 4850 velocity is nan nan nan (limit is 6000) ERROR: Atom 4851 velocity is nan nan nan (limit is 6000) ERROR: Atom 1162 velocity is nan nan nan (limit is 6000) ERROR: Atom 1163 velocity is nan nan nan (limit is 6000) ERROR: Atom 1164 velocity is nan nan nan (limit is 6000) ERROR: Atom 2983 velocity is nan nan nan (limit is 6000) ERROR: Atom 2984 velocity is nan nan nan (limit is 6000) ERROR: Atom 2985 velocity is nan nan nan (limit is 6000) ERROR: Atom 190 velocity is nan nan nan (limit is 6000) ERROR: Atom 191 velocity is nan nan nan (limit is 6000) ERROR: Atom 192 velocity is nan nan nan (limit is 6000) ERROR: Atom 685 velocity is nan nan nan (limit is 6000) ERROR: Atom 686 velocity is nan nan nan (limit is 6000) ERROR: Atom 687 velocity is nan nan nan (limit is 6000) ERROR: Atom 2221 velocity is nan nan nan (limit is 6000) ERROR: Atom 2222 velocity is nan nan nan (limit is 6000) ERROR: Atom 2223 velocity is nan nan nan (limit is 6000) ERROR: Atom 3346 velocity is nan nan nan (limit is 6000) ERROR: Atom 3347 velocity is nan nan nan (limit is 6000) ERROR: Atom 3348 velocity is nan nan nan (limit is 6000) ERROR: Atom 2422 velocity is nan nan nan (limit is 6000) ERROR: Atom 2423 velocity is nan nan nan (limit is 6000) ERROR: Atom 2424 velocity is nan nan nan (limit is 6000) ERROR: Atom 6034 velocity is nan nan nan (limit is 6000) ERROR: Atom 6035 velocity is nan nan nan (limit is 6000) ERROR: Atom 6036 velocity is nan nan nan (limit is 6000) ERROR: Atom 6136 velocity is nan nan nan (limit is 6000) ERROR: Atom 6137 velocity is nan nan nan (limit is 6000) ERROR: Atom 6138 velocity is nan nan nan (limit is 6000) ERROR: Atom 1909 velocity is nan nan nan (limit is 6000) ERROR: Atom 1910 velocity is nan nan nan (limit is 6000) ERROR: Atom 1911 velocity is nan nan nan (limit is 6000) ERROR: Atom 2182 velocity is nan nan nan (limit is 6000) ERROR: Atom 2183 velocity is nan nan nan (limit is 6000) ERROR: Atom 2184 velocity is nan nan nan (limit is 6000) ERROR: Atom 3928 velocity is nan nan nan (limit is 6000) ERROR: Atom 3929 velocity is nan nan nan (limit is 6000) ERROR: Atom 3930 velocity is nan nan nan (limit is 6000) ERROR: Atom 1327 velocity is nan nan nan (limit is 6000) ERROR: Atom 1328 velocity is nan nan nan (limit is 6000) ERROR: Atom 1329 velocity is nan nan nan (limit is 6000) ERROR: Atom 898 velocity is nan nan nan (limit is 6000) ERROR: Atom 899 velocity is nan nan nan (limit is 6000) ERROR: Atom 900 velocity is nan nan nan (limit is 6000) ERROR: Atom 172 velocity is nan nan nan (limit is 6000) ERROR: Atom 173 velocity is nan nan nan (limit is 6000) ERROR: Atom 174 velocity is nan nan nan (limit is 6000) ERROR: Atom 2674 velocity is nan nan nan (limit is 6000) ERROR: Atom 2675 velocity is nan nan nan (limit is 6000) ERROR: Atom 2676 velocity is nan nan nan (limit is 6000) ERROR: Atom 2194 velocity is nan nan nan (limit is 6000) ERROR: Atom 2195 velocity is nan nan nan (limit is 6000) ERROR: Atom 2196 velocity is nan nan nan (limit is 6000) ERROR: Atom 7192 velocity is nan nan nan (limit is 6000) ERROR: Atom 7193 velocity is nan nan nan (limit is 6000) ERROR: Atom 7194 velocity is nan nan nan (limit is 6000) ERROR: Atom 580 velocity is nan nan nan (limit is 6000) ERROR: Atom 581 velocity is nan nan nan (limit is 6000) ERROR: Atom 582 velocity is nan nan nan (limit is 6000) ERROR: Atom 5479 velocity is nan nan nan (limit is 6000) ERROR: Atom 5480 velocity is nan nan nan (limit is 6000) ERROR: Atom 5481 velocity is nan nan nan (limit is 6000) ERROR: Atom 316 velocity is nan nan nan (limit is 6000) ERROR: Atom 317 velocity is nan nan nan (limit is 6000) ERROR: Atom 318 velocity is nan nan nan (limit is 6000) ERROR: Atom 1366 velocity is nan nan nan (limit is 6000) ERROR: Atom 1367 velocity is nan nan nan (limit is 6000) ERROR: Atom 1368 velocity is nan nan nan (limit is 6000) ERROR: Atom 7960 velocity is nan nan nan (limit is 6000) ERROR: Atom 7961 velocity is nan nan nan (limit is 6000) ERROR: Atom 7962 velocity is nan nan nan (limit is 6000) ERROR: Atom 6640 velocity is nan nan nan (limit is 6000) ERROR: Atom 6641 velocity is nan nan nan (limit is 6000) ERROR: Atom 6642 velocity is nan nan nan (limit is 6000) ERROR: Atom 1507 velocity is nan nan nan (limit is 6000) ERROR: Atom 1508 velocity is nan nan nan (limit is 6000) ERROR: Atom 1509 velocity is nan nan nan (limit is 6000) ERROR: Atom 2971 velocity is nan nan nan (limit is 6000) ERROR: Atom 2972 velocity is nan nan nan (limit is 6000) ERROR: Atom 2973 velocity is nan nan nan (limit is 6000) ERROR: Atom 676 velocity is nan nan nan (limit is 6000) ERROR: Atom 677 velocity is nan nan nan (limit is 6000) ERROR: Atom 678 velocity is nan nan nan (limit is 6000) ERROR: Atom 1351 velocity is nan nan nan (limit is 6000) ERROR: Atom 1352 velocity is nan nan nan (limit is 6000) ERROR: Atom 1353 velocity is nan nan nan (limit is 6000) ERROR: Atom 3793 velocity is nan nan nan (limit is 6000) ERROR: Atom 3794 velocity is nan nan nan (limit is 6000) ERROR: Atom 3795 velocity is nan nan nan (limit is 6000) ERROR: Atom 6061 velocity is nan nan nan (limit is 6000) ERROR: Atom 6062 velocity is nan nan nan (limit is 6000) ERROR: Atom 6063 velocity is nan nan nan (limit is 6000) ERROR: Atom 7300 velocity is nan nan nan (limit is 6000) ERROR: Atom 7301 velocity is nan nan nan (limit is 6000) ERROR: Atom 7302 velocity is nan nan nan (limit is 6000) ERROR: Atom 6595 velocity is nan nan nan (limit is 6000) ERROR: Atom 6596 velocity is nan nan nan (limit is 6000) ERROR: Atom 6597 velocity is nan nan nan (limit is 6000) ERROR: Atom 6280 velocity is nan nan nan (limit is 6000) ERROR: Atom 6281 velocity is nan nan nan (limit is 6000) ERROR: Atom 6282 velocity is nan nan nan (limit is 6000) ERROR: Atom 1876 velocity is nan nan nan (limit is 6000) ERROR: Atom 1877 velocity is nan nan nan (limit is 6000) ERROR: Atom 1878 velocity is nan nan nan (limit is 6000) ERROR: Atom 5263 velocity is nan nan nan (limit is 6000) ERROR: Atom 5264 velocity is nan nan nan (limit is 6000) ERROR: Atom 5265 velocity is nan nan nan (limit is 6000) ERROR: Atom 7435 velocity is nan nan nan (limit is 6000) ERROR: Atom 7436 velocity is nan nan nan (limit is 6000) ERROR: Atom 7437 velocity is nan nan nan (limit is 6000) ERROR: Atom 1657 velocity is nan nan nan (limit is 6000) ERROR: Atom 1658 velocity is nan nan nan (limit is 6000) ERROR: Atom 1659 velocity is nan nan nan (limit is 6000) ERROR: Atom 1801 velocity is nan nan nan (limit is 6000) ERROR: Atom 1802 velocity is nan nan nan (limit is 6000) ERROR: Atom 1803 velocity is nan nan nan (limit is 6000) ERROR: Atom 1027 velocity is nan nan nan (limit is 6000) ERROR: Atom 1028 velocity is nan nan nan (limit is 6000) ERROR: Atom 1029 velocity is nan nan nan (limit is 6000) ERROR: Atom 3013 velocity is nan nan nan (limit is 6000) ERROR: Atom 3014 velocity is nan nan nan (limit is 6000) ERROR: Atom 3015 velocity is nan nan nan (limit is 6000) ERROR: Atom 3091 velocity is nan nan nan (limit is 6000) ERROR: Atom 3092 velocity is nan nan nan (limit is 6000) ERROR: Atom 3093 velocity is nan nan nan (limit is 6000) ERROR: Atom 3142 velocity is nan nan nan (limit is 6000) ERROR: Atom 3143 velocity is nan nan nan (limit is 6000) ERROR: Atom 3144 velocity is nan nan nan (limit is 6000) ERROR: Atom 4153 velocity is nan nan nan (limit is 6000) ERROR: Atom 4154 velocity is nan nan nan (limit is 6000) ERROR: Atom 4155 velocity is nan nan nan (limit is 6000) ERROR: Atom 2692 velocity is nan nan nan (limit is 6000) ERROR: Atom 2693 velocity is nan nan nan (limit is 6000) ERROR: Atom 2694 velocity is nan nan nan (limit is 6000) ERROR: Atom 4486 velocity is nan nan nan (limit is 6000) ERROR: Atom 4487 velocity is nan nan nan (limit is 6000) ERROR: Atom 4488 velocity is nan nan nan (limit is 6000) ERROR: Atom 8890 velocity is nan nan nan (limit is 6000) ERROR: Atom 8891 velocity is nan nan nan (limit is 6000) ERROR: Atom 8892 velocity is nan nan nan (limit is 6000) ERROR: Atom 2101 velocity is nan nan nan (limit is 6000) ERROR: Atom 2102 velocity is nan nan nan (limit is 6000) ERROR: Atom 2103 velocity is nan nan nan (limit is 6000) ERROR: Atom 3400 velocity is nan nan nan (limit is 6000) ERROR: Atom 3401 velocity is nan nan nan (limit is 6000) ERROR: Atom 3402 velocity is nan nan nan (limit is 6000) ERROR: Atom 1000 velocity is nan nan nan (limit is 6000) ERROR: Atom 1001 velocity is nan nan nan (limit is 6000) ERROR: Atom 1002 velocity is nan nan nan (limit is 6000) ERROR: Atom 4723 velocity is nan nan nan (limit is 6000) ERROR: Atom 4724 velocity is nan nan nan (limit is 6000) ERROR: Atom 4725 velocity is nan nan nan (limit is 6000) ERROR: Atom 2293 velocity is nan nan nan (limit is 6000) ERROR: Atom 2294 velocity is nan nan nan (limit is 6000) ERROR: Atom 2295 velocity is nan nan nan (limit is 6000) ERROR: Atom 7126 velocity is nan nan nan (limit is 6000) ERROR: Atom 7127 velocity is nan nan nan (limit is 6000) ERROR: Atom 7128 velocity is nan nan nan (limit is 6000) ERROR: Atom 7354 velocity is nan nan nan (limit is 6000) ERROR: Atom 7355 velocity is nan nan nan (limit is 6000) ERROR: Atom 7356 velocity is nan nan nan (limit is 6000) ERROR: Atom 1363 velocity is nan nan nan (limit is 6000) ERROR: Atom 1364 velocity is nan nan nan (limit is 6000) ERROR: Atom 1365 velocity is nan nan nan (limit is 6000) ERROR: Atom 8305 velocity is nan nan nan (limit is 6000) ERROR: Atom 8306 velocity is nan nan nan (limit is 6000) ERROR: Atom 8307 velocity is nan nan nan (limit is 6000) ERROR: Atom 3430 velocity is nan nan nan (limit is 6000) ERROR: Atom 3431 velocity is nan nan nan (limit is 6000) ERROR: Atom 3432 velocity is nan nan nan (limit is 6000) ERROR: Atom 1576 velocity is nan nan nan (limit is 6000) ERROR: Atom 1577 velocity is nan nan nan (limit is 6000) ERROR: Atom 1578 velocity is nan nan nan (limit is 6000) ERROR: Atom 586 velocity is nan nan nan (limit is 6000) ERROR: Atom 587 velocity is nan nan nan (limit is 6000) ERROR: Atom 588 velocity is nan nan nan (limit is 6000) ERROR: Atom 7039 velocity is nan nan nan (limit is 6000) ERROR: Atom 7040 velocity is nan nan nan (limit is 6000) ERROR: Atom 7041 velocity is nan nan nan (limit is 6000) ERROR: Atom 1714 velocity is nan nan nan (limit is 6000) ERROR: Atom 1715 velocity is nan nan nan (limit is 6000) ERROR: Atom 1716 velocity is nan nan nan (limit is 6000) ERROR: Atom 4117 velocity is nan nan nan (limit is 6000) ERROR: Atom 4118 velocity is nan nan nan (limit is 6000) ERROR: Atom 4119 velocity is nan nan nan (limit is 6000) ERROR: Atom 3448 velocity is nan nan nan (limit is 6000) ERROR: Atom 3449 velocity is nan nan nan (limit is 6000) ERROR: Atom 3450 velocity is nan nan nan (limit is 6000) ERROR: Atom 6643 velocity is nan nan nan (limit is 6000) ERROR: Atom 6644 velocity is nan nan nan (limit is 6000) ERROR: Atom 6645 velocity is nan nan nan (limit is 6000) ERROR: Atom 2914 velocity is nan nan nan (limit is 6000) ERROR: Atom 2915 velocity is nan nan nan (limit is 6000) ERROR: Atom 2916 velocity is nan nan nan (limit is 6000) ERROR: Atom 2248 velocity is nan nan nan (limit is 6000) ERROR: Atom 2249 velocity is nan nan nan (limit is 6000) ERROR: Atom 2250 velocity is nan nan nan (limit is 6000) ERROR: Atom 2665 velocity is nan nan nan (limit is 6000) ERROR: Atom 2666 velocity is nan nan nan (limit is 6000) ERROR: Atom 2667 velocity is nan nan nan (limit is 6000) ERROR: Atom 7558 velocity is nan nan nan (limit is 6000) ERROR: Atom 7559 velocity is nan nan nan (limit is 6000) ERROR: Atom 7560 velocity is nan nan nan (limit is 6000) ERROR: Atom 4471 velocity is nan nan nan (limit is 6000) ERROR: Atom 4472 velocity is nan nan nan (limit is 6000) ERROR: Atom 4473 velocity is nan nan nan (limit is 6000) ERROR: Atom 6598 velocity is nan nan nan (limit is 6000) ERROR: Atom 6599 velocity is nan nan nan (limit is 6000) ERROR: Atom 6600 velocity is nan nan nan (limit is 6000) ERROR: Atom 820 velocity is nan nan nan (limit is 6000) ERROR: Atom 821 velocity is nan nan nan (limit is 6000) ERROR: Atom 822 velocity is nan nan nan (limit is 6000) ERROR: Atom 1651 velocity is nan nan nan (limit is 6000) ERROR: Atom 1652 velocity is nan nan nan (limit is 6000) ERROR: Atom 1653 velocity is nan nan nan (limit is 6000) ERROR: Atom 3979 velocity is nan nan nan (limit is 6000) ERROR: Atom 3980 velocity is nan nan nan (limit is 6000) ERROR: Atom 3981 velocity is nan nan nan (limit is 6000) ERROR: Atom 7501 velocity is nan nan nan (limit is 6000) ERROR: Atom 7502 velocity is nan nan nan (limit is 6000) ERROR: Atom 7503 velocity is nan nan nan (limit is 6000) ERROR: Atom 8686 velocity is nan nan nan (limit is 6000) ERROR: Atom 8687 velocity is nan nan nan (limit is 6000) ERROR: Atom 8688 velocity is nan nan nan (limit is 6000) ERROR: Atom 1393 velocity is nan nan nan (limit is 6000) ERROR: Atom 1394 velocity is nan nan nan (limit is 6000) ERROR: Atom 1395 velocity is nan nan nan (limit is 6000) ERROR: Atom 3373 velocity is nan nan nan (limit is 6000) ERROR: Atom 3374 velocity is nan nan nan (limit is 6000) ERROR: Atom 3375 velocity is nan nan nan (limit is 6000) ERROR: Atom 8095 velocity is nan nan nan (limit is 6000) ERROR: Atom 8096 velocity is nan nan nan (limit is 6000) ERROR: Atom 8097 velocity is nan nan nan (limit is 6000) ERROR: Atom 7570 velocity is nan nan nan (limit is 6000) ERROR: Atom 7571 velocity is nan nan nan (limit is 6000) ERROR: Atom 7572 velocity is nan nan nan (limit is 6000) ERROR: Atom 7480 velocity is nan nan nan (limit is 6000) ERROR: Atom 7481 velocity is nan nan nan (limit is 6000) ERROR: Atom 7482 velocity is nan nan nan (limit is 6000) ERROR: Atom 8626 velocity is nan nan nan (limit is 6000) ERROR: Atom 8627 velocity is nan nan nan (limit is 6000) ERROR: Atom 8628 velocity is nan nan nan (limit is 6000) ERROR: Atom 8698 velocity is nan nan nan (limit is 6000) ERROR: Atom 8699 velocity is nan nan nan (limit is 6000) ERROR: Atom 8700 velocity is nan nan nan (limit is 6000) ERROR: Atom 1174 velocity is nan nan nan (limit is 6000) ERROR: Atom 1175 velocity is nan nan nan (limit is 6000) ERROR: Atom 1176 velocity is nan nan nan (limit is 6000) ERROR: Atom 3502 velocity is nan nan nan (limit is 6000) ERROR: Atom 3503 velocity is nan nan nan (limit is 6000) ERROR: Atom 3504 velocity is nan nan nan (limit is 6000) ERROR: Atom 1921 velocity is nan nan nan (limit is 6000) ERROR: Atom 1922 velocity is nan nan nan (limit is 6000) ERROR: Atom 1923 velocity is nan nan nan (limit is 6000) ERROR: Atom 142 velocity is nan nan nan (limit is 6000) ERROR: Atom 143 velocity is nan nan nan (limit is 6000) ERROR: Atom 144 velocity is nan nan nan (limit is 6000) ERROR: Atom 7555 velocity is nan nan nan (limit is 6000) ERROR: Atom 7556 velocity is nan nan nan (limit is 6000) ERROR: Atom 7557 velocity is nan nan nan (limit is 6000) ERROR: Atom 913 velocity is nan nan nan (limit is 6000) ERROR: Atom 914 velocity is nan nan nan (limit is 6000) ERROR: Atom 915 velocity is nan nan nan (limit is 6000) ERROR: Atom 4057 velocity is nan nan nan (limit is 6000) ERROR: Atom 4058 velocity is nan nan nan (limit is 6000) ERROR: Atom 4059 velocity is nan nan nan (limit is 6000) ERROR: Atom 1387 velocity is nan nan nan (limit is 6000) ERROR: Atom 1388 velocity is nan nan nan (limit is 6000) ERROR: Atom 1389 velocity is nan nan nan (limit is 6000) ERROR: Atom 4291 velocity is nan nan nan (limit is 6000) ERROR: Atom 4292 velocity is nan nan nan (limit is 6000) ERROR: Atom 4293 velocity is nan nan nan (limit is 6000) ERROR: Atom 2875 velocity is nan nan nan (limit is 6000) ERROR: Atom 2876 velocity is nan nan nan (limit is 6000) ERROR: Atom 2877 velocity is nan nan nan (limit is 6000) ERROR: Atom 1531 velocity is nan nan nan (limit is 6000) ERROR: Atom 1532 velocity is nan nan nan (limit is 6000) ERROR: Atom 1533 velocity is nan nan nan (limit is 6000) ERROR: Atom 7642 velocity is nan nan nan (limit is 6000) ERROR: Atom 7643 velocity is nan nan nan (limit is 6000) ERROR: Atom 7644 velocity is nan nan nan (limit is 6000) ERROR: Atom 8830 velocity is nan nan nan (limit is 6000) ERROR: Atom 8831 velocity is nan nan nan (limit is 6000) ERROR: Atom 8832 velocity is nan nan nan (limit is 6000) ERROR: Atom 3331 velocity is nan nan nan (limit is 6000) ERROR: Atom 3332 velocity is nan nan nan (limit is 6000) ERROR: Atom 3333 velocity is nan nan nan (limit is 6000) ERROR: Atom 2155 velocity is nan nan nan (limit is 6000) ERROR: Atom 2156 velocity is nan nan nan (limit is 6000) ERROR: Atom 2157 velocity is nan nan nan (limit is 6000) ERROR: Atom 8671 velocity is nan nan nan (limit is 6000) ERROR: Atom 8672 velocity is nan nan nan (limit is 6000) ERROR: Atom 8673 velocity is nan nan nan (limit is 6000) ERROR: Atom 7588 velocity is nan nan nan (limit is 6000) ERROR: Atom 7589 velocity is nan nan nan (limit is 6000) ERROR: Atom 7590 velocity is nan nan nan (limit is 6000) ERROR: Atom 229 velocity is nan nan nan (limit is 6000) ERROR: Atom 230 velocity is nan nan nan (limit is 6000) ERROR: Atom 231 velocity is nan nan nan (limit is 6000) ERROR: Atom 3133 velocity is nan nan nan (limit is 6000) ERROR: Atom 3134 velocity is nan nan nan (limit is 6000) ERROR: Atom 3135 velocity is nan nan nan (limit is 6000) ERROR: Atom 2758 velocity is nan nan nan (limit is 6000) ERROR: Atom 2759 velocity is nan nan nan (limit is 6000) ERROR: Atom 2760 velocity is nan nan nan (limit is 6000) ERROR: Atom 961 velocity is nan nan nan (limit is 6000) ERROR: Atom 962 velocity is nan nan nan (limit is 6000) ERROR: Atom 963 velocity is nan nan nan (limit is 6000) ERROR: Atom 5872 velocity is nan nan nan (limit is 6000) ERROR: Atom 5873 velocity is nan nan nan (limit is 6000) ERROR: Atom 5874 velocity is nan nan nan (limit is 6000) ERROR: Atom 4444 velocity is nan nan nan (limit is 6000) ERROR: Atom 4445 velocity is nan nan nan (limit is 6000) ERROR: Atom 4446 velocity is nan nan nan (limit is 6000) ERROR: Atom 4006 velocity is nan nan nan (limit is 6000) ERROR: Atom 4007 velocity is nan nan nan (limit is 6000) ERROR: Atom 4008 velocity is nan nan nan (limit is 6000) ERROR: Atom 5197 velocity is nan nan nan (limit is 6000) ERROR: Atom 5198 velocity is nan nan nan (limit is 6000) ERROR: Atom 5199 velocity is nan nan nan (limit is 6000) ERROR: Atom 7819 velocity is nan nan nan (limit is 6000) ERROR: Atom 7820 velocity is nan nan nan (limit is 6000) ERROR: Atom 7821 velocity is nan nan nan (limit is 6000) ERROR: Atom 118 velocity is nan nan nan (limit is 6000) ERROR: Atom 119 velocity is nan nan nan (limit is 6000) ERROR: Atom 120 velocity is nan nan nan (limit is 6000) ERROR: Atom 4747 velocity is nan nan nan (limit is 6000) ERROR: Atom 4748 velocity is nan nan nan (limit is 6000) ERROR: Atom 4749 velocity is nan nan nan (limit is 6000) ERROR: Atom 2437 velocity is nan nan nan (limit is 6000) ERROR: Atom 2438 velocity is nan nan nan (limit is 6000) ERROR: Atom 2439 velocity is nan nan nan (limit is 6000) ERROR: Atom 5836 velocity is nan nan nan (limit is 6000) ERROR: Atom 5837 velocity is nan nan nan (limit is 6000) ERROR: Atom 5838 velocity is nan nan nan (limit is 6000) ERROR: Atom 2872 velocity is nan nan nan (limit is 6000) ERROR: Atom 2873 velocity is nan nan nan (limit is 6000) ERROR: Atom 2874 velocity is nan nan nan (limit is 6000) ERROR: Atom 7768 velocity is nan nan nan (limit is 6000) ERROR: Atom 7769 velocity is nan nan nan (limit is 6000) ERROR: Atom 7770 velocity is nan nan nan (limit is 6000) ERROR: Atom 2530 velocity is nan nan nan (limit is 6000) ERROR: Atom 2531 velocity is nan nan nan (limit is 6000) ERROR: Atom 2532 velocity is nan nan nan (limit is 6000) ERROR: Atom 1693 velocity is nan nan nan (limit is 6000) ERROR: Atom 1694 velocity is nan nan nan (limit is 6000) ERROR: Atom 1695 velocity is nan nan nan (limit is 6000) ERROR: Atom 2479 velocity is nan nan nan (limit is 6000) ERROR: Atom 2480 velocity is nan nan nan (limit is 6000) ERROR: Atom 2481 velocity is nan nan nan (limit is 6000) ERROR: Atom 2203 velocity is nan nan nan (limit is 6000) ERROR: Atom 2204 velocity is nan nan nan (limit is 6000) ERROR: Atom 2205 velocity is nan nan nan (limit is 6000) ERROR: Atom 3415 velocity is nan nan nan (limit is 6000) ERROR: Atom 3416 velocity is nan nan nan (limit is 6000) ERROR: Atom 3417 velocity is nan nan nan (limit is 6000) ERROR: Atom 5143 velocity is nan nan nan (limit is 6000) ERROR: Atom 5144 velocity is nan nan nan (limit is 6000) ERROR: Atom 5145 velocity is nan nan nan (limit is 6000) ERROR: Atom 4945 velocity is nan nan nan (limit is 6000) ERROR: Atom 4946 velocity is nan nan nan (limit is 6000) ERROR: Atom 4947 velocity is nan nan nan (limit is 6000) ERROR: Atom 7447 velocity is nan nan nan (limit is 6000) ERROR: Atom 7448 velocity is nan nan nan (limit is 6000) ERROR: Atom 7449 velocity is nan nan nan (limit is 6000) ERROR: Atom 2512 velocity is nan nan nan (limit is 6000) ERROR: Atom 2513 velocity is nan nan nan (limit is 6000) ERROR: Atom 2514 velocity is nan nan nan (limit is 6000) ERROR: Atom 3334 velocity is nan nan nan (limit is 6000) ERROR: Atom 3335 velocity is nan nan nan (limit is 6000) ERROR: Atom 3336 velocity is nan nan nan (limit is 6000) ERROR: Atom 2527 velocity is nan nan nan (limit is 6000) ERROR: Atom 2528 velocity is nan nan nan (limit is 6000) ERROR: Atom 2529 velocity is nan nan nan (limit is 6000) ERROR: Atom 244 velocity is nan nan nan (limit is 6000) ERROR: Atom 245 velocity is nan nan nan (limit is 6000) ERROR: Atom 246 velocity is nan nan nan (limit is 6000) ERROR: Atom 5662 velocity is nan nan nan (limit is 6000) ERROR: Atom 5663 velocity is nan nan nan (limit is 6000) ERROR: Atom 5664 velocity is nan nan nan (limit is 6000) ERROR: Atom 1603 velocity is nan nan nan (limit is 6000) ERROR: Atom 1604 velocity is nan nan nan (limit is 6000) ERROR: Atom 1605 velocity is nan nan nan (limit is 6000) ERROR: Atom 1816 velocity is nan nan nan (limit is 6000) ERROR: Atom 1817 velocity is nan nan nan (limit is 6000) ERROR: Atom 1818 velocity is nan nan nan (limit is 6000) ERROR: Atom 6346 velocity is nan nan nan (limit is 6000) ERROR: Atom 6347 velocity is nan nan nan (limit is 6000) ERROR: Atom 6348 velocity is nan nan nan (limit is 6000) ERROR: Atom 8704 velocity is nan nan nan (limit is 6000) ERROR: Atom 8705 velocity is nan nan nan (limit is 6000) ERROR: Atom 8706 velocity is nan nan nan (limit is 6000) ERROR: Atom 706 velocity is nan nan nan (limit is 6000) ERROR: Atom 707 velocity is nan nan nan (limit is 6000) ERROR: Atom 708 velocity is nan nan nan (limit is 6000) ERROR: Atom 5632 velocity is nan nan nan (limit is 6000) ERROR: Atom 5633 velocity is nan nan nan (limit is 6000) ERROR: Atom 5634 velocity is nan nan nan (limit is 6000) ERROR: Atom 2053 velocity is nan nan nan (limit is 6000) ERROR: Atom 2054 velocity is nan nan nan (limit is 6000) ERROR: Atom 2055 velocity is nan nan nan (limit is 6000) ERROR: Atom 1549 velocity is nan nan nan (limit is 6000) ERROR: Atom 1550 velocity is nan nan nan (limit is 6000) ERROR: Atom 1551 velocity is nan nan nan (limit is 6000) ERROR: Atom 2110 velocity is nan nan nan (limit is 6000) ERROR: Atom 2111 velocity is nan nan nan (limit is 6000) ERROR: Atom 2112 velocity is nan nan nan (limit is 6000) ERROR: Atom 2329 velocity is nan nan nan (limit is 6000) ERROR: Atom 2330 velocity is nan nan nan (limit is 6000) ERROR: Atom 2331 velocity is nan nan nan (limit is 6000) ERROR: Atom 4315 velocity is nan nan nan (limit is 6000) ERROR: Atom 4316 velocity is nan nan nan (limit is 6000) ERROR: Atom 4317 velocity is nan nan nan (limit is 6000) ERROR: Atom 1480 velocity is nan nan nan (limit is 6000) ERROR: Atom 1481 velocity is nan nan nan (limit is 6000) ERROR: Atom 1482 velocity is nan nan nan (limit is 6000) ERROR: Atom 322 velocity is nan nan nan (limit is 6000) ERROR: Atom 323 velocity is nan nan nan (limit is 6000) ERROR: Atom 324 velocity is nan nan nan (limit is 6000) ERROR: Atom 8353 velocity is nan nan nan (limit is 6000) ERROR: Atom 8354 velocity is nan nan nan (limit is 6000) ERROR: Atom 8355 velocity is nan nan nan (limit is 6000) ERROR: Atom 6436 velocity is nan nan nan (limit is 6000) ERROR: Atom 6437 velocity is nan nan nan (limit is 6000) ERROR: Atom 6438 velocity is nan nan nan (limit is 6000) ERROR: Atom 5965 velocity is nan nan nan (limit is 6000) ERROR: Atom 5966 velocity is nan nan nan (limit is 6000) ERROR: Atom 5967 velocity is nan nan nan (limit is 6000) ERROR: Atom 5938 velocity is nan nan nan (limit is 6000) ERROR: Atom 5939 velocity is nan nan nan (limit is 6000) ERROR: Atom 5940 velocity is nan nan nan (limit is 6000) ERROR: Atom 814 velocity is nan nan nan (limit is 6000) ERROR: Atom 815 velocity is nan nan nan (limit is 6000) ERROR: Atom 816 velocity is nan nan nan (limit is 6000) ERROR: Atom 2089 velocity is nan nan nan (limit is 6000) ERROR: Atom 2090 velocity is nan nan nan (limit is 6000) ERROR: Atom 2091 velocity is nan nan nan (limit is 6000) ERROR: Atom 7015 velocity is nan nan nan (limit is 6000) ERROR: Atom 7016 velocity is nan nan nan (limit is 6000) ERROR: Atom 7017 velocity is nan nan nan (limit is 6000) ERROR: Atom 7594 velocity is nan nan nan (limit is 6000) ERROR: Atom 7595 velocity is nan nan nan (limit is 6000) ERROR: Atom 7596 velocity is nan nan nan (limit is 6000) ERROR: Atom 1072 velocity is nan nan nan (limit is 6000) ERROR: Atom 1073 velocity is nan nan nan (limit is 6000) ERROR: Atom 1074 velocity is nan nan nan (limit is 6000) ERROR: Atom 3166 velocity is nan nan nan (limit is 6000) ERROR: Atom 3167 velocity is nan nan nan (limit is 6000) ERROR: Atom 3168 velocity is nan nan nan (limit is 6000) ERROR: Atom 5905 velocity is nan nan nan (limit is 6000) ERROR: Atom 5906 velocity is nan nan nan (limit is 6000) ERROR: Atom 5907 velocity is nan nan nan (limit is 6000) ERROR: Atom 370 velocity is nan nan nan (limit is 6000) ERROR: Atom 371 velocity is nan nan nan (limit is 6000) ERROR: Atom 372 velocity is nan nan nan (limit is 6000) ERROR: Atom 6751 velocity is nan nan nan (limit is 6000) ERROR: Atom 6752 velocity is nan nan nan (limit is 6000) ERROR: Atom 6753 velocity is nan nan nan (limit is 6000) ERROR: Atom 4255 velocity is nan nan nan (limit is 6000) ERROR: Atom 4256 velocity is nan nan nan (limit is 6000) ERROR: Atom 4257 velocity is nan nan nan (limit is 6000) ERROR: Atom 4390 velocity is nan nan nan (limit is 6000) ERROR: Atom 4391 velocity is nan nan nan (limit is 6000) ERROR: Atom 4392 velocity is nan nan nan (limit is 6000) ERROR: Atom 7291 velocity is nan nan nan (limit is 6000) ERROR: Atom 7292 velocity is nan nan nan (limit is 6000) ERROR: Atom 7293 velocity is nan nan nan (limit is 6000) ERROR: Atom 1732 velocity is nan nan nan (limit is 6000) ERROR: Atom 1733 velocity is nan nan nan (limit is 6000) ERROR: Atom 1734 velocity is nan nan nan (limit is 6000) ERROR: Atom 6745 velocity is nan nan nan (limit is 6000) ERROR: Atom 6746 velocity is nan nan nan (limit is 6000) ERROR: Atom 6747 velocity is nan nan nan (limit is 6000) ERROR: Atom 2698 velocity is nan nan nan (limit is 6000) ERROR: Atom 2699 velocity is nan nan nan (limit is 6000) ERROR: Atom 2700 velocity is nan nan nan (limit is 6000) ERROR: Atom 424 velocity is nan nan nan (limit is 6000) ERROR: Atom 425 velocity is nan nan nan (limit is 6000) ERROR: Atom 426 velocity is nan nan nan (limit is 6000) ERROR: Atom 8794 velocity is nan nan nan (limit is 6000) ERROR: Atom 8795 velocity is nan nan nan (limit is 6000) ERROR: Atom 8796 velocity is nan nan nan (limit is 6000) ERROR: Atom 4981 velocity is nan nan nan (limit is 6000) ERROR: Atom 4982 velocity is nan nan nan (limit is 6000) ERROR: Atom 4983 velocity is nan nan nan (limit is 6000) ERROR: Atom 4216 velocity is nan nan nan (limit is 6000) ERROR: Atom 4217 velocity is nan nan nan (limit is 6000) ERROR: Atom 4218 velocity is nan nan nan (limit is 6000) ERROR: Atom 3832 velocity is nan nan nan (limit is 6000) ERROR: Atom 3833 velocity is nan nan nan (limit is 6000) ERROR: Atom 3834 velocity is nan nan nan (limit is 6000) ERROR: Atom 6844 velocity is nan nan nan (limit is 6000) ERROR: Atom 6845 velocity is nan nan nan (limit is 6000) ERROR: Atom 6846 velocity is nan nan nan (limit is 6000) ERROR: Atom 1918 velocity is nan nan nan (limit is 6000) ERROR: Atom 1919 velocity is nan nan nan (limit is 6000) ERROR: Atom 1920 velocity is nan nan nan (limit is 6000) ERROR: Atom 265 velocity is nan nan nan (limit is 6000) ERROR: Atom 266 velocity is nan nan nan (limit is 6000) ERROR: Atom 267 velocity is nan nan nan (limit is 6000) ERROR: Atom 5941 velocity is nan nan nan (limit is 6000) ERROR: Atom 5942 velocity is nan nan nan (limit is 6000) ERROR: Atom 5943 velocity is nan nan nan (limit is 6000) ERROR: Atom 3673 velocity is nan nan nan (limit is 6000) ERROR: Atom 3674 velocity is nan nan nan (limit is 6000) ERROR: Atom 3675 velocity is nan nan nan (limit is 6000) ERROR: Atom 5983 velocity is nan nan nan (limit is 6000) ERROR: Atom 5984 velocity is nan nan nan (limit is 6000) ERROR: Atom 5985 velocity is nan nan nan (limit is 6000) ERROR: Atom 2071 velocity is nan nan nan (limit is 6000) ERROR: Atom 2072 velocity is nan nan nan (limit is 6000) ERROR: Atom 2073 velocity is nan nan nan (limit is 6000) ERROR: Atom 5131 velocity is nan nan nan (limit is 6000) ERROR: Atom 5132 velocity is nan nan nan (limit is 6000) ERROR: Atom 5133 velocity is nan nan nan (limit is 6000) ERROR: Atom 4252 velocity is nan nan nan (limit is 6000) ERROR: Atom 4253 velocity is nan nan nan (limit is 6000) ERROR: Atom 4254 velocity is nan nan nan (limit is 6000) ERROR: Atom 2461 velocity is nan nan nan (limit is 6000) ERROR: Atom 2462 velocity is nan nan nan (limit is 6000) ERROR: Atom 2463 velocity is nan nan nan (limit is 6000) ERROR: Atom 4825 velocity is nan nan nan (limit is 6000) ERROR: Atom 4826 velocity is nan nan nan (limit is 6000) ERROR: Atom 4827 velocity is nan nan nan (limit is 6000) ERROR: Atom 3643 velocity is nan nan nan (limit is 6000) ERROR: Atom 3644 velocity is nan nan nan (limit is 6000) ERROR: Atom 3645 velocity is nan nan nan (limit is 6000) ERROR: Atom 3691 velocity is nan nan nan (limit is 6000) ERROR: Atom 3692 velocity is nan nan nan (limit is 6000) ERROR: Atom 3693 velocity is nan nan nan (limit is 6000) ERROR: Atom 1849 velocity is nan nan nan (limit is 6000) ERROR: Atom 1850 velocity is nan nan nan (limit is 6000) ERROR: Atom 1851 velocity is nan nan nan (limit is 6000) ERROR: Atom 3037 velocity is nan nan nan (limit is 6000) ERROR: Atom 3038 velocity is nan nan nan (limit is 6000) ERROR: Atom 3039 velocity is nan nan nan (limit is 6000) ERROR: Atom 328 velocity is nan nan nan (limit is 6000) ERROR: Atom 329 velocity is nan nan nan (limit is 6000) ERROR: Atom 330 velocity is nan nan nan (limit is 6000) ERROR: Atom 472 velocity is nan nan nan (limit is 6000) ERROR: Atom 473 velocity is nan nan nan (limit is 6000) ERROR: Atom 474 velocity is nan nan nan (limit is 6000) ERROR: Atom 7084 velocity is nan nan nan (limit is 6000) ERROR: Atom 7085 velocity is nan nan nan (limit is 6000) ERROR: Atom 7086 velocity is nan nan nan (limit is 6000) ERROR: Atom 5500 velocity is nan nan nan (limit is 6000) ERROR: Atom 5501 velocity is nan nan nan (limit is 6000) ERROR: Atom 5502 velocity is nan nan nan (limit is 6000) ERROR: Atom 5785 velocity is nan nan nan (limit is 6000) ERROR: Atom 5786 velocity is nan nan nan (limit is 6000) ERROR: Atom 5787 velocity is nan nan nan (limit is 6000) ERROR: Atom 4657 velocity is nan nan nan (limit is 6000) ERROR: Atom 4658 velocity is nan nan nan (limit is 6000) ERROR: Atom 4659 velocity is nan nan nan (limit is 6000) ERROR: Atom 106 velocity is nan nan nan (limit is 6000) ERROR: Atom 107 velocity is nan nan nan (limit is 6000) ERROR: Atom 108 velocity is nan nan nan (limit is 6000) ERROR: Atom 4495 velocity is nan nan nan (limit is 6000) ERROR: Atom 4496 velocity is nan nan nan (limit is 6000) ERROR: Atom 4497 velocity is nan nan nan (limit is 6000) ERROR: Atom 3871 velocity is nan nan nan (limit is 6000) ERROR: Atom 3872 velocity is nan nan nan (limit is 6000) ERROR: Atom 3873 velocity is nan nan nan (limit is 6000) ERROR: Atom 2134 velocity is nan nan nan (limit is 6000) ERROR: Atom 2135 velocity is nan nan nan (limit is 6000) ERROR: Atom 2136 velocity is nan nan nan (limit is 6000) ERROR: Atom 4891 velocity is nan nan nan (limit is 6000) ERROR: Atom 4892 velocity is nan nan nan (limit is 6000) ERROR: Atom 4893 velocity is nan nan nan (limit is 6000) ERROR: Atom 1183 velocity is nan nan nan (limit is 6000) ERROR: Atom 1184 velocity is nan nan nan (limit is 6000) ERROR: Atom 1185 velocity is nan nan nan (limit is 6000) ERROR: Atom 7468 velocity is nan nan nan (limit is 6000) ERROR: Atom 7469 velocity is nan nan nan (limit is 6000) ERROR: Atom 7470 velocity is nan nan nan (limit is 6000) ERROR: Atom 151 velocity is nan nan nan (limit is 6000) ERROR: Atom 152 velocity is nan nan nan (limit is 6000) ERROR: Atom 153 velocity is nan nan nan (limit is 6000) ERROR: Atom 8347 velocity is nan nan nan (limit is 6000) ERROR: Atom 8348 velocity is nan nan nan (limit is 6000) ERROR: Atom 8349 velocity is nan nan nan (limit is 6000) ERROR: Atom 625 velocity is nan nan nan (limit is 6000) ERROR: Atom 626 velocity is nan nan nan (limit is 6000) ERROR: Atom 627 velocity is nan nan nan (limit is 6000) ERROR: Atom 2551 velocity is nan nan nan (limit is 6000) ERROR: Atom 2552 velocity is nan nan nan (limit is 6000) ERROR: Atom 2553 velocity is nan nan nan (limit is 6000) ERROR: Atom 4159 velocity is nan nan nan (limit is 6000) ERROR: Atom 4160 velocity is nan nan nan (limit is 6000) ERROR: Atom 4161 velocity is nan nan nan (limit is 6000) ERROR: Atom 1969 velocity is nan nan nan (limit is 6000) ERROR: Atom 1970 velocity is nan nan nan (limit is 6000) ERROR: Atom 1971 velocity is nan nan nan (limit is 6000) ERROR: Atom 5935 velocity is nan nan nan (limit is 6000) ERROR: Atom 5936 velocity is nan nan nan (limit is 6000) ERROR: Atom 5937 velocity is nan nan nan (limit is 6000) ERROR: Atom 6625 velocity is nan nan nan (limit is 6000) ERROR: Atom 6626 velocity is nan nan nan (limit is 6000) ERROR: Atom 6627 velocity is nan nan nan (limit is 6000) ERROR: Atom 1885 velocity is nan nan nan (limit is 6000) ERROR: Atom 1886 velocity is nan nan nan (limit is 6000) ERROR: Atom 1887 velocity is nan nan nan (limit is 6000) ERROR: Atom 8776 velocity is nan nan nan (limit is 6000) ERROR: Atom 8777 velocity is nan nan nan (limit is 6000) ERROR: Atom 8778 velocity is nan nan nan (limit is 6000) ERROR: Atom 4285 velocity is nan nan nan (limit is 6000) ERROR: Atom 4286 velocity is nan nan nan (limit is 6000) ERROR: Atom 4287 velocity is nan nan nan (limit is 6000) ERROR: Atom 8035 velocity is nan nan nan (limit is 6000) ERROR: Atom 8036 velocity is nan nan nan (limit is 6000) ERROR: Atom 8037 velocity is nan nan nan (limit is 6000) ERROR: Atom 5248 velocity is nan nan nan (limit is 6000) ERROR: Atom 5249 velocity is nan nan nan (limit is 6000) ERROR: Atom 5250 velocity is nan nan nan (limit is 6000) ERROR: Atom 7471 velocity is nan nan nan (limit is 6000) ERROR: Atom 7472 velocity is nan nan nan (limit is 6000) ERROR: Atom 7473 velocity is nan nan nan (limit is 6000) ERROR: Atom 2482 velocity is nan nan nan (limit is 6000) ERROR: Atom 2483 velocity is nan nan nan (limit is 6000) ERROR: Atom 2484 velocity is nan nan nan (limit is 6000) ERROR: Atom 79 velocity is nan nan nan (limit is 6000) ERROR: Atom 80 velocity is nan nan nan (limit is 6000) ERROR: Atom 81 velocity is nan nan nan (limit is 6000) ERROR: Atom 5137 velocity is nan nan nan (limit is 6000) ERROR: Atom 5138 velocity is nan nan nan (limit is 6000) ERROR: Atom 5139 velocity is nan nan nan (limit is 6000) ERROR: Atom 4183 velocity is nan nan nan (limit is 6000) ERROR: Atom 4184 velocity is nan nan nan (limit is 6000) ERROR: Atom 4185 velocity is nan nan nan (limit is 6000) ERROR: Atom 1912 velocity is nan nan nan (limit is 6000) ERROR: Atom 1913 velocity is nan nan nan (limit is 6000) ERROR: Atom 1914 velocity is nan nan nan (limit is 6000) ERROR: Atom 5182 velocity is nan nan nan (limit is 6000) ERROR: Atom 5183 velocity is nan nan nan (limit is 6000) ERROR: Atom 5184 velocity is nan nan nan (limit is 6000) ERROR: Atom 4009 velocity is nan nan nan (limit is 6000) ERROR: Atom 4010 velocity is nan nan nan (limit is 6000) ERROR: Atom 4011 velocity is nan nan nan (limit is 6000) ERROR: Atom 8767 velocity is nan nan nan (limit is 6000) ERROR: Atom 8768 velocity is nan nan nan (limit is 6000) ERROR: Atom 8769 velocity is nan nan nan (limit is 6000) ERROR: Atom 6382 velocity is nan nan nan (limit is 6000) ERROR: Atom 6383 velocity is nan nan nan (limit is 6000) ERROR: Atom 6384 velocity is nan nan nan (limit is 6000) ERROR: Atom 1345 velocity is nan nan nan (limit is 6000) ERROR: Atom 1346 velocity is nan nan nan (limit is 6000) ERROR: Atom 1347 velocity is nan nan nan (limit is 6000) ERROR: Atom 8164 velocity is nan nan nan (limit is 6000) ERROR: Atom 8165 velocity is nan nan nan (limit is 6000) ERROR: Atom 8166 velocity is nan nan nan (limit is 6000) ERROR: Atom 5482 velocity is nan nan nan (limit is 6000) ERROR: Atom 5483 velocity is nan nan nan (limit is 6000) ERROR: Atom 5484 velocity is nan nan nan (limit is 6000) ERROR: Atom 4681 velocity is nan nan nan (limit is 6000) ERROR: Atom 4682 velocity is nan nan nan (limit is 6000) ERROR: Atom 4683 velocity is nan nan nan (limit is 6000) ERROR: Atom 3058 velocity is nan nan nan (limit is 6000) ERROR: Atom 3059 velocity is nan nan nan (limit is 6000) ERROR: Atom 3060 velocity is nan nan nan (limit is 6000) ERROR: Atom 2002 velocity is nan nan nan (limit is 6000) ERROR: Atom 2003 velocity is nan nan nan (limit is 6000) ERROR: Atom 2004 velocity is nan nan nan (limit is 6000) ERROR: Atom 3775 velocity is nan nan nan (limit is 6000) ERROR: Atom 3776 velocity is nan nan nan (limit is 6000) ERROR: Atom 3777 velocity is nan nan nan (limit is 6000) ERROR: Atom 6970 velocity is nan nan nan (limit is 6000) ERROR: Atom 6971 velocity is nan nan nan (limit is 6000) ERROR: Atom 6972 velocity is nan nan nan (limit is 6000) ERROR: Atom 634 velocity is nan nan nan (limit is 6000) ERROR: Atom 635 velocity is nan nan nan (limit is 6000) ERROR: Atom 636 velocity is nan nan nan (limit is 6000) ERROR: Atom 1024 velocity is nan nan nan (limit is 6000) ERROR: Atom 1025 velocity is nan nan nan (limit is 6000) ERROR: Atom 1026 velocity is nan nan nan (limit is 6000) ERROR: Atom 8836 velocity is nan nan nan (limit is 6000) ERROR: Atom 8837 velocity is nan nan nan (limit is 6000) ERROR: Atom 8838 velocity is nan nan nan (limit is 6000) ERROR: Atom 4060 velocity is nan nan nan (limit is 6000) ERROR: Atom 4061 velocity is nan nan nan (limit is 6000) ERROR: Atom 4062 velocity is nan nan nan (limit is 6000) ERROR: Atom 37 velocity is nan nan nan (limit is 6000) ERROR: Atom 38 velocity is nan nan nan (limit is 6000) ERROR: Atom 39 velocity is nan nan nan (limit is 6000) ERROR: Atom 2152 velocity is nan nan nan (limit is 6000) ERROR: Atom 2153 velocity is nan nan nan (limit is 6000) ERROR: Atom 2154 velocity is nan nan nan (limit is 6000) ERROR: Atom 6397 velocity is nan nan nan (limit is 6000) ERROR: Atom 6398 velocity is nan nan nan (limit is 6000) ERROR: Atom 6399 velocity is nan nan nan (limit is 6000) ERROR: Atom 8590 velocity is nan nan nan (limit is 6000) ERROR: Atom 8591 velocity is nan nan nan (limit is 6000) ERROR: Atom 8592 velocity is nan nan nan (limit is 6000) ERROR: Atom 5056 velocity is nan nan nan (limit is 6000) ERROR: Atom 5057 velocity is nan nan nan (limit is 6000) ERROR: Atom 5058 velocity is nan nan nan (limit is 6000) ERROR: Atom 7609 velocity is nan nan nan (limit is 6000) ERROR: Atom 7610 velocity is nan nan nan (limit is 6000) ERROR: Atom 7611 velocity is nan nan nan (limit is 6000) ERROR: Atom 6799 velocity is nan nan nan (limit is 6000) ERROR: Atom 6800 velocity is nan nan nan (limit is 6000) ERROR: Atom 6801 velocity is nan nan nan (limit is 6000) ERROR: Atom 1639 velocity is nan nan nan (limit is 6000) ERROR: Atom 1640 velocity is nan nan nan (limit is 6000) ERROR: Atom 1641 velocity is nan nan nan (limit is 6000) ERROR: Atom 5587 velocity is nan nan nan (limit is 6000) ERROR: Atom 5588 velocity is nan nan nan (limit is 6000) ERROR: Atom 5589 velocity is nan nan nan (limit is 6000) ERROR: Atom 3325 velocity is nan nan nan (limit is 6000) ERROR: Atom 3326 velocity is nan nan nan (limit is 6000) ERROR: Atom 3327 velocity is nan nan nan (limit is 6000) ERROR: Atom 6637 velocity is nan nan nan (limit is 6000) ERROR: Atom 6638 velocity is nan nan nan (limit is 6000) ERROR: Atom 6639 velocity is nan nan nan (limit is 6000) ERROR: Atom 5590 velocity is nan nan nan (limit is 6000) ERROR: Atom 5591 velocity is nan nan nan (limit is 6000) ERROR: Atom 5592 velocity is nan nan nan (limit is 6000) ERROR: Atom 3703 velocity is nan nan nan (limit is 6000) ERROR: Atom 3704 velocity is nan nan nan (limit is 6000) ERROR: Atom 3705 velocity is nan nan nan (limit is 6000) ERROR: Atom 8914 velocity is nan nan nan (limit is 6000) ERROR: Atom 8915 velocity is nan nan nan (limit is 6000) ERROR: Atom 8916 velocity is nan nan nan (limit is 6000) ERROR: Atom 7381 velocity is nan nan nan (limit is 6000) ERROR: Atom 7382 velocity is nan nan nan (limit is 6000) ERROR: Atom 7383 velocity is nan nan nan (limit is 6000) ERROR: Atom 2374 velocity is nan nan nan (limit is 6000) ERROR: Atom 2375 velocity is nan nan nan (limit is 6000) ERROR: Atom 2376 velocity is nan nan nan (limit is 6000) ERROR: Atom 1063 velocity is nan nan nan (limit is 6000) ERROR: Atom 1064 velocity is nan nan nan (limit is 6000) ERROR: Atom 1065 velocity is nan nan nan (limit is 6000) ERROR: Atom 7654 velocity is nan nan nan (limit is 6000) ERROR: Atom 7655 velocity is nan nan nan (limit is 6000) ERROR: Atom 7656 velocity is nan nan nan (limit is 6000) ERROR: Atom 4228 velocity is nan nan nan (limit is 6000) ERROR: Atom 4229 velocity is nan nan nan (limit is 6000) ERROR: Atom 4230 velocity is nan nan nan (limit is 6000) ERROR: Atom 6163 velocity is nan nan nan (limit is 6000) ERROR: Atom 6164 velocity is nan nan nan (limit is 6000) ERROR: Atom 6165 velocity is nan nan nan (limit is 6000) ERROR: Atom 358 velocity is nan nan nan (limit is 6000) ERROR: Atom 359 velocity is nan nan nan (limit is 6000) ERROR: Atom 360 velocity is nan nan nan (limit is 6000) ERROR: Atom 8482 velocity is nan nan nan (limit is 6000) ERROR: Atom 8483 velocity is nan nan nan (limit is 6000) ERROR: Atom 8484 velocity is nan nan nan (limit is 6000) ERROR: Atom 2302 velocity is nan nan nan (limit is 6000) ERROR: Atom 2303 velocity is nan nan nan (limit is 6000) ERROR: Atom 2304 velocity is nan nan nan (limit is 6000) ERROR: Atom 5065 velocity is nan nan nan (limit is 6000) ERROR: Atom 5066 velocity is nan nan nan (limit is 6000) ERROR: Atom 5067 velocity is nan nan nan (limit is 6000) ERROR: Atom 3838 velocity is nan nan nan (limit is 6000) ERROR: Atom 3839 velocity is nan nan nan (limit is 6000) ERROR: Atom 3840 velocity is nan nan nan (limit is 6000) ERROR: Atom 2896 velocity is nan nan nan (limit is 6000) ERROR: Atom 2897 velocity is nan nan nan (limit is 6000) ERROR: Atom 2898 velocity is nan nan nan (limit is 6000) ERROR: Atom 7750 velocity is nan nan nan (limit is 6000) ERROR: Atom 7751 velocity is nan nan nan (limit is 6000) ERROR: Atom 7752 velocity is nan nan nan (limit is 6000) ERROR: Atom 733 velocity is nan nan nan (limit is 6000) ERROR: Atom 734 velocity is nan nan nan (limit is 6000) ERROR: Atom 735 velocity is nan nan nan (limit is 6000) ERROR: Atom 2269 velocity is nan nan nan (limit is 6000) ERROR: Atom 2270 velocity is nan nan nan (limit is 6000) ERROR: Atom 2271 velocity is nan nan nan (limit is 6000) ERROR: Atom 313 velocity is nan nan nan (limit is 6000) ERROR: Atom 314 velocity is nan nan nan (limit is 6000) ERROR: Atom 315 velocity is nan nan nan (limit is 6000) ERROR: Atom 1621 velocity is nan nan nan (limit is 6000) ERROR: Atom 1622 velocity is nan nan nan (limit is 6000) ERROR: Atom 1623 velocity is nan nan nan (limit is 6000) ERROR: Atom 3787 velocity is nan nan nan (limit is 6000) ERROR: Atom 3788 velocity is nan nan nan (limit is 6000) ERROR: Atom 3789 velocity is nan nan nan (limit is 6000) ERROR: Atom 637 velocity is nan nan nan (limit is 6000) ERROR: Atom 638 velocity is nan nan nan (limit is 6000) ERROR: Atom 639 velocity is nan nan nan (limit is 6000) ERROR: Atom 9233 velocity is nan nan nan (limit is 6000) ERROR: Atom 9234 velocity is nan nan nan (limit is 6000) ERROR: Atom 9235 velocity is nan nan nan (limit is 6000) ERROR: Atom 6583 velocity is nan nan nan (limit is 6000) ERROR: Atom 6584 velocity is nan nan nan (limit is 6000) ERROR: Atom 6585 velocity is nan nan nan (limit is 6000) ERROR: Atom 5419 velocity is nan nan nan (limit is 6000) ERROR: Atom 5420 velocity is nan nan nan (limit is 6000) ERROR: Atom 5421 velocity is nan nan nan (limit is 6000) ERROR: Atom 2011 velocity is nan nan nan (limit is 6000) ERROR: Atom 2012 velocity is nan nan nan (limit is 6000) ERROR: Atom 2013 velocity is nan nan nan (limit is 6000) ERROR: Atom 8410 velocity is nan nan nan (limit is 6000) ERROR: Atom 8411 velocity is nan nan nan (limit is 6000) ERROR: Atom 8412 velocity is nan nan nan (limit is 6000) ERROR: Atom 2047 velocity is nan nan nan (limit is 6000) ERROR: Atom 2048 velocity is nan nan nan (limit is 6000) ERROR: Atom 2049 velocity is nan nan nan (limit is 6000) ERROR: Atom 67 velocity is nan nan nan (limit is 6000) ERROR: Atom 68 velocity is nan nan nan (limit is 6000) ERROR: Atom 69 velocity is nan nan nan (limit is 6000) ERROR: Atom 9236 velocity is nan nan nan (limit is 6000) ERROR: Atom 9237 velocity is nan nan nan (limit is 6000) ERROR: Atom 2188 velocity is nan nan nan (limit is 6000) ERROR: Atom 2189 velocity is nan nan nan (limit is 6000) ERROR: Atom 2190 velocity is nan nan nan (limit is 6000) ERROR: Atom 3463 velocity is nan nan nan (limit is 6000) ERROR: Atom 3464 velocity is nan nan nan (limit is 6000) ERROR: Atom 3465 velocity is nan nan nan (limit is 6000) ERROR: Atom 28 velocity is nan nan nan (limit is 6000) ERROR: Atom 29 velocity is nan nan nan (limit is 6000) ERROR: Atom 30 velocity is nan nan nan (limit is 6000) ERROR: Atom 793 velocity is nan nan nan (limit is 6000) ERROR: Atom 794 velocity is nan nan nan (limit is 6000) ERROR: Atom 795 velocity is nan nan nan (limit is 6000) ERROR: Atom 4282 velocity is nan nan nan (limit is 6000) ERROR: Atom 4283 velocity is nan nan nan (limit is 6000) ERROR: Atom 4284 velocity is nan nan nan (limit is 6000) ERROR: Atom 622 velocity is nan nan nan (limit is 6000) ERROR: Atom 623 velocity is nan nan nan (limit is 6000) ERROR: Atom 624 velocity is nan nan nan (limit is 6000) ERROR: Atom 4108 velocity is nan nan nan (limit is 6000) ERROR: Atom 4109 velocity is nan nan nan (limit is 6000) ERROR: Atom 4110 velocity is nan nan nan (limit is 6000) ERROR: Atom 4114 velocity is nan nan nan (limit is 6000) ERROR: Atom 4115 velocity is nan nan nan (limit is 6000) ERROR: Atom 4116 velocity is nan nan nan (limit is 6000) ERROR: Atom 8263 velocity is nan nan nan (limit is 6000) ERROR: Atom 8264 velocity is nan nan nan (limit is 6000) ERROR: Atom 8265 velocity is nan nan nan (limit is 6000) ERROR: Atom 1618 velocity is nan nan nan (limit is 6000) ERROR: Atom 1619 velocity is nan nan nan (limit is 6000) ERROR: Atom 1620 velocity is nan nan nan (limit is 6000) ERROR: Atom 8653 velocity is nan nan nan (limit is 6000) ERROR: Atom 8654 velocity is nan nan nan (limit is 6000) ERROR: Atom 8655 velocity is nan nan nan (limit is 6000) ERROR: Atom 1171 velocity is nan nan nan (limit is 6000) ERROR: Atom 1172 velocity is nan nan nan (limit is 6000) ERROR: Atom 1173 velocity is nan nan nan (limit is 6000) ERROR: Atom 5407 velocity is nan nan nan (limit is 6000) ERROR: Atom 5408 velocity is nan nan nan (limit is 6000) ERROR: Atom 5409 velocity is nan nan nan (limit is 6000) ERROR: Atom 8707 velocity is nan nan nan (limit is 6000) ERROR: Atom 8708 velocity is nan nan nan (limit is 6000) ERROR: Atom 8709 velocity is nan nan nan (limit is 6000) ERROR: Atom 8401 velocity is nan nan nan (limit is 6000) ERROR: Atom 8402 velocity is nan nan nan (limit is 6000) ERROR: Atom 8403 velocity is nan nan nan (limit is 6000) ERROR: Atom 886 velocity is nan nan nan (limit is 6000) ERROR: Atom 887 velocity is nan nan nan (limit is 6000) ERROR: Atom 888 velocity is nan nan nan (limit is 6000) ERROR: Atom 499 velocity is nan nan nan (limit is 6000) ERROR: Atom 500 velocity is nan nan nan (limit is 6000) ERROR: Atom 501 velocity is nan nan nan (limit is 6000) ERROR: Atom 8464 velocity is nan nan nan (limit is 6000) ERROR: Atom 8465 velocity is nan nan nan (limit is 6000) ERROR: Atom 8466 velocity is nan nan nan (limit is 6000) ERROR: Atom 6418 velocity is nan nan nan (limit is 6000) ERROR: Atom 6419 velocity is nan nan nan (limit is 6000) ERROR: Atom 6420 velocity is nan nan nan (limit is 6000) ERROR: Atom 1057 velocity is nan nan nan (limit is 6000) ERROR: Atom 1058 velocity is nan nan nan (limit is 6000) ERROR: Atom 1059 velocity is nan nan nan (limit is 6000) ERROR: Atom 2173 velocity is nan nan nan (limit is 6000) ERROR: Atom 2174 velocity is nan nan nan (limit is 6000) ERROR: Atom 2175 velocity is nan nan nan (limit is 6000) ERROR: Atom 790 velocity is nan nan nan (limit is 6000) ERROR: Atom 791 velocity is nan nan nan (limit is 6000) ERROR: Atom 792 velocity is nan nan nan (limit is 6000) ERROR: Atom 8338 velocity is nan nan nan (limit is 6000) ERROR: Atom 8339 velocity is nan nan nan (limit is 6000) ERROR: Atom 8340 velocity is nan nan nan (limit is 6000) ERROR: Atom 7033 velocity is nan nan nan (limit is 6000) ERROR: Atom 7034 velocity is nan nan nan (limit is 6000) ERROR: Atom 7035 velocity is nan nan nan (limit is 6000) ERROR: Atom 2125 velocity is nan nan nan (limit is 6000) ERROR: Atom 2126 velocity is nan nan nan (limit is 6000) ERROR: Atom 2127 velocity is nan nan nan (limit is 6000) ERROR: Atom 1609 velocity is nan nan nan (limit is 6000) ERROR: Atom 1610 velocity is nan nan nan (limit is 6000) ERROR: Atom 1611 velocity is nan nan nan (limit is 6000) ERROR: Atom 4234 velocity is nan nan nan (limit is 6000) ERROR: Atom 4235 velocity is nan nan nan (limit is 6000) ERROR: Atom 4236 velocity is nan nan nan (limit is 6000) ERROR: Atom 8344 velocity is nan nan nan (limit is 6000) ERROR: Atom 8345 velocity is nan nan nan (limit is 6000) ERROR: Atom 8346 velocity is nan nan nan (limit is 6000) ERROR: Atom 4519 velocity is nan nan nan (limit is 6000) ERROR: Atom 4520 velocity is nan nan nan (limit is 6000) ERROR: Atom 4521 velocity is nan nan nan (limit is 6000) ERROR: Atom 973 velocity is nan nan nan (limit is 6000) ERROR: Atom 974 velocity is nan nan nan (limit is 6000) ERROR: Atom 975 velocity is nan nan nan (limit is 6000) ERROR: Atom 6814 velocity is nan nan nan (limit is 6000) ERROR: Atom 6815 velocity is nan nan nan (limit is 6000) ERROR: Atom 6816 velocity is nan nan nan (limit is 6000) ERROR: Atom 1144 velocity is nan nan nan (limit is 6000) ERROR: Atom 1145 velocity is nan nan nan (limit is 6000) ERROR: Atom 1146 velocity is nan nan nan (limit is 6000) ERROR: Atom 2653 velocity is nan nan nan (limit is 6000) ERROR: Atom 2654 velocity is nan nan nan (limit is 6000) ERROR: Atom 2655 velocity is nan nan nan (limit is 6000) ERROR: Atom 5947 velocity is nan nan nan (limit is 6000) ERROR: Atom 5948 velocity is nan nan nan (limit is 6000) ERROR: Atom 5949 velocity is nan nan nan (limit is 6000) ERROR: Atom 1789 velocity is nan nan nan (limit is 6000) ERROR: Atom 1790 velocity is nan nan nan (limit is 6000) ERROR: Atom 1791 velocity is nan nan nan (limit is 6000) ERROR: Atom 8224 velocity is nan nan nan (limit is 6000) ERROR: Atom 8225 velocity is nan nan nan (limit is 6000) ERROR: Atom 8226 velocity is nan nan nan (limit is 6000) ERROR: Atom 3445 velocity is nan nan nan (limit is 6000) ERROR: Atom 3446 velocity is nan nan nan (limit is 6000) ERROR: Atom 3447 velocity is nan nan nan (limit is 6000) ERROR: Atom 7822 velocity is nan nan nan (limit is 6000) ERROR: Atom 7823 velocity is nan nan nan (limit is 6000) ERROR: Atom 7824 velocity is nan nan nan (limit is 6000) ERROR: Atom 2722 velocity is nan nan nan (limit is 6000) ERROR: Atom 2723 velocity is nan nan nan (limit is 6000) ERROR: Atom 2724 velocity is nan nan nan (limit is 6000) ERROR: Atom 8650 velocity is nan nan nan (limit is 6000) ERROR: Atom 8651 velocity is nan nan nan (limit is 6000) ERROR: Atom 8652 velocity is nan nan nan (limit is 6000) ERROR: Atom 8710 velocity is nan nan nan (limit is 6000) ERROR: Atom 8711 velocity is nan nan nan (limit is 6000) ERROR: Atom 8712 velocity is nan nan nan (limit is 6000) ERROR: Atom 130 velocity is nan nan nan (limit is 6000) ERROR: Atom 131 velocity is nan nan nan (limit is 6000) ERROR: Atom 132 velocity is nan nan nan (limit is 6000) ERROR: Atom 7855 velocity is nan nan nan (limit is 6000) ERROR: Atom 7856 velocity is nan nan nan (limit is 6000) ERROR: Atom 7857 velocity is nan nan nan (limit is 6000) ERROR: Atom 6940 velocity is nan nan nan (limit is 6000) ERROR: Atom 6941 velocity is nan nan nan (limit is 6000) ERROR: Atom 6942 velocity is nan nan nan (limit is 6000) ERROR: Atom 1474 velocity is nan nan nan (limit is 6000) ERROR: Atom 1475 velocity is nan nan nan (limit is 6000) ERROR: Atom 1476 velocity is nan nan nan (limit is 6000) ERROR: Atom 2080 velocity is nan nan nan (limit is 6000) ERROR: Atom 2081 velocity is nan nan nan (limit is 6000) ERROR: Atom 2082 velocity is nan nan nan (limit is 6000) ERROR: Atom 4393 velocity is nan nan nan (limit is 6000) ERROR: Atom 4394 velocity is nan nan nan (limit is 6000) ERROR: Atom 4395 velocity is nan nan nan (limit is 6000) ERROR: Atom 8788 velocity is nan nan nan (limit is 6000) ERROR: Atom 8789 velocity is nan nan nan (limit is 6000) ERROR: Atom 8790 velocity is nan nan nan (limit is 6000) ERROR: Atom 463 velocity is nan nan nan (limit is 6000) ERROR: Atom 464 velocity is nan nan nan (limit is 6000) ERROR: Atom 465 velocity is nan nan nan (limit is 6000) ERROR: Atom 1648 velocity is nan nan nan (limit is 6000) ERROR: Atom 1649 velocity is nan nan nan (limit is 6000) ERROR: Atom 1650 velocity is nan nan nan (limit is 6000) ERROR: Atom 3007 velocity is nan nan nan (limit is 6000) ERROR: Atom 3008 velocity is nan nan nan (limit is 6000) ERROR: Atom 3009 velocity is nan nan nan (limit is 6000) ERROR: Atom 8773 velocity is nan nan nan (limit is 6000) ERROR: Atom 8774 velocity is nan nan nan (limit is 6000) ERROR: Atom 8775 velocity is nan nan nan (limit is 6000) ERROR: Atom 4300 velocity is nan nan nan (limit is 6000) ERROR: Atom 4301 velocity is nan nan nan (limit is 6000) ERROR: Atom 4302 velocity is nan nan nan (limit is 6000) ERROR: Atom 1420 velocity is nan nan nan (limit is 6000) ERROR: Atom 1421 velocity is nan nan nan (limit is 6000) ERROR: Atom 1422 velocity is nan nan nan (limit is 6000) ERROR: Atom 6295 velocity is nan nan nan (limit is 6000) ERROR: Atom 6296 velocity is nan nan nan (limit is 6000) ERROR: Atom 6297 velocity is nan nan nan (limit is 6000) ERROR: Atom 3109 velocity is nan nan nan (limit is 6000) ERROR: Atom 3110 velocity is nan nan nan (limit is 6000) ERROR: Atom 3111 velocity is nan nan nan (limit is 6000) ERROR: Atom 1537 velocity is nan nan nan (limit is 6000) ERROR: Atom 1538 velocity is nan nan nan (limit is 6000) ERROR: Atom 1539 velocity is nan nan nan (limit is 6000) ERROR: Atom 3688 velocity is nan nan nan (limit is 6000) ERROR: Atom 3689 velocity is nan nan nan (limit is 6000) ERROR: Atom 3690 velocity is nan nan nan (limit is 6000) ERROR: Atom 2191 velocity is nan nan nan (limit is 6000) ERROR: Atom 2192 velocity is nan nan nan (limit is 6000) ERROR: Atom 2193 velocity is nan nan nan (limit is 6000) ERROR: Atom 3568 velocity is nan nan nan (limit is 6000) ERROR: Atom 3569 velocity is nan nan nan (limit is 6000) ERROR: Atom 3570 velocity is nan nan nan (limit is 6000) ERROR: Atom 5512 velocity is nan nan nan (limit is 6000) ERROR: Atom 5513 velocity is nan nan nan (limit is 6000) ERROR: Atom 5514 velocity is nan nan nan (limit is 6000) ERROR: Atom 3853 velocity is nan nan nan (limit is 6000) ERROR: Atom 3854 velocity is nan nan nan (limit is 6000) ERROR: Atom 3855 velocity is nan nan nan (limit is 6000) ERROR: Atom 8701 velocity is nan nan nan (limit is 6000) ERROR: Atom 8702 velocity is nan nan nan (limit is 6000) ERROR: Atom 8703 velocity is nan nan nan (limit is 6000) ERROR: Atom 3721 velocity is nan nan nan (limit is 6000) ERROR: Atom 3722 velocity is nan nan nan (limit is 6000) ERROR: Atom 3723 velocity is nan nan nan (limit is 6000) ERROR: Atom 3154 velocity is nan nan nan (limit is 6000) ERROR: Atom 3155 velocity is nan nan nan (limit is 6000) ERROR: Atom 3156 velocity is nan nan nan (limit is 6000) ERROR: Atom 490 velocity is nan nan nan (limit is 6000) ERROR: Atom 491 velocity is nan nan nan (limit is 6000) ERROR: Atom 492 velocity is nan nan nan (limit is 6000) ERROR: Atom 4105 velocity is nan nan nan (limit is 6000) ERROR: Atom 4106 velocity is nan nan nan (limit is 6000) ERROR: Atom 4107 velocity is nan nan nan (limit is 6000) ERROR: Atom 2443 velocity is nan nan nan (limit is 6000) ERROR: Atom 2444 velocity is nan nan nan (limit is 6000) ERROR: Atom 2445 velocity is nan nan nan (limit is 6000) ERROR: Atom 5425 velocity is nan nan nan (limit is 6000) ERROR: Atom 5426 velocity is nan nan nan (limit is 6000) ERROR: Atom 5427 velocity is nan nan nan (limit is 6000) ERROR: Atom 1354 velocity is nan nan nan (limit is 6000) ERROR: Atom 1355 velocity is nan nan nan (limit is 6000) ERROR: Atom 1356 velocity is nan nan nan (limit is 6000) ERROR: Atom 3124 velocity is nan nan nan (limit is 6000) ERROR: Atom 3125 velocity is nan nan nan (limit is 6000) ERROR: Atom 3126 velocity is nan nan nan (limit is 6000) ERROR: Atom 3157 velocity is nan nan nan (limit is 6000) ERROR: Atom 3158 velocity is nan nan nan (limit is 6000) ERROR: Atom 3159 velocity is nan nan nan (limit is 6000) ERROR: Atom 4480 velocity is nan nan nan (limit is 6000) ERROR: Atom 4481 velocity is nan nan nan (limit is 6000) ERROR: Atom 4482 velocity is nan nan nan (limit is 6000) ERROR: Atom 3094 velocity is nan nan nan (limit is 6000) ERROR: Atom 3095 velocity is nan nan nan (limit is 6000) ERROR: Atom 3096 velocity is nan nan nan (limit is 6000) ERROR: Atom 7939 velocity is nan nan nan (limit is 6000) ERROR: Atom 7940 velocity is nan nan nan (limit is 6000) ERROR: Atom 7941 velocity is nan nan nan (limit is 6000) ERROR: Atom 802 velocity is nan nan nan (limit is 6000) ERROR: Atom 803 velocity is nan nan nan (limit is 6000) ERROR: Atom 804 velocity is nan nan nan (limit is 6000) ERROR: Atom 115 velocity is nan nan nan (limit is 6000) ERROR: Atom 116 velocity is nan nan nan (limit is 6000) ERROR: Atom 117 velocity is nan nan nan (limit is 6000) ERROR: Atom 5713 velocity is nan nan nan (limit is 6000) ERROR: Atom 5714 velocity is nan nan nan (limit is 6000) ERROR: Atom 5715 velocity is nan nan nan (limit is 6000) ERROR: Atom 589 velocity is nan nan nan (limit is 6000) ERROR: Atom 590 velocity is nan nan nan (limit is 6000) ERROR: Atom 591 velocity is nan nan nan (limit is 6000) ERROR: Atom 6391 velocity is nan nan nan (limit is 6000) ERROR: Atom 6392 velocity is nan nan nan (limit is 6000) ERROR: Atom 6393 velocity is nan nan nan (limit is 6000) ERROR: Atom 721 velocity is nan nan nan (limit is 6000) ERROR: Atom 722 velocity is nan nan nan (limit is 6000) ERROR: Atom 723 velocity is nan nan nan (limit is 6000) ERROR: Atom 5467 velocity is nan nan nan (limit is 6000) ERROR: Atom 5468 velocity is nan nan nan (limit is 6000) ERROR: Atom 5469 velocity is nan nan nan (limit is 6000) ERROR: Atom 595 velocity is nan nan nan (limit is 6000) ERROR: Atom 596 velocity is nan nan nan (limit is 6000) ERROR: Atom 597 velocity is nan nan nan (limit is 6000) ERROR: Atom 2602 velocity is nan nan nan (limit is 6000) ERROR: Atom 2603 velocity is nan nan nan (limit is 6000) ERROR: Atom 2604 velocity is nan nan nan (limit is 6000) ERROR: Atom 9035 velocity is nan nan nan (limit is 6000) ERROR: Atom 9036 velocity is nan nan nan (limit is 6000) ERROR: Atom 1522 velocity is nan nan nan (limit is 6000) ERROR: Atom 1523 velocity is nan nan nan (limit is 6000) ERROR: Atom 1524 velocity is nan nan nan (limit is 6000) ERROR: Atom 6502 velocity is nan nan nan (limit is 6000) ERROR: Atom 6503 velocity is nan nan nan (limit is 6000) ERROR: Atom 6504 velocity is nan nan nan (limit is 6000) ERROR: Atom 4483 velocity is nan nan nan (limit is 6000) ERROR: Atom 4484 velocity is nan nan nan (limit is 6000) ERROR: Atom 4485 velocity is nan nan nan (limit is 6000) ERROR: Atom 5176 velocity is nan nan nan (limit is 6000) ERROR: Atom 5177 velocity is nan nan nan (limit is 6000) ERROR: Atom 5178 velocity is nan nan nan (limit is 6000) ERROR: Atom 412 velocity is nan nan nan (limit is 6000) ERROR: Atom 413 velocity is nan nan nan (limit is 6000) ERROR: Atom 414 velocity is nan nan nan (limit is 6000) ERROR: Atom 2974 velocity is nan nan nan (limit is 6000) ERROR: Atom 2975 velocity is nan nan nan (limit is 6000) ERROR: Atom 2976 velocity is nan nan nan (limit is 6000) ERROR: Atom 8791 velocity is nan nan nan (limit is 6000) ERROR: Atom 8792 velocity is nan nan nan (limit is 6000) ERROR: Atom 8793 velocity is nan nan nan (limit is 6000) ERROR: Atom 7267 velocity is nan nan nan (limit is 6000) ERROR: Atom 7268 velocity is nan nan nan (limit is 6000) ERROR: Atom 7269 velocity is nan nan nan (limit is 6000) ERROR: Atom 3103 velocity is nan nan nan (limit is 6000) ERROR: Atom 3104 velocity is nan nan nan (limit is 6000) ERROR: Atom 3105 velocity is nan nan nan (limit is 6000) ERROR: Atom 6367 velocity is nan nan nan (limit is 6000) ERROR: Atom 6368 velocity is nan nan nan (limit is 6000) ERROR: Atom 6369 velocity is nan nan nan (limit is 6000) ERROR: Atom 1360 velocity is nan nan nan (limit is 6000) ERROR: Atom 1361 velocity is nan nan nan (limit is 6000) ERROR: Atom 1362 velocity is nan nan nan (limit is 6000) ERROR: Atom 5614 velocity is nan nan nan (limit is 6000) ERROR: Atom 5615 velocity is nan nan nan (limit is 6000) ERROR: Atom 5616 velocity is nan nan nan (limit is 6000) ERROR: Atom 421 velocity is nan nan nan (limit is 6000) ERROR: Atom 422 velocity is nan nan nan (limit is 6000) ERROR: Atom 423 velocity is nan nan nan (limit is 6000) ERROR: Atom 604 velocity is nan nan nan (limit is 6000) ERROR: Atom 605 velocity is nan nan nan (limit is 6000) ERROR: Atom 606 velocity is nan nan nan (limit is 6000) ERROR: Atom 1765 velocity is nan nan nan (limit is 6000) ERROR: Atom 1766 velocity is nan nan nan (limit is 6000) ERROR: Atom 1767 velocity is nan nan nan (limit is 6000) ERROR: Atom 1297 velocity is nan nan nan (limit is 6000) ERROR: Atom 1298 velocity is nan nan nan (limit is 6000) ERROR: Atom 1299 velocity is nan nan nan (limit is 6000) ERROR: Atom 925 velocity is nan nan nan (limit is 6000) ERROR: Atom 926 velocity is nan nan nan (limit is 6000) ERROR: Atom 927 velocity is nan nan nan (limit is 6000) ERROR: Atom 1855 velocity is nan nan nan (limit is 6000) ERROR: Atom 1856 velocity is nan nan nan (limit is 6000) ERROR: Atom 1857 velocity is nan nan nan (limit is 6000) ERROR: Atom 1759 velocity is nan nan nan (limit is 6000) ERROR: Atom 1760 velocity is nan nan nan (limit is 6000) ERROR: Atom 1761 velocity is nan nan nan (limit is 6000) ERROR: Atom 7246 velocity is nan nan nan (limit is 6000) ERROR: Atom 7247 velocity is nan nan nan (limit is 6000) ERROR: Atom 7248 velocity is nan nan nan (limit is 6000) ERROR: Atom 2569 velocity is nan nan nan (limit is 6000) ERROR: Atom 2570 velocity is nan nan nan (limit is 6000) ERROR: Atom 2571 velocity is nan nan nan (limit is 6000) ERROR: Atom 7996 velocity is nan nan nan (limit is 6000) ERROR: Atom 7997 velocity is nan nan nan (limit is 6000) ERROR: Atom 7998 velocity is nan nan nan (limit is 6000) ERROR: Atom 3307 velocity is nan nan nan (limit is 6000) ERROR: Atom 3308 velocity is nan nan nan (limit is 6000) ERROR: Atom 3309 velocity is nan nan nan (limit is 6000) ERROR: Atom 3241 velocity is nan nan nan (limit is 6000) ERROR: Atom 3242 velocity is nan nan nan (limit is 6000) ERROR: Atom 3243 velocity is nan nan nan (limit is 6000) ERROR: Atom 7165 velocity is nan nan nan (limit is 6000) ERROR: Atom 7166 velocity is nan nan nan (limit is 6000) ERROR: Atom 7167 velocity is nan nan nan (limit is 6000) ERROR: Atom 6709 velocity is nan nan nan (limit is 6000) ERROR: Atom 6710 velocity is nan nan nan (limit is 6000) ERROR: Atom 6711 velocity is nan nan nan (limit is 6000) ERROR: Atom 1897 velocity is nan nan nan (limit is 6000) ERROR: Atom 1898 velocity is nan nan nan (limit is 6000) ERROR: Atom 1899 velocity is nan nan nan (limit is 6000) ERROR: Atom 7189 velocity is nan nan nan (limit is 6000) ERROR: Atom 7190 velocity is nan nan nan (limit is 6000) ERROR: Atom 7191 velocity is nan nan nan (limit is 6000) ERROR: Atom 3559 velocity is nan nan nan (limit is 6000) ERROR: Atom 3560 velocity is nan nan nan (limit is 6000) ERROR: Atom 3561 velocity is nan nan nan (limit is 6000) ERROR: Atom 3790 velocity is nan nan nan (limit is 6000) ERROR: Atom 3791 velocity is nan nan nan (limit is 6000) ERROR: Atom 3792 velocity is nan nan nan (limit is 6000) ERROR: Atom 8026 velocity is nan nan nan (limit is 6000) ERROR: Atom 8027 velocity is nan nan nan (limit is 6000) ERROR: Atom 8028 velocity is nan nan nan (limit is 6000) ERROR: Atom 8959 velocity is nan nan nan (limit is 6000) ERROR: Atom 8960 velocity is nan nan nan (limit is 6000) ERROR: Atom 8961 velocity is nan nan nan (limit is 6000) ERROR: Atom 3874 velocity is nan nan nan (limit is 6000) ERROR: Atom 3875 velocity is nan nan nan (limit is 6000) ERROR: Atom 3876 velocity is nan nan nan (limit is 6000) ERROR: Atom 2944 velocity is nan nan nan (limit is 6000) ERROR: Atom 2945 velocity is nan nan nan (limit is 6000) ERROR: Atom 2946 velocity is nan nan nan (limit is 6000) ERROR: Atom 2611 velocity is nan nan nan (limit is 6000) ERROR: Atom 2612 velocity is nan nan nan (limit is 6000) ERROR: Atom 2613 velocity is nan nan nan (limit is 6000) ERROR: Atom 8521 velocity is nan nan nan (limit is 6000) ERROR: Atom 8522 velocity is nan nan nan (limit is 6000) ERROR: Atom 8523 velocity is nan nan nan (limit is 6000) ERROR: Atom 1741 velocity is nan nan nan (limit is 6000) ERROR: Atom 1742 velocity is nan nan nan (limit is 6000) ERROR: Atom 1743 velocity is nan nan nan (limit is 6000) ERROR: Atom 2452 velocity is nan nan nan (limit is 6000) ERROR: Atom 2453 velocity is nan nan nan (limit is 6000) ERROR: Atom 2454 velocity is nan nan nan (limit is 6000) ERROR: Atom 1594 velocity is nan nan nan (limit is 6000) ERROR: Atom 1595 velocity is nan nan nan (limit is 6000) ERROR: Atom 1596 velocity is nan nan nan (limit is 6000) ERROR: Atom 7462 velocity is nan nan nan (limit is 6000) ERROR: Atom 7463 velocity is nan nan nan (limit is 6000) ERROR: Atom 7464 velocity is nan nan nan (limit is 6000) ERROR: Atom 6376 velocity is nan nan nan (limit is 6000) ERROR: Atom 6377 velocity is nan nan nan (limit is 6000) ERROR: Atom 6378 velocity is nan nan nan (limit is 6000) ERROR: Atom 5221 velocity is nan nan nan (limit is 6000) ERROR: Atom 5222 velocity is nan nan nan (limit is 6000) ERROR: Atom 5223 velocity is nan nan nan (limit is 6000) ERROR: Atom 5308 velocity is nan nan nan (limit is 6000) ERROR: Atom 5309 velocity is nan nan nan (limit is 6000) ERROR: Atom 5310 velocity is nan nan nan (limit is 6000) ERROR: Atom 6874 velocity is nan nan nan (limit is 6000) ERROR: Atom 6875 velocity is nan nan nan (limit is 6000) ERROR: Atom 6876 velocity is nan nan nan (limit is 6000) ERROR: Atom 367 velocity is nan nan nan (limit is 6000) ERROR: Atom 368 velocity is nan nan nan (limit is 6000) ERROR: Atom 369 velocity is nan nan nan (limit is 6000) ERROR: Atom 5128 velocity is nan nan nan (limit is 6000) ERROR: Atom 5129 velocity is nan nan nan (limit is 6000) ERROR: Atom 5130 velocity is nan nan nan (limit is 6000) ERROR: Atom 3883 velocity is nan nan nan (limit is 6000) ERROR: Atom 3884 velocity is nan nan nan (limit is 6000) ERROR: Atom 3885 velocity is nan nan nan (limit is 6000) ERROR: Atom 6919 velocity is nan nan nan (limit is 6000) ERROR: Atom 6920 velocity is nan nan nan (limit is 6000) ERROR: Atom 6921 velocity is nan nan nan (limit is 6000) ERROR: Atom 3148 velocity is nan nan nan (limit is 6000) ERROR: Atom 3149 velocity is nan nan nan (limit is 6000) ERROR: Atom 3150 velocity is nan nan nan (limit is 6000) ERROR: Atom 55 velocity is nan nan nan (limit is 6000) ERROR: Atom 56 velocity is nan nan nan (limit is 6000) ERROR: Atom 57 velocity is nan nan nan (limit is 6000) ERROR: Atom 2158 velocity is nan nan nan (limit is 6000) ERROR: Atom 2159 velocity is nan nan nan (limit is 6000) ERROR: Atom 2160 velocity is nan nan nan (limit is 6000) ERROR: Atom 391 velocity is nan nan nan (limit is 6000) ERROR: Atom 392 velocity is nan nan nan (limit is 6000) ERROR: Atom 393 velocity is nan nan nan (limit is 6000) ERROR: Atom 160 velocity is nan nan nan (limit is 6000) ERROR: Atom 161 velocity is nan nan nan (limit is 6000) ERROR: Atom 162 velocity is nan nan nan (limit is 6000) ERROR: Atom 2509 velocity is nan nan nan (limit is 6000) ERROR: Atom 2510 velocity is nan nan nan (limit is 6000) ERROR: Atom 2511 velocity is nan nan nan (limit is 6000) ERROR: Atom 4027 velocity is nan nan nan (limit is 6000) ERROR: Atom 4028 velocity is nan nan nan (limit is 6000) ERROR: Atom 4029 velocity is nan nan nan (limit is 6000) ERROR: Atom 5548 velocity is nan nan nan (limit is 6000) ERROR: Atom 5549 velocity is nan nan nan (limit is 6000) ERROR: Atom 5550 velocity is nan nan nan (limit is 6000) ERROR: Atom 8377 velocity is nan nan nan (limit is 6000) ERROR: Atom 8378 velocity is nan nan nan (limit is 6000) ERROR: Atom 8379 velocity is nan nan nan (limit is 6000) ERROR: Atom 2734 velocity is nan nan nan (limit is 6000) ERROR: Atom 2735 velocity is nan nan nan (limit is 6000) ERROR: Atom 2736 velocity is nan nan nan (limit is 6000) ERROR: Atom 3031 velocity is nan nan nan (limit is 6000) ERROR: Atom 3032 velocity is nan nan nan (limit is 6000) ERROR: Atom 3033 velocity is nan nan nan (limit is 6000) ERROR: Atom 7999 velocity is nan nan nan (limit is 6000) ERROR: Atom 8000 velocity is nan nan nan (limit is 6000) ERROR: Atom 8001 velocity is nan nan nan (limit is 6000) ERROR: Atom 4402 velocity is nan nan nan (limit is 6000) ERROR: Atom 4403 velocity is nan nan nan (limit is 6000) ERROR: Atom 4404 velocity is nan nan nan (limit is 6000) ERROR: Atom 1303 velocity is nan nan nan (limit is 6000) ERROR: Atom 1304 velocity is nan nan nan (limit is 6000) ERROR: Atom 1305 velocity is nan nan nan (limit is 6000) ERROR: Atom 2809 velocity is nan nan nan (limit is 6000) ERROR: Atom 2810 velocity is nan nan nan (limit is 6000) ERROR: Atom 2811 velocity is nan nan nan (limit is 6000) ERROR: Atom 2074 velocity is nan nan nan (limit is 6000) ERROR: Atom 2075 velocity is nan nan nan (limit is 6000) ERROR: Atom 2076 velocity is nan nan nan (limit is 6000) ERROR: Atom 3910 velocity is nan nan nan (limit is 6000) ERROR: Atom 3911 velocity is nan nan nan (limit is 6000) ERROR: Atom 3912 velocity is nan nan nan (limit is 6000) ERROR: Atom 4333 velocity is nan nan nan (limit is 6000) ERROR: Atom 4334 velocity is nan nan nan (limit is 6000) ERROR: Atom 4335 velocity is nan nan nan (limit is 6000) ERROR: Atom 5929 velocity is nan nan nan (limit is 6000) ERROR: Atom 5930 velocity is nan nan nan (limit is 6000) ERROR: Atom 5931 velocity is nan nan nan (limit is 6000) ERROR: Atom 697 velocity is nan nan nan (limit is 6000) ERROR: Atom 698 velocity is nan nan nan (limit is 6000) ERROR: Atom 699 velocity is nan nan nan (limit is 6000) ERROR: Atom 2917 velocity is nan nan nan (limit is 6000) ERROR: Atom 2918 velocity is nan nan nan (limit is 6000) ERROR: Atom 2919 velocity is nan nan nan (limit is 6000) ERROR: Atom 1660 velocity is nan nan nan (limit is 6000) ERROR: Atom 1661 velocity is nan nan nan (limit is 6000) ERROR: Atom 1662 velocity is nan nan nan (limit is 6000) ERROR: Atom 2830 velocity is nan nan nan (limit is 6000) ERROR: Atom 2831 velocity is nan nan nan (limit is 6000) ERROR: Atom 2832 velocity is nan nan nan (limit is 6000) ERROR: Atom 2491 velocity is nan nan nan (limit is 6000) ERROR: Atom 2492 velocity is nan nan nan (limit is 6000) ERROR: Atom 2493 velocity is nan nan nan (limit is 6000) ERROR: Atom 6301 velocity is nan nan nan (limit is 6000) ERROR: Atom 6302 velocity is nan nan nan (limit is 6000) ERROR: Atom 6303 velocity is nan nan nan (limit is 6000) ERROR: Atom 7519 velocity is nan nan nan (limit is 6000) ERROR: Atom 7520 velocity is nan nan nan (limit is 6000) ERROR: Atom 7521 velocity is nan nan nan (limit is 6000) ERROR: Atom 5881 velocity is nan nan nan (limit is 6000) ERROR: Atom 5882 velocity is nan nan nan (limit is 6000) ERROR: Atom 5883 velocity is nan nan nan (limit is 6000) ERROR: Atom 4162 velocity is nan nan nan (limit is 6000) ERROR: Atom 4163 velocity is nan nan nan (limit is 6000) ERROR: Atom 4164 velocity is nan nan nan (limit is 6000) ERROR: Atom 5680 velocity is nan nan nan (limit is 6000) ERROR: Atom 5681 velocity is nan nan nan (limit is 6000) ERROR: Atom 5682 velocity is nan nan nan (limit is 6000) ERROR: Atom 895 velocity is nan nan nan (limit is 6000) ERROR: Atom 896 velocity is nan nan nan (limit is 6000) ERROR: Atom 897 velocity is nan nan nan (limit is 6000) ERROR: Atom 2899 velocity is nan nan nan (limit is 6000) ERROR: Atom 2900 velocity is nan nan nan (limit is 6000) ERROR: Atom 2901 velocity is nan nan nan (limit is 6000) ERROR: Atom 5776 velocity is nan nan nan (limit is 6000) ERROR: Atom 5777 velocity is nan nan nan (limit is 6000) ERROR: Atom 5778 velocity is nan nan nan (limit is 6000) ERROR: Atom 6541 velocity is nan nan nan (limit is 6000) ERROR: Atom 6542 velocity is nan nan nan (limit is 6000) ERROR: Atom 6543 velocity is nan nan nan (limit is 6000) ERROR: Atom 2764 velocity is nan nan nan (limit is 6000) ERROR: Atom 2765 velocity is nan nan nan (limit is 6000) ERROR: Atom 2766 velocity is nan nan nan (limit is 6000) ERROR: Atom 2992 velocity is nan nan nan (limit is 6000) ERROR: Atom 2993 velocity is nan nan nan (limit is 6000) ERROR: Atom 2994 velocity is nan nan nan (limit is 6000) ERROR: Atom 6724 velocity is nan nan nan (limit is 6000) ERROR: Atom 6725 velocity is nan nan nan (limit is 6000) ERROR: Atom 6726 velocity is nan nan nan (limit is 6000) ERROR: Atom 7441 velocity is nan nan nan (limit is 6000) ERROR: Atom 7442 velocity is nan nan nan (limit is 6000) ERROR: Atom 7443 velocity is nan nan nan (limit is 6000) ERROR: Atom 3577 velocity is nan nan nan (limit is 6000) ERROR: Atom 3578 velocity is nan nan nan (limit is 6000) ERROR: Atom 3579 velocity is nan nan nan (limit is 6000) ERROR: Atom 3361 velocity is nan nan nan (limit is 6000) ERROR: Atom 3362 velocity is nan nan nan (limit is 6000) ERROR: Atom 3363 velocity is nan nan nan (limit is 6000) ERROR: Atom 8575 velocity is nan nan nan (limit is 6000) ERROR: Atom 8576 velocity is nan nan nan (limit is 6000) ERROR: Atom 8577 velocity is nan nan nan (limit is 6000) ERROR: Atom 1924 velocity is nan nan nan (limit is 6000) ERROR: Atom 1925 velocity is nan nan nan (limit is 6000) ERROR: Atom 1926 velocity is nan nan nan (limit is 6000) ERROR: Atom 466 velocity is nan nan nan (limit is 6000) ERROR: Atom 467 velocity is nan nan nan (limit is 6000) ERROR: Atom 468 velocity is nan nan nan (limit is 6000) ERROR: Atom 2497 velocity is nan nan nan (limit is 6000) ERROR: Atom 2498 velocity is nan nan nan (limit is 6000) ERROR: Atom 2499 velocity is nan nan nan (limit is 6000) ERROR: Atom 7933 velocity is nan nan nan (limit is 6000) ERROR: Atom 7934 velocity is nan nan nan (limit is 6000) ERROR: Atom 7935 velocity is nan nan nan (limit is 6000) ERROR: Atom 5335 velocity is nan nan nan (limit is 6000) ERROR: Atom 5336 velocity is nan nan nan (limit is 6000) ERROR: Atom 5337 velocity is nan nan nan (limit is 6000) ERROR: Atom 343 velocity is nan nan nan (limit is 6000) ERROR: Atom 344 velocity is nan nan nan (limit is 6000) ERROR: Atom 345 velocity is nan nan nan (limit is 6000) ERROR: Atom 1180 velocity is nan nan nan (limit is 6000) ERROR: Atom 1181 velocity is nan nan nan (limit is 6000) ERROR: Atom 1182 velocity is nan nan nan (limit is 6000) ERROR: Atom 43 velocity is nan nan nan (limit is 6000) ERROR: Atom 44 velocity is nan nan nan (limit is 6000) ERROR: Atom 45 velocity is nan nan nan (limit is 6000) ERROR: Atom 3199 velocity is nan nan nan (limit is 6000) ERROR: Atom 3200 velocity is nan nan nan (limit is 6000) ERROR: Atom 3201 velocity is nan nan nan (limit is 6000) ERROR: Atom 2638 velocity is nan nan nan (limit is 6000) ERROR: Atom 2639 velocity is nan nan nan (limit is 6000) ERROR: Atom 2640 velocity is nan nan nan (limit is 6000) ERROR: Atom 4939 velocity is nan nan nan (limit is 6000) ERROR: Atom 4940 velocity is nan nan nan (limit is 6000) ERROR: Atom 4941 velocity is nan nan nan (limit is 6000) ERROR: Atom 1678 velocity is nan nan nan (limit is 6000) ERROR: Atom 1679 velocity is nan nan nan (limit is 6000) ERROR: Atom 1680 velocity is nan nan nan (limit is 6000) ERROR: Atom 5758 velocity is nan nan nan (limit is 6000) ERROR: Atom 5759 velocity is nan nan nan (limit is 6000) ERROR: Atom 5760 velocity is nan nan nan (limit is 6000) ERROR: Atom 2197 velocity is nan nan nan (limit is 6000) ERROR: Atom 2198 velocity is nan nan nan (limit is 6000) ERROR: Atom 2199 velocity is nan nan nan (limit is 6000) ERROR: Atom 6913 velocity is nan nan nan (limit is 6000) ERROR: Atom 6914 velocity is nan nan nan (limit is 6000) ERROR: Atom 6915 velocity is nan nan nan (limit is 6000) ERROR: Atom 3190 velocity is nan nan nan (limit is 6000) ERROR: Atom 3191 velocity is nan nan nan (limit is 6000) ERROR: Atom 3192 velocity is nan nan nan (limit is 6000) ERROR: Atom 3631 velocity is nan nan nan (limit is 6000) ERROR: Atom 3632 velocity is nan nan nan (limit is 6000) ERROR: Atom 3633 velocity is nan nan nan (limit is 6000) ERROR: Atom 1150 velocity is nan nan nan (limit is 6000) ERROR: Atom 1151 velocity is nan nan nan (limit is 6000) ERROR: Atom 1152 velocity is nan nan nan (limit is 6000) ERROR: Atom 196 velocity is nan nan nan (limit is 6000) ERROR: Atom 197 velocity is nan nan nan (limit is 6000) ERROR: Atom 198 velocity is nan nan nan (limit is 6000) ERROR: Atom 9044 velocity is nan nan nan (limit is 6000) ERROR: Atom 9045 velocity is nan nan nan (limit is 6000) ERROR: Atom 6895 velocity is nan nan nan (limit is 6000) ERROR: Atom 6896 velocity is nan nan nan (limit is 6000) ERROR: Atom 6897 velocity is nan nan nan (limit is 6000) ERROR: Atom 9039 velocity is nan nan nan (limit is 6000) ERROR: Atom 9040 velocity is nan nan nan (limit is 6000) ERROR: Atom 7828 velocity is nan nan nan (limit is 6000) ERROR: Atom 7829 velocity is nan nan nan (limit is 6000) ERROR: Atom 7830 velocity is nan nan nan (limit is 6000) ERROR: Atom 1045 velocity is nan nan nan (limit is 6000) ERROR: Atom 1046 velocity is nan nan nan (limit is 6000) ERROR: Atom 1047 velocity is nan nan nan (limit is 6000) ERROR: Atom 3367 velocity is nan nan nan (limit is 6000) ERROR: Atom 3368 velocity is nan nan nan (limit is 6000) ERROR: Atom 3369 velocity is nan nan nan (limit is 6000) ERROR: Atom 7786 velocity is nan nan nan (limit is 6000) ERROR: Atom 7787 velocity is nan nan nan (limit is 6000) ERROR: Atom 7788 velocity is nan nan nan (limit is 6000) ERROR: Atom 2848 velocity is nan nan nan (limit is 6000) ERROR: Atom 2849 velocity is nan nan nan (limit is 6000) ERROR: Atom 2850 velocity is nan nan nan (limit is 6000) ERROR: Atom 1339 velocity is nan nan nan (limit is 6000) ERROR: Atom 1340 velocity is nan nan nan (limit is 6000) ERROR: Atom 1341 velocity is nan nan nan (limit is 6000) ERROR: Atom 1582 velocity is nan nan nan (limit is 6000) ERROR: Atom 1583 velocity is nan nan nan (limit is 6000) ERROR: Atom 1584 velocity is nan nan nan (limit is 6000) ERROR: Atom 8716 velocity is nan nan nan (limit is 6000) ERROR: Atom 8717 velocity is nan nan nan (limit is 6000) ERROR: Atom 8718 velocity is nan nan nan (limit is 6000) ERROR: Atom 7348 velocity is nan nan nan (limit is 6000) ERROR: Atom 7349 velocity is nan nan nan (limit is 6000) ERROR: Atom 7350 velocity is nan nan nan (limit is 6000) ERROR: Atom 5515 velocity is nan nan nan (limit is 6000) ERROR: Atom 5516 velocity is nan nan nan (limit is 6000) ERROR: Atom 5517 velocity is nan nan nan (limit is 6000) ERROR: Atom 2485 velocity is nan nan nan (limit is 6000) ERROR: Atom 2486 velocity is nan nan nan (limit is 6000) ERROR: Atom 2487 velocity is nan nan nan (limit is 6000) ERROR: Atom 6793 velocity is nan nan nan (limit is 6000) ERROR: Atom 6794 velocity is nan nan nan (limit is 6000) ERROR: Atom 6795 velocity is nan nan nan (limit is 6000) ERROR: Atom 2731 velocity is nan nan nan (limit is 6000) ERROR: Atom 2732 velocity is nan nan nan (limit is 6000) ERROR: Atom 2733 velocity is nan nan nan (limit is 6000) ERROR: Atom 643 velocity is nan nan nan (limit is 6000) ERROR: Atom 644 velocity is nan nan nan (limit is 6000) ERROR: Atom 645 velocity is nan nan nan (limit is 6000) ERROR: Atom 8182 velocity is nan nan nan (limit is 6000) ERROR: Atom 8183 velocity is nan nan nan (limit is 6000) ERROR: Atom 8184 velocity is nan nan nan (limit is 6000) ERROR: Atom 2290 velocity is nan nan nan (limit is 6000) ERROR: Atom 2291 velocity is nan nan nan (limit is 6000) ERROR: Atom 2292 velocity is nan nan nan (limit is 6000) ERROR: Atom 3169 velocity is nan nan nan (limit is 6000) ERROR: Atom 3170 velocity is nan nan nan (limit is 6000) ERROR: Atom 3171 velocity is nan nan nan (limit is 6000) ERROR: Atom 6652 velocity is nan nan nan (limit is 6000) ERROR: Atom 6653 velocity is nan nan nan (limit is 6000) ERROR: Atom 6654 velocity is nan nan nan (limit is 6000) ERROR: Atom 2800 velocity is nan nan nan (limit is 6000) ERROR: Atom 2801 velocity is nan nan nan (limit is 6000) ERROR: Atom 2802 velocity is nan nan nan (limit is 6000) ERROR: Atom 2005 velocity is nan nan nan (limit is 6000) ERROR: Atom 2006 velocity is nan nan nan (limit is 6000) ERROR: Atom 2007 velocity is nan nan nan (limit is 6000) ERROR: Atom 394 velocity is nan nan nan (limit is 6000) ERROR: Atom 395 velocity is nan nan nan (limit is 6000) ERROR: Atom 396 velocity is nan nan nan (limit is 6000) ERROR: Atom 1783 velocity is nan nan nan (limit is 6000) ERROR: Atom 1784 velocity is nan nan nan (limit is 6000) ERROR: Atom 1785 velocity is nan nan nan (limit is 6000) ERROR: Atom 4003 velocity is nan nan nan (limit is 6000) ERROR: Atom 4004 velocity is nan nan nan (limit is 6000) ERROR: Atom 4005 velocity is nan nan nan (limit is 6000) ERROR: Atom 4837 velocity is nan nan nan (limit is 6000) ERROR: Atom 4838 velocity is nan nan nan (limit is 6000) ERROR: Atom 4839 velocity is nan nan nan (limit is 6000) ERROR: Atom 1633 velocity is nan nan nan (limit is 6000) ERROR: Atom 1634 velocity is nan nan nan (limit is 6000) ERROR: Atom 1635 velocity is nan nan nan (limit is 6000) ERROR: Atom 3253 velocity is nan nan nan (limit is 6000) ERROR: Atom 3254 velocity is nan nan nan (limit is 6000) ERROR: Atom 3255 velocity is nan nan nan (limit is 6000) ERROR: Atom 628 velocity is nan nan nan (limit is 6000) ERROR: Atom 629 velocity is nan nan nan (limit is 6000) ERROR: Atom 630 velocity is nan nan nan (limit is 6000) ERROR: Atom 7360 velocity is nan nan nan (limit is 6000) ERROR: Atom 7361 velocity is nan nan nan (limit is 6000) ERROR: Atom 7362 velocity is nan nan nan (limit is 6000) ERROR: Atom 6700 velocity is nan nan nan (limit is 6000) ERROR: Atom 6701 velocity is nan nan nan (limit is 6000) ERROR: Atom 6702 velocity is nan nan nan (limit is 6000) ERROR: Atom 8632 velocity is nan nan nan (limit is 6000) ERROR: Atom 8633 velocity is nan nan nan (limit is 6000) ERROR: Atom 8634 velocity is nan nan nan (limit is 6000) ERROR: Atom 238 velocity is nan nan nan (limit is 6000) ERROR: Atom 239 velocity is nan nan nan (limit is 6000) ERROR: Atom 240 velocity is nan nan nan (limit is 6000) ERROR: Atom 6472 velocity is nan nan nan (limit is 6000) ERROR: Atom 6473 velocity is nan nan nan (limit is 6000) ERROR: Atom 6474 velocity is nan nan nan (limit is 6000) ERROR: Atom 3487 velocity is nan nan nan (limit is 6000) ERROR: Atom 3488 velocity is nan nan nan (limit is 6000) ERROR: Atom 3489 velocity is nan nan nan (limit is 6000) ERROR: Atom 3940 velocity is nan nan nan (limit is 6000) ERROR: Atom 3941 velocity is nan nan nan (limit is 6000) ERROR: Atom 3942 velocity is nan nan nan (limit is 6000) ERROR: Atom 25 velocity is nan nan nan (limit is 6000) ERROR: Atom 26 velocity is nan nan nan (limit is 6000) ERROR: Atom 27 velocity is nan nan nan (limit is 6000) ERROR: Atom 6508 velocity is nan nan nan (limit is 6000) ERROR: Atom 6509 velocity is nan nan nan (limit is 6000) ERROR: Atom 6510 velocity is nan nan nan (limit is 6000) ERROR: Atom 988 velocity is nan nan nan (limit is 6000) ERROR: Atom 989 velocity is nan nan nan (limit is 6000) ERROR: Atom 990 velocity is nan nan nan (limit is 6000) ERROR: Atom 4465 velocity is nan nan nan (limit is 6000) ERROR: Atom 4466 velocity is nan nan nan (limit is 6000) ERROR: Atom 4467 velocity is nan nan nan (limit is 6000) ERROR: Atom 7693 velocity is nan nan nan (limit is 6000) ERROR: Atom 7694 velocity is nan nan nan (limit is 6000) ERROR: Atom 7695 velocity is nan nan nan (limit is 6000) ERROR: Atom 8551 velocity is nan nan nan (limit is 6000) ERROR: Atom 8552 velocity is nan nan nan (limit is 6000) ERROR: Atom 8553 velocity is nan nan nan (limit is 6000) ERROR: Atom 922 velocity is nan nan nan (limit is 6000) ERROR: Atom 923 velocity is nan nan nan (limit is 6000) ERROR: Atom 924 velocity is nan nan nan (limit is 6000) ERROR: Atom 1864 velocity is nan nan nan (limit is 6000) ERROR: Atom 1865 velocity is nan nan nan (limit is 6000) ERROR: Atom 1866 velocity is nan nan nan (limit is 6000) ERROR: Atom 6943 velocity is nan nan nan (limit is 6000) ERROR: Atom 6944 velocity is nan nan nan (limit is 6000) ERROR: Atom 6945 velocity is nan nan nan (limit is 6000) ERROR: Atom 9216 velocity is nan nan nan (limit is 6000) ERROR: Atom 9217 velocity is nan nan nan (limit is 6000) ERROR: Atom 9227 velocity is nan nan nan (limit is 6000) ERROR: Atom 9228 velocity is nan nan nan (limit is 6000) ERROR: Atom 7294 velocity is nan nan nan (limit is 6000) ERROR: Atom 7295 velocity is nan nan nan (limit is 6000) ERROR: Atom 7296 velocity is nan nan nan (limit is 6000) ERROR: Atom 3811 velocity is nan nan nan (limit is 6000) ERROR: Atom 3812 velocity is nan nan nan (limit is 6000) ERROR: Atom 3813 velocity is nan nan nan (limit is 6000) ERROR: Atom 436 velocity is nan nan nan (limit is 6000) ERROR: Atom 437 velocity is nan nan nan (limit is 6000) ERROR: Atom 438 velocity is nan nan nan (limit is 6000) ERROR: Atom 9221 velocity is nan nan nan (limit is 6000) ERROR: Atom 9222 velocity is nan nan nan (limit is 6000) ERROR: Atom 82 velocity is nan nan nan (limit is 6000) ERROR: Atom 83 velocity is nan nan nan (limit is 6000) ERROR: Atom 84 velocity is nan nan nan (limit is 6000) ERROR: Atom 7132 velocity is nan nan nan (limit is 6000) ERROR: Atom 7133 velocity is nan nan nan (limit is 6000) ERROR: Atom 7134 velocity is nan nan nan (limit is 6000) ERROR: Atom 3379 velocity is nan nan nan (limit is 6000) ERROR: Atom 3380 velocity is nan nan nan (limit is 6000) ERROR: Atom 3381 velocity is nan nan nan (limit is 6000) ERROR: Atom 4135 velocity is nan nan nan (limit is 6000) ERROR: Atom 4136 velocity is nan nan nan (limit is 6000) ERROR: Atom 4137 velocity is nan nan nan (limit is 6000) ERROR: Atom 3337 velocity is nan nan nan (limit is 6000) ERROR: Atom 3338 velocity is nan nan nan (limit is 6000) ERROR: Atom 3339 velocity is nan nan nan (limit is 6000) ERROR: Atom 4267 velocity is nan nan nan (limit is 6000) ERROR: Atom 4268 velocity is nan nan nan (limit is 6000) ERROR: Atom 4269 velocity is nan nan nan (limit is 6000) ERROR: Atom 4933 velocity is nan nan nan (limit is 6000) ERROR: Atom 4934 velocity is nan nan nan (limit is 6000) ERROR: Atom 4935 velocity is nan nan nan (limit is 6000) ERROR: Atom 2770 velocity is nan nan nan (limit is 6000) ERROR: Atom 2771 velocity is nan nan nan (limit is 6000) ERROR: Atom 2772 velocity is nan nan nan (limit is 6000) ERROR: Atom 1444 velocity is nan nan nan (limit is 6000) ERROR: Atom 1445 velocity is nan nan nan (limit is 6000) ERROR: Atom 1446 velocity is nan nan nan (limit is 6000) ERROR: Atom 805 velocity is nan nan nan (limit is 6000) ERROR: Atom 806 velocity is nan nan nan (limit is 6000) ERROR: Atom 807 velocity is nan nan nan (limit is 6000) ERROR: Atom 3724 velocity is nan nan nan (limit is 6000) ERROR: Atom 3725 velocity is nan nan nan (limit is 6000) ERROR: Atom 3726 velocity is nan nan nan (limit is 6000) ERROR: Atom 6385 velocity is nan nan nan (limit is 6000) ERROR: Atom 6386 velocity is nan nan nan (limit is 6000) ERROR: Atom 6387 velocity is nan nan nan (limit is 6000) ERROR: Atom 6898 velocity is nan nan nan (limit is 6000) ERROR: Atom 6899 velocity is nan nan nan (limit is 6000) ERROR: Atom 6900 velocity is nan nan nan (limit is 6000) ERROR: Atom 3967 velocity is nan nan nan (limit is 6000) ERROR: Atom 3968 velocity is nan nan nan (limit is 6000) ERROR: Atom 3969 velocity is nan nan nan (limit is 6000) ERROR: Atom 3160 velocity is nan nan nan (limit is 6000) ERROR: Atom 3161 velocity is nan nan nan (limit is 6000) ERROR: Atom 3162 velocity is nan nan nan (limit is 6000) ERROR: Atom 6004 velocity is nan nan nan (limit is 6000) ERROR: Atom 6005 velocity is nan nan nan (limit is 6000) ERROR: Atom 6006 velocity is nan nan nan (limit is 6000) ERROR: Atom 5923 velocity is nan nan nan (limit is 6000) ERROR: Atom 5924 velocity is nan nan nan (limit is 6000) ERROR: Atom 5925 velocity is nan nan nan (limit is 6000) ERROR: Atom 3208 velocity is nan nan nan (limit is 6000) ERROR: Atom 3209 velocity is nan nan nan (limit is 6000) ERROR: Atom 3210 velocity is nan nan nan (limit is 6000) ERROR: Atom 6292 velocity is nan nan nan (limit is 6000) ERROR: Atom 6293 velocity is nan nan nan (limit is 6000) ERROR: Atom 6294 velocity is nan nan nan (limit is 6000) ERROR: Atom 4279 velocity is nan nan nan (limit is 6000) ERROR: Atom 4280 velocity is nan nan nan (limit is 6000) ERROR: Atom 4281 velocity is nan nan nan (limit is 6000) ERROR: Atom 1795 velocity is nan nan nan (limit is 6000) ERROR: Atom 1796 velocity is nan nan nan (limit is 6000) ERROR: Atom 1797 velocity is nan nan nan (limit is 6000) ERROR: Atom 9223 velocity is nan nan nan (limit is 6000) ERROR: Atom 9224 velocity is nan nan nan (limit is 6000) ERROR: Atom 4873 velocity is nan nan nan (limit is 6000) ERROR: Atom 4874 velocity is nan nan nan (limit is 6000) ERROR: Atom 4875 velocity is nan nan nan (limit is 6000) ERROR: Atom 745 velocity is nan nan nan (limit is 6000) ERROR: Atom 746 velocity is nan nan nan (limit is 6000) ERROR: Atom 747 velocity is nan nan nan (limit is 6000) ERROR: Atom 3067 velocity is nan nan nan (limit is 6000) ERROR: Atom 3068 velocity is nan nan nan (limit is 6000) ERROR: Atom 3069 velocity is nan nan nan (limit is 6000) ERROR: Atom 5596 velocity is nan nan nan (limit is 6000) ERROR: Atom 5597 velocity is nan nan nan (limit is 6000) ERROR: Atom 5598 velocity is nan nan nan (limit is 6000) ERROR: Atom 7108 velocity is nan nan nan (limit is 6000) ERROR: Atom 7109 velocity is nan nan nan (limit is 6000) ERROR: Atom 7110 velocity is nan nan nan (limit is 6000) ERROR: Atom 9089 velocity is nan nan nan (limit is 6000) ERROR: Atom 9090 velocity is nan nan nan (limit is 6000) ERROR: Atom 9091 velocity is nan nan nan (limit is 6000) ERROR: Atom 9231 velocity is nan nan nan (limit is 6000) ERROR: Atom 9232 velocity is nan nan nan (limit is 6000) ERROR: Atom 6232 velocity is nan nan nan (limit is 6000) ERROR: Atom 6233 velocity is nan nan nan (limit is 6000) ERROR: Atom 6234 velocity is nan nan nan (limit is 6000) ERROR: Atom 8587 velocity is nan nan nan (limit is 6000) ERROR: Atom 8588 velocity is nan nan nan (limit is 6000) ERROR: Atom 8589 velocity is nan nan nan (limit is 6000) ERROR: Atom 403 velocity is nan nan nan (limit is 6000) ERROR: Atom 404 velocity is nan nan nan (limit is 6000) ERROR: Atom 405 velocity is nan nan nan (limit is 6000) ERROR: Atom 7444 velocity is nan nan nan (limit is 6000) ERROR: Atom 7445 velocity is nan nan nan (limit is 6000) ERROR: Atom 7446 velocity is nan nan nan (limit is 6000) ERROR: Atom 6184 velocity is nan nan nan (limit is 6000) ERROR: Atom 6185 velocity is nan nan nan (limit is 6000) ERROR: Atom 6186 velocity is nan nan nan (limit is 6000) ERROR: Atom 3544 velocity is nan nan nan (limit is 6000) ERROR: Atom 3545 velocity is nan nan nan (limit is 6000) ERROR: Atom 3546 velocity is nan nan nan (limit is 6000) ERROR: Atom 1840 velocity is nan nan nan (limit is 6000) ERROR: Atom 1841 velocity is nan nan nan (limit is 6000) ERROR: Atom 1842 velocity is nan nan nan (limit is 6000) ERROR: Atom 4624 velocity is nan nan nan (limit is 6000) ERROR: Atom 4625 velocity is nan nan nan (limit is 6000) ERROR: Atom 4626 velocity is nan nan nan (limit is 6000) ERROR: Atom 8110 velocity is nan nan nan (limit is 6000) ERROR: Atom 8111 velocity is nan nan nan (limit is 6000) ERROR: Atom 8112 velocity is nan nan nan (limit is 6000) ERROR: Atom 8428 velocity is nan nan nan (limit is 6000) ERROR: Atom 8429 velocity is nan nan nan (limit is 6000) ERROR: Atom 8430 velocity is nan nan nan (limit is 6000) ERROR: Atom 7669 velocity is nan nan nan (limit is 6000) ERROR: Atom 7670 velocity is nan nan nan (limit is 6000) ERROR: Atom 7671 velocity is nan nan nan (limit is 6000) ERROR: Atom 6511 velocity is nan nan nan (limit is 6000) ERROR: Atom 6512 velocity is nan nan nan (limit is 6000) ERROR: Atom 6513 velocity is nan nan nan (limit is 6000) ERROR: Atom 952 velocity is nan nan nan (limit is 6000) ERROR: Atom 953 velocity is nan nan nan (limit is 6000) ERROR: Atom 954 velocity is nan nan nan (limit is 6000) ERROR: Atom 5449 velocity is nan nan nan (limit is 6000) ERROR: Atom 5450 velocity is nan nan nan (limit is 6000) ERROR: Atom 5451 velocity is nan nan nan (limit is 6000) ERROR: Atom 8665 velocity is nan nan nan (limit is 6000) ERROR: Atom 8666 velocity is nan nan nan (limit is 6000) ERROR: Atom 8667 velocity is nan nan nan (limit is 6000) ERROR: Atom 9092 velocity is nan nan nan (limit is 6000) ERROR: Atom 9093 velocity is nan nan nan (limit is 6000) ERROR: Atom 4636 velocity is nan nan nan (limit is 6000) ERROR: Atom 4637 velocity is nan nan nan (limit is 6000) ERROR: Atom 4638 velocity is nan nan nan (limit is 6000) ERROR: Atom 2029 velocity is nan nan nan (limit is 6000) ERROR: Atom 2030 velocity is nan nan nan (limit is 6000) ERROR: Atom 2031 velocity is nan nan nan (limit is 6000) ERROR: Atom 7099 velocity is nan nan nan (limit is 6000) ERROR: Atom 7100 velocity is nan nan nan (limit is 6000) ERROR: Atom 7101 velocity is nan nan nan (limit is 6000) ERROR: Atom 4801 velocity is nan nan nan (limit is 6000) ERROR: Atom 4802 velocity is nan nan nan (limit is 6000) ERROR: Atom 4803 velocity is nan nan nan (limit is 6000) ERROR: Atom 4789 velocity is nan nan nan (limit is 6000) ERROR: Atom 4790 velocity is nan nan nan (limit is 6000) ERROR: Atom 4791 velocity is nan nan nan (limit is 6000) ERROR: Atom 4177 velocity is nan nan nan (limit is 6000) ERROR: Atom 4178 velocity is nan nan nan (limit is 6000) ERROR: Atom 4179 velocity is nan nan nan (limit is 6000) ERROR: Atom 1942 velocity is nan nan nan (limit is 6000) ERROR: Atom 1943 velocity is nan nan nan (limit is 6000) ERROR: Atom 1944 velocity is nan nan nan (limit is 6000) ERROR: Atom 1201 velocity is nan nan nan (limit is 6000) ERROR: Atom 1202 velocity is nan nan nan (limit is 6000) ERROR: Atom 1203 velocity is nan nan nan (limit is 6000) ERROR: Atom 5644 velocity is nan nan nan (limit is 6000) ERROR: Atom 5645 velocity is nan nan nan (limit is 6000) ERROR: Atom 5646 velocity is nan nan nan (limit is 6000) ERROR: Atom 919 velocity is nan nan nan (limit is 6000) ERROR: Atom 920 velocity is nan nan nan (limit is 6000) ERROR: Atom 921 velocity is nan nan nan (limit is 6000) ERROR: Atom 757 velocity is nan nan nan (limit is 6000) ERROR: Atom 758 velocity is nan nan nan (limit is 6000) ERROR: Atom 759 velocity is nan nan nan (limit is 6000) ERROR: Atom 4078 velocity is nan nan nan (limit is 6000) ERROR: Atom 4079 velocity is nan nan nan (limit is 6000) ERROR: Atom 4080 velocity is nan nan nan (limit is 6000) ERROR: Atom 2425 velocity is nan nan nan (limit is 6000) ERROR: Atom 2426 velocity is nan nan nan (limit is 6000) ERROR: Atom 2427 velocity is nan nan nan (limit is 6000) ERROR: Atom 3949 velocity is nan nan nan (limit is 6000) ERROR: Atom 3950 velocity is nan nan nan (limit is 6000) ERROR: Atom 3951 velocity is nan nan nan (limit is 6000) ERROR: Atom 70 velocity is nan nan nan (limit is 6000) ERROR: Atom 71 velocity is nan nan nan (limit is 6000) ERROR: Atom 72 velocity is nan nan nan (limit is 6000) ERROR: Atom 445 velocity is nan nan nan (limit is 6000) ERROR: Atom 446 velocity is nan nan nan (limit is 6000) ERROR: Atom 447 velocity is nan nan nan (limit is 6000) ERROR: Atom 9013 velocity is nan nan nan (limit is 6000) ERROR: Atom 9014 velocity is nan nan nan (limit is 6000) ERROR: Atom 9015 velocity is nan nan nan (limit is 6000) ERROR: Atom 9220 velocity is nan nan nan (limit is 6000) ERROR: Atom 4702 velocity is nan nan nan (limit is 6000) ERROR: Atom 4703 velocity is nan nan nan (limit is 6000) ERROR: Atom 4704 velocity is nan nan nan (limit is 6000) ERROR: Atom 1957 velocity is nan nan nan (limit is 6000) ERROR: Atom 1958 velocity is nan nan nan (limit is 6000) ERROR: Atom 1959 velocity is nan nan nan (limit is 6000) ERROR: Atom 1084 velocity is nan nan nan (limit is 6000) ERROR: Atom 1085 velocity is nan nan nan (limit is 6000) ERROR: Atom 1086 velocity is nan nan nan (limit is 6000) ERROR: Atom 4762 velocity is nan nan nan (limit is 6000) ERROR: Atom 4763 velocity is nan nan nan (limit is 6000) ERROR: Atom 4764 velocity is nan nan nan (limit is 6000) ERROR: Atom 205 velocity is nan nan nan (limit is 6000) ERROR: Atom 206 velocity is nan nan nan (limit is 6000) ERROR: Atom 207 velocity is nan nan nan (limit is 6000) ERROR: Atom 8059 velocity is nan nan nan (limit is 6000) ERROR: Atom 8060 velocity is nan nan nan (limit is 6000) ERROR: Atom 8061 velocity is nan nan nan (limit is 6000) ERROR: Atom 3751 velocity is nan nan nan (limit is 6000) ERROR: Atom 3752 velocity is nan nan nan (limit is 6000) ERROR: Atom 3753 velocity is nan nan nan (limit is 6000) ERROR: Atom 856 velocity is nan nan nan (limit is 6000) ERROR: Atom 857 velocity is nan nan nan (limit is 6000) ERROR: Atom 858 velocity is nan nan nan (limit is 6000) ERROR: Atom 4186 velocity is nan nan nan (limit is 6000) ERROR: Atom 4187 velocity is nan nan nan (limit is 6000) ERROR: Atom 4188 velocity is nan nan nan (limit is 6000) ERROR: Atom 4174 velocity is nan nan nan (limit is 6000) ERROR: Atom 4175 velocity is nan nan nan (limit is 6000) ERROR: Atom 4176 velocity is nan nan nan (limit is 6000) ERROR: Atom 7729 velocity is nan nan nan (limit is 6000) ERROR: Atom 7730 velocity is nan nan nan (limit is 6000) ERROR: Atom 7731 velocity is nan nan nan (limit is 6000) ERROR: Atom 1528 velocity is nan nan nan (limit is 6000) ERROR: Atom 1529 velocity is nan nan nan (limit is 6000) ERROR: Atom 1530 velocity is nan nan nan (limit is 6000) ERROR: Atom 469 velocity is nan nan nan (limit is 6000) ERROR: Atom 470 velocity is nan nan nan (limit is 6000) ERROR: Atom 471 velocity is nan nan nan (limit is 6000) ERROR: Atom 7195 velocity is nan nan nan (limit is 6000) ERROR: Atom 7196 velocity is nan nan nan (limit is 6000) ERROR: Atom 7197 velocity is nan nan nan (limit is 6000) ERROR: Atom 1132 velocity is nan nan nan (limit is 6000) ERROR: Atom 1133 velocity is nan nan nan (limit is 6000) ERROR: Atom 1134 velocity is nan nan nan (limit is 6000) ERROR: Atom 3562 velocity is nan nan nan (limit is 6000) ERROR: Atom 3563 velocity is nan nan nan (limit is 6000) ERROR: Atom 3564 velocity is nan nan nan (limit is 6000) ERROR: Atom 1747 velocity is nan nan nan (limit is 6000) ERROR: Atom 1748 velocity is nan nan nan (limit is 6000) ERROR: Atom 1749 velocity is nan nan nan (limit is 6000) ERROR: Atom 8860 velocity is nan nan nan (limit is 6000) ERROR: Atom 8861 velocity is nan nan nan (limit is 6000) ERROR: Atom 8862 velocity is nan nan nan (limit is 6000) ERROR: Atom 3646 velocity is nan nan nan (limit is 6000) ERROR: Atom 3647 velocity is nan nan nan (limit is 6000) ERROR: Atom 3648 velocity is nan nan nan (limit is 6000) ERROR: Atom 325 velocity is nan nan nan (limit is 6000) ERROR: Atom 326 velocity is nan nan nan (limit is 6000) ERROR: Atom 327 velocity is nan nan nan (limit is 6000) ERROR: Atom 4180 velocity is nan nan nan (limit is 6000) ERROR: Atom 4181 velocity is nan nan nan (limit is 6000) ERROR: Atom 4182 velocity is nan nan nan (limit is 6000) ERROR: Atom 2887 velocity is nan nan nan (limit is 6000) ERROR: Atom 2888 velocity is nan nan nan (limit is 6000) ERROR: Atom 2889 velocity is nan nan nan (limit is 6000) ERROR: Atom 8668 velocity is nan nan nan (limit is 6000) ERROR: Atom 8669 velocity is nan nan nan (limit is 6000) ERROR: Atom 8670 velocity is nan nan nan (limit is 6000) ERROR: Atom 4405 velocity is nan nan nan (limit is 6000) ERROR: Atom 4406 velocity is nan nan nan (limit is 6000) ERROR: Atom 4407 velocity is nan nan nan (limit is 6000) ERROR: Atom 4780 velocity is nan nan nan (limit is 6000) ERROR: Atom 4781 velocity is nan nan nan (limit is 6000) ERROR: Atom 4782 velocity is nan nan nan (limit is 6000) ERROR: Atom 916 velocity is nan nan nan (limit is 6000) ERROR: Atom 917 velocity is nan nan nan (limit is 6000) ERROR: Atom 918 velocity is nan nan nan (limit is 6000) ERROR: Atom 8413 velocity is nan nan nan (limit is 6000) ERROR: Atom 8414 velocity is nan nan nan (limit is 6000) ERROR: Atom 8415 velocity is nan nan nan (limit is 6000) ERROR: Atom 3439 velocity is nan nan nan (limit is 6000) ERROR: Atom 3440 velocity is nan nan nan (limit is 6000) ERROR: Atom 3441 velocity is nan nan nan (limit is 6000) ERROR: Atom 2815 velocity is nan nan nan (limit is 6000) ERROR: Atom 2816 velocity is nan nan nan (limit is 6000) ERROR: Atom 2817 velocity is nan nan nan (limit is 6000) ERROR: Atom 1 velocity is nan nan nan (limit is 6000) ERROR: Atom 2 velocity is nan nan nan (limit is 6000) ERROR: Atom 3 velocity is nan nan nan (limit is 6000) ERROR: Atom 4474 velocity is nan nan nan (limit is 6000) ERROR: Atom 4475 velocity is nan nan nan (limit is 6000) ERROR: Atom 4476 velocity is nan nan nan (limit is 6000) ERROR: Atom 4588 velocity is nan nan nan (limit is 6000) ERROR: Atom 4589 velocity is nan nan nan (limit is 6000) ERROR: Atom 4590 velocity is nan nan nan (limit is 6000) ERROR: Atom 3088 velocity is nan nan nan (limit is 6000) ERROR: Atom 3089 velocity is nan nan nan (limit is 6000) ERROR: Atom 3090 velocity is nan nan nan (limit is 6000) ERROR: Atom 1984 velocity is nan nan nan (limit is 6000) ERROR: Atom 1985 velocity is nan nan nan (limit is 6000) ERROR: Atom 1986 velocity is nan nan nan (limit is 6000) ERROR: Atom 1564 velocity is nan nan nan (limit is 6000) ERROR: Atom 1565 velocity is nan nan nan (limit is 6000) ERROR: Atom 1566 velocity is nan nan nan (limit is 6000) ERROR: Atom 5476 velocity is nan nan nan (limit is 6000) ERROR: Atom 5477 velocity is nan nan nan (limit is 6000) ERROR: Atom 5478 velocity is nan nan nan (limit is 6000) ERROR: Atom 1642 velocity is nan nan nan (limit is 6000) ERROR: Atom 1643 velocity is nan nan nan (limit is 6000) ERROR: Atom 1644 velocity is nan nan nan (limit is 6000) ERROR: Atom 2935 velocity is nan nan nan (limit is 6000) ERROR: Atom 2936 velocity is nan nan nan (limit is 6000) ERROR: Atom 2937 velocity is nan nan nan (limit is 6000) ERROR: Atom 4918 velocity is nan nan nan (limit is 6000) ERROR: Atom 4919 velocity is nan nan nan (limit is 6000) ERROR: Atom 4920 velocity is nan nan nan (limit is 6000) ERROR: Atom 1588 velocity is nan nan nan (limit is 6000) ERROR: Atom 1589 velocity is nan nan nan (limit is 6000) ERROR: Atom 1590 velocity is nan nan nan (limit is 6000) ERROR: Atom 4960 velocity is nan nan nan (limit is 6000) ERROR: Atom 4961 velocity is nan nan nan (limit is 6000) ERROR: Atom 4962 velocity is nan nan nan (limit is 6000) ERROR: Atom 5641 velocity is nan nan nan (limit is 6000) ERROR: Atom 5642 velocity is nan nan nan (limit is 6000) ERROR: Atom 5643 velocity is nan nan nan (limit is 6000) ERROR: Atom 5203 velocity is nan nan nan (limit is 6000) ERROR: Atom 5204 velocity is nan nan nan (limit is 6000) ERROR: Atom 5205 velocity is nan nan nan (limit is 6000) ERROR: Atom 4096 velocity is nan nan nan (limit is 6000) ERROR: Atom 4097 velocity is nan nan nan (limit is 6000) ERROR: Atom 4098 velocity is nan nan nan (limit is 6000) ERROR: Atom 388 velocity is nan nan nan (limit is 6000) ERROR: Atom 389 velocity is nan nan nan (limit is 6000) ERROR: Atom 390 velocity is nan nan nan (limit is 6000) ERROR: Atom 6271 velocity is nan nan nan (limit is 6000) ERROR: Atom 6272 velocity is nan nan nan (limit is 6000) ERROR: Atom 6273 velocity is nan nan nan (limit is 6000) ERROR: Atom 493 velocity is nan nan nan (limit is 6000) ERROR: Atom 494 velocity is nan nan nan (limit is 6000) ERROR: Atom 495 velocity is nan nan nan (limit is 6000) ERROR: Atom 1558 velocity is nan nan nan (limit is 6000) ERROR: Atom 1559 velocity is nan nan nan (limit is 6000) ERROR: Atom 1560 velocity is nan nan nan (limit is 6000) ERROR: Atom 5602 velocity is nan nan nan (limit is 6000) ERROR: Atom 5603 velocity is nan nan nan (limit is 6000) ERROR: Atom 5604 velocity is nan nan nan (limit is 6000) ERROR: Atom 1090 velocity is nan nan nan (limit is 6000) ERROR: Atom 1091 velocity is nan nan nan (limit is 6000) ERROR: Atom 1092 velocity is nan nan nan (limit is 6000) ERROR: Atom 6370 velocity is nan nan nan (limit is 6000) ERROR: Atom 6371 velocity is nan nan nan (limit is 6000) ERROR: Atom 6372 velocity is nan nan nan (limit is 6000) ERROR: Atom 1486 velocity is nan nan nan (limit is 6000) ERROR: Atom 1487 velocity is nan nan nan (limit is 6000) ERROR: Atom 1488 velocity is nan nan nan (limit is 6000) ERROR: Atom 3868 velocity is nan nan nan (limit is 6000) ERROR: Atom 3869 velocity is nan nan nan (limit is 6000) ERROR: Atom 3870 velocity is nan nan nan (limit is 6000) ERROR: Atom 6586 velocity is nan nan nan (limit is 6000) ERROR: Atom 6587 velocity is nan nan nan (limit is 6000) ERROR: Atom 6588 velocity is nan nan nan (limit is 6000) ERROR: Atom 4120 velocity is nan nan nan (limit is 6000) ERROR: Atom 4121 velocity is nan nan nan (limit is 6000) ERROR: Atom 4122 velocity is nan nan nan (limit is 6000) ERROR: Atom 7318 velocity is nan nan nan (limit is 6000) ERROR: Atom 7319 velocity is nan nan nan (limit is 6000) ERROR: Atom 7320 velocity is nan nan nan (limit is 6000) ERROR: Atom 3916 velocity is nan nan nan (limit is 6000) ERROR: Atom 3917 velocity is nan nan nan (limit is 6000) ERROR: Atom 3918 velocity is nan nan nan (limit is 6000) ERROR: Atom 2605 velocity is nan nan nan (limit is 6000) ERROR: Atom 2606 velocity is nan nan nan (limit is 6000) ERROR: Atom 2607 velocity is nan nan nan (limit is 6000) ERROR: Atom 8329 velocity is nan nan nan (limit is 6000) ERROR: Atom 8330 velocity is nan nan nan (limit is 6000) ERROR: Atom 8331 velocity is nan nan nan (limit is 6000) ERROR: Atom 2464 velocity is nan nan nan (limit is 6000) ERROR: Atom 2465 velocity is nan nan nan (limit is 6000) ERROR: Atom 2466 velocity is nan nan nan (limit is 6000) ERROR: Atom 529 velocity is nan nan nan (limit is 6000) ERROR: Atom 530 velocity is nan nan nan (limit is 6000) ERROR: Atom 531 velocity is nan nan nan (limit is 6000) ERROR: Atom 4768 velocity is nan nan nan (limit is 6000) ERROR: Atom 4769 velocity is nan nan nan (limit is 6000) ERROR: Atom 4770 velocity is nan nan nan (limit is 6000) ERROR: Atom 9076 velocity is nan nan nan (limit is 6000) ERROR: Atom 2410 velocity is nan nan nan (limit is 6000) ERROR: Atom 2411 velocity is nan nan nan (limit is 6000) ERROR: Atom 2412 velocity is nan nan nan (limit is 6000) ERROR: Atom 2932 velocity is nan nan nan (limit is 6000) ERROR: Atom 2933 velocity is nan nan nan (limit is 6000) ERROR: Atom 2934 velocity is nan nan nan (limit is 6000) ERROR: Atom 9019 velocity is nan nan nan (limit is 6000) ERROR: Atom 9020 velocity is nan nan nan (limit is 6000) ERROR: Atom 9021 velocity is nan nan nan (limit is 6000) ERROR: Atom 2962 velocity is nan nan nan (limit is 6000) ERROR: Atom 2963 velocity is nan nan nan (limit is 6000) ERROR: Atom 2964 velocity is nan nan nan (limit is 6000) ERROR: Atom 5266 velocity is nan nan nan (limit is 6000) ERROR: Atom 5267 velocity is nan nan nan (limit is 6000) ERROR: Atom 5268 velocity is nan nan nan (limit is 6000) ERROR: Atom 5422 velocity is nan nan nan (limit is 6000) ERROR: Atom 5423 velocity is nan nan nan (limit is 6000) ERROR: Atom 5424 velocity is nan nan nan (limit is 6000) ERROR: Atom 247 velocity is nan nan nan (limit is 6000) ERROR: Atom 248 velocity is nan nan nan (limit is 6000) ERROR: Atom 249 velocity is nan nan nan (limit is 6000) ERROR: Atom 2131 velocity is nan nan nan (limit is 6000) ERROR: Atom 2132 velocity is nan nan nan (limit is 6000) ERROR: Atom 2133 velocity is nan nan nan (limit is 6000) ERROR: Atom 4318 velocity is nan nan nan (limit is 6000) ERROR: Atom 4319 velocity is nan nan nan (limit is 6000) ERROR: Atom 4320 velocity is nan nan nan (limit is 6000) ERROR: Atom 232 velocity is nan nan nan (limit is 6000) ERROR: Atom 233 velocity is nan nan nan (limit is 6000) ERROR: Atom 234 velocity is nan nan nan (limit is 6000) ERROR: Atom 928 velocity is nan nan nan (limit is 6000) ERROR: Atom 929 velocity is nan nan nan (limit is 6000) ERROR: Atom 930 velocity is nan nan nan (limit is 6000) ERROR: Atom 5236 velocity is nan nan nan (limit is 6000) ERROR: Atom 5237 velocity is nan nan nan (limit is 6000) ERROR: Atom 5238 velocity is nan nan nan (limit is 6000) ERROR: Atom 3514 velocity is nan nan nan (limit is 6000) ERROR: Atom 3515 velocity is nan nan nan (limit is 6000) ERROR: Atom 3516 velocity is nan nan nan (limit is 6000) ERROR: Atom 8689 velocity is nan nan nan (limit is 6000) ERROR: Atom 8690 velocity is nan nan nan (limit is 6000) ERROR: Atom 8691 velocity is nan nan nan (limit is 6000) ERROR: Atom 8917 velocity is nan nan nan (limit is 6000) ERROR: Atom 8918 velocity is nan nan nan (limit is 6000) ERROR: Atom 8919 velocity is nan nan nan (limit is 6000) ERROR: Atom 6253 velocity is nan nan nan (limit is 6000) ERROR: Atom 6254 velocity is nan nan nan (limit is 6000) ERROR: Atom 6255 velocity is nan nan nan (limit is 6000) ERROR: Atom 8215 velocity is nan nan nan (limit is 6000) ERROR: Atom 8216 velocity is nan nan nan (limit is 6000) ERROR: Atom 8217 velocity is nan nan nan (limit is 6000) ERROR: Atom 4462 velocity is nan nan nan (limit is 6000) ERROR: Atom 4463 velocity is nan nan nan (limit is 6000) ERROR: Atom 4464 velocity is nan nan nan (limit is 6000) ERROR: Atom 8227 velocity is nan nan nan (limit is 6000) ERROR: Atom 8228 velocity is nan nan nan (limit is 6000) ERROR: Atom 8229 velocity is nan nan nan (limit is 6000) ERROR: Atom 1225 velocity is nan nan nan (limit is 6000) ERROR: Atom 1226 velocity is nan nan nan (limit is 6000) ERROR: Atom 1227 velocity is nan nan nan (limit is 6000) ERROR: Atom 1774 velocity is nan nan nan (limit is 6000) ERROR: Atom 1775 velocity is nan nan nan (limit is 6000) ERROR: Atom 1776 velocity is nan nan nan (limit is 6000) ERROR: Atom 415 velocity is nan nan nan (limit is 6000) ERROR: Atom 416 velocity is nan nan nan (limit is 6000) ERROR: Atom 417 velocity is nan nan nan (limit is 6000) ERROR: Atom 4363 velocity is nan nan nan (limit is 6000) ERROR: Atom 4364 velocity is nan nan nan (limit is 6000) ERROR: Atom 4365 velocity is nan nan nan (limit is 6000) ERROR: Atom 427 velocity is nan nan nan (limit is 6000) ERROR: Atom 428 velocity is nan nan nan (limit is 6000) ERROR: Atom 429 velocity is nan nan nan (limit is 6000) ERROR: Atom 4696 velocity is nan nan nan (limit is 6000) ERROR: Atom 4697 velocity is nan nan nan (limit is 6000) ERROR: Atom 4698 velocity is nan nan nan (limit is 6000) ERROR: Atom 1684 velocity is nan nan nan (limit is 6000) ERROR: Atom 1685 velocity is nan nan nan (limit is 6000) ERROR: Atom 1686 velocity is nan nan nan (limit is 6000) ERROR: Atom 4717 velocity is nan nan nan (limit is 6000) ERROR: Atom 4718 velocity is nan nan nan (limit is 6000) ERROR: Atom 4719 velocity is nan nan nan (limit is 6000) ERROR: Atom 8479 velocity is nan nan nan (limit is 6000) ERROR: Atom 8480 velocity is nan nan nan (limit is 6000) ERROR: Atom 8481 velocity is nan nan nan (limit is 6000) ERROR: Atom 406 velocity is nan nan nan (limit is 6000) ERROR: Atom 407 velocity is nan nan nan (limit is 6000) ERROR: Atom 408 velocity is nan nan nan (limit is 6000) ERROR: Atom 8437 velocity is nan nan nan (limit is 6000) ERROR: Atom 8438 velocity is nan nan nan (limit is 6000) ERROR: Atom 8439 velocity is nan nan nan (limit is 6000) ERROR: Atom 1288 velocity is nan nan nan (limit is 6000) ERROR: Atom 1289 velocity is nan nan nan (limit is 6000) ERROR: Atom 1290 velocity is nan nan nan (limit is 6000) ERROR: Atom 8659 velocity is nan nan nan (limit is 6000) ERROR: Atom 8660 velocity is nan nan nan (limit is 6000) ERROR: Atom 8661 velocity is nan nan nan (limit is 6000) ERROR: Atom 4015 velocity is nan nan nan (limit is 6000) ERROR: Atom 4016 velocity is nan nan nan (limit is 6000) ERROR: Atom 4017 velocity is nan nan nan (limit is 6000) ERROR: Atom 10 velocity is nan nan nan (limit is 6000) ERROR: Atom 11 velocity is nan nan nan (limit is 6000) ERROR: Atom 12 velocity is nan nan nan (limit is 6000) ERROR: Atom 40 velocity is nan nan nan (limit is 6000) ERROR: Atom 41 velocity is nan nan nan (limit is 6000) ERROR: Atom 42 velocity is nan nan nan (limit is 6000) ERROR: Atom 94 velocity is nan nan nan (limit is 6000) ERROR: Atom 95 velocity is nan nan nan (limit is 6000) ERROR: Atom 96 velocity is nan nan nan (limit is 6000) ERROR: Atom 1768 velocity is nan nan nan (limit is 6000) ERROR: Atom 1769 velocity is nan nan nan (limit is 6000) ERROR: Atom 1770 velocity is nan nan nan (limit is 6000) ERROR: Atom 4507 velocity is nan nan nan (limit is 6000) ERROR: Atom 4508 velocity is nan nan nan (limit is 6000) ERROR: Atom 4509 velocity is nan nan nan (limit is 6000) ERROR: Atom 4000 velocity is nan nan nan (limit is 6000) ERROR: Atom 4001 velocity is nan nan nan (limit is 6000) ERROR: Atom 4002 velocity is nan nan nan (limit is 6000) ERROR: Atom 6355 velocity is nan nan nan (limit is 6000) ERROR: Atom 6356 velocity is nan nan nan (limit is 6000) ERROR: Atom 6357 velocity is nan nan nan (limit is 6000) ERROR: Atom 1516 velocity is nan nan nan (limit is 6000) ERROR: Atom 1517 velocity is nan nan nan (limit is 6000) ERROR: Atom 1518 velocity is nan nan nan (limit is 6000) ERROR: Atom 481 velocity is nan nan nan (limit is 6000) ERROR: Atom 482 velocity is nan nan nan (limit is 6000) ERROR: Atom 483 velocity is nan nan nan (limit is 6000) ERROR: Atom 6865 velocity is nan nan nan (limit is 6000) ERROR: Atom 6866 velocity is nan nan nan (limit is 6000) ERROR: Atom 6867 velocity is nan nan nan (limit is 6000) ERROR: Atom 6604 velocity is nan nan nan (limit is 6000) ERROR: Atom 6605 velocity is nan nan nan (limit is 6000) ERROR: Atom 6606 velocity is nan nan nan (limit is 6000) ERROR: Atom 8539 velocity is nan nan nan (limit is 6000) ERROR: Atom 8540 velocity is nan nan nan (limit is 6000) ERROR: Atom 8541 velocity is nan nan nan (limit is 6000) ERROR: Atom 1465 velocity is nan nan nan (limit is 6000) ERROR: Atom 1466 velocity is nan nan nan (limit is 6000) ERROR: Atom 1467 velocity is nan nan nan (limit is 6000) ERROR: Atom 1186 velocity is nan nan nan (limit is 6000) ERROR: Atom 1187 velocity is nan nan nan (limit is 6000) ERROR: Atom 1188 velocity is nan nan nan (limit is 6000) ERROR: Atom 1069 velocity is nan nan nan (limit is 6000) ERROR: Atom 1070 velocity is nan nan nan (limit is 6000) ERROR: Atom 1071 velocity is nan nan nan (limit is 6000) ERROR: Atom 5803 velocity is nan nan nan (limit is 6000) ERROR: Atom 5804 velocity is nan nan nan (limit is 6000) ERROR: Atom 5805 velocity is nan nan nan (limit is 6000) ERROR: Atom 2806 velocity is nan nan nan (limit is 6000) ERROR: Atom 2807 velocity is nan nan nan (limit is 6000) ERROR: Atom 2808 velocity is nan nan nan (limit is 6000) ERROR: Atom 1891 velocity is nan nan nan (limit is 6000) ERROR: Atom 1892 velocity is nan nan nan (limit is 6000) ERROR: Atom 1893 velocity is nan nan nan (limit is 6000) ERROR: Atom 5371 velocity is nan nan nan (limit is 6000) ERROR: Atom 5372 velocity is nan nan nan (limit is 6000) ERROR: Atom 5373 velocity is nan nan nan (limit is 6000) ERROR: Atom 5518 velocity is nan nan nan (limit is 6000) ERROR: Atom 5519 velocity is nan nan nan (limit is 6000) ERROR: Atom 5520 velocity is nan nan nan (limit is 6000) ERROR: Atom 2977 velocity is nan nan nan (limit is 6000) ERROR: Atom 2978 velocity is nan nan nan (limit is 6000) ERROR: Atom 2979 velocity is nan nan nan (limit is 6000) ERROR: Atom 2299 velocity is nan nan nan (limit is 6000) ERROR: Atom 2300 velocity is nan nan nan (limit is 6000) ERROR: Atom 2301 velocity is nan nan nan (limit is 6000) ERROR: Atom 2581 velocity is nan nan nan (limit is 6000) ERROR: Atom 2582 velocity is nan nan nan (limit is 6000) ERROR: Atom 2583 velocity is nan nan nan (limit is 6000) ERROR: Atom 2032 velocity is nan nan nan (limit is 6000) ERROR: Atom 2033 velocity is nan nan nan (limit is 6000) ERROR: Atom 2034 velocity is nan nan nan (limit is 6000) ERROR: Atom 5374 velocity is nan nan nan (limit is 6000) ERROR: Atom 5375 velocity is nan nan nan (limit is 6000) ERROR: Atom 5376 velocity is nan nan nan (limit is 6000) ERROR: Atom 9218 velocity is nan nan nan (limit is 6000) ERROR: Atom 9219 velocity is nan nan nan (limit is 6000) ERROR: Atom 4324 velocity is nan nan nan (limit is 6000) ERROR: Atom 4325 velocity is nan nan nan (limit is 6000) ERROR: Atom 4326 velocity is nan nan nan (limit is 6000) ERROR: Atom 4 velocity is nan nan nan (limit is 6000) ERROR: Atom 5 velocity is nan nan nan (limit is 6000) ERROR: Atom 6 velocity is nan nan nan (limit is 6000) ERROR: Atom 2065 velocity is nan nan nan (limit is 6000) ERROR: Atom 2066 velocity is nan nan nan (limit is 6000) ERROR: Atom 2067 velocity is nan nan nan (limit is 6000) ERROR: Atom 2578 velocity is nan nan nan (limit is 6000) ERROR: Atom 2579 velocity is nan nan nan (limit is 6000) ERROR: Atom 2580 velocity is nan nan nan (limit is 6000) ERROR: Atom 2320 velocity is nan nan nan (limit is 6000) ERROR: Atom 2321 velocity is nan nan nan (limit is 6000) ERROR: Atom 2322 velocity is nan nan nan (limit is 6000) ERROR: Atom 5005 velocity is nan nan nan (limit is 6000) ERROR: Atom 5006 velocity is nan nan nan (limit is 6000) ERROR: Atom 5007 velocity is nan nan nan (limit is 6000) ERROR: Atom 2833 velocity is nan nan nan (limit is 6000) ERROR: Atom 2834 velocity is nan nan nan (limit is 6000) ERROR: Atom 2835 velocity is nan nan nan (limit is 6000) ERROR: Atom 6484 velocity is nan nan nan (limit is 6000) ERROR: Atom 6485 velocity is nan nan nan (limit is 6000) ERROR: Atom 6486 velocity is nan nan nan (limit is 6000) ERROR: Atom 2941 velocity is nan nan nan (limit is 6000) ERROR: Atom 2942 velocity is nan nan nan (limit is 6000) ERROR: Atom 2943 velocity is nan nan nan (limit is 6000) ERROR: Atom 991 velocity is nan nan nan (limit is 6000) ERROR: Atom 992 velocity is nan nan nan (limit is 6000) ERROR: Atom 993 velocity is nan nan nan (limit is 6000) ERROR: Atom 3553 velocity is nan nan nan (limit is 6000) ERROR: Atom 3554 velocity is nan nan nan (limit is 6000) ERROR: Atom 3555 velocity is nan nan nan (limit is 6000) ERROR: Atom 5647 velocity is nan nan nan (limit is 6000) ERROR: Atom 5648 velocity is nan nan nan (limit is 6000) ERROR: Atom 5649 velocity is nan nan nan (limit is 6000) ERROR: Atom 3217 velocity is nan nan nan (limit is 6000) ERROR: Atom 3218 velocity is nan nan nan (limit is 6000) ERROR: Atom 3219 velocity is nan nan nan (limit is 6000) ERROR: Atom 5830 velocity is nan nan nan (limit is 6000) ERROR: Atom 5831 velocity is nan nan nan (limit is 6000) ERROR: Atom 5832 velocity is nan nan nan (limit is 6000) ERROR: Atom 8050 velocity is nan nan nan (limit is 6000) ERROR: Atom 8051 velocity is nan nan nan (limit is 6000) ERROR: Atom 8052 velocity is nan nan nan (limit is 6000) ERROR: Atom 7237 velocity is nan nan nan (limit is 6000) ERROR: Atom 7238 velocity is nan nan nan (limit is 6000) ERROR: Atom 7239 velocity is nan nan nan (limit is 6000) ERROR: Atom 4558 velocity is nan nan nan (limit is 6000) ERROR: Atom 4559 velocity is nan nan nan (limit is 6000) ERROR: Atom 4560 velocity is nan nan nan (limit is 6000) ERROR: Atom 3796 velocity is nan nan nan (limit is 6000) ERROR: Atom 3797 velocity is nan nan nan (limit is 6000) ERROR: Atom 3798 velocity is nan nan nan (limit is 6000) ERROR: Atom 5140 velocity is nan nan nan (limit is 6000) ERROR: Atom 5141 velocity is nan nan nan (limit is 6000) ERROR: Atom 5142 velocity is nan nan nan (limit is 6000) ERROR: Atom 8371 velocity is nan nan nan (limit is 6000) ERROR: Atom 8372 velocity is nan nan nan (limit is 6000) ERROR: Atom 8373 velocity is nan nan nan (limit is 6000) ERROR: Atom 6439 velocity is nan nan nan (limit is 6000) ERROR: Atom 6440 velocity is nan nan nan (limit is 6000) ERROR: Atom 6441 velocity is nan nan nan (limit is 6000) ERROR: Atom 1423 velocity is nan nan nan (limit is 6000) ERROR: Atom 1424 velocity is nan nan nan (limit is 6000) ERROR: Atom 1425 velocity is nan nan nan (limit is 6000) ERROR: Atom 9229 velocity is nan nan nan (limit is 6000) ERROR: Atom 9230 velocity is nan nan nan (limit is 6000) ERROR: Atom 9225 velocity is nan nan nan (limit is 6000) ERROR: Atom 9226 velocity is nan nan nan (limit is 6000) ERROR: Atom 7876 velocity is nan nan nan (limit is 6000) ERROR: Atom 7877 velocity is nan nan nan (limit is 6000) ERROR: Atom 7878 velocity is nan nan nan (limit is 6000) ERROR: Atom 5887 velocity is nan nan nan (limit is 6000) ERROR: Atom 5888 velocity is nan nan nan (limit is 6000) ERROR: Atom 5889 velocity is nan nan nan (limit is 6000) ERROR: Atom 2305 velocity is nan nan nan (limit is 6000) ERROR: Atom 2306 velocity is nan nan nan (limit is 6000) ERROR: Atom 2307 velocity is nan nan nan (limit is 6000) ERROR: Atom 7747 velocity is nan nan nan (limit is 6000) ERROR: Atom 7748 velocity is nan nan nan (limit is 6000) ERROR: Atom 7749 velocity is nan nan nan (limit is 6000) ERROR: Atom 7117 velocity is nan nan nan (limit is 6000) ERROR: Atom 7118 velocity is nan nan nan (limit is 6000) ERROR: Atom 7119 velocity is nan nan nan (limit is 6000) ERROR: Atom 535 velocity is nan nan nan (limit is 6000) ERROR: Atom 536 velocity is nan nan nan (limit is 6000) ERROR: Atom 537 velocity is nan nan nan (limit is 6000) ERROR: Atom 4207 velocity is nan nan nan (limit is 6000) ERROR: Atom 4208 velocity is nan nan nan (limit is 6000) ERROR: Atom 4209 velocity is nan nan nan (limit is 6000) ERROR: Atom 442 velocity is nan nan nan (limit is 6000) ERROR: Atom 443 velocity is nan nan nan (limit is 6000) ERROR: Atom 444 velocity is nan nan nan (limit is 6000) ERROR: Atom 1534 velocity is nan nan nan (limit is 6000) ERROR: Atom 1535 velocity is nan nan nan (limit is 6000) ERROR: Atom 1536 velocity is nan nan nan (limit is 6000) ERROR: Atom 5857 velocity is nan nan nan (limit is 6000) ERROR: Atom 5858 velocity is nan nan nan (limit is 6000) ERROR: Atom 5859 velocity is nan nan nan (limit is 6000) ERROR: Atom 2704 velocity is nan nan nan (limit is 6000) ERROR: Atom 2705 velocity is nan nan nan (limit is 6000) ERROR: Atom 2706 velocity is nan nan nan (limit is 6000) ERROR: Atom 592 velocity is nan nan nan (limit is 6000) ERROR: Atom 593 velocity is nan nan nan (limit is 6000) ERROR: Atom 594 velocity is nan nan nan (limit is 6000) ERROR: Atom 8017 velocity is nan nan nan (limit is 6000) ERROR: Atom 8018 velocity is nan nan nan (limit is 6000) ERROR: Atom 8019 velocity is nan nan nan (limit is 6000) ERROR: Atom 4372 velocity is nan nan nan (limit is 6000) ERROR: Atom 4373 velocity is nan nan nan (limit is 6000) ERROR: Atom 4374 velocity is nan nan nan (limit is 6000) ERROR: Atom 553 velocity is nan nan nan (limit is 6000) ERROR: Atom 554 velocity is nan nan nan (limit is 6000) ERROR: Atom 555 velocity is nan nan nan (limit is 6000) ERROR: Atom 1315 velocity is nan nan nan (limit is 6000) ERROR: Atom 1316 velocity is nan nan nan (limit is 6000) ERROR: Atom 1317 velocity is nan nan nan (limit is 6000) ERROR: Atom 5104 velocity is nan nan nan (limit is 6000) ERROR: Atom 5105 velocity is nan nan nan (limit is 6000) ERROR: Atom 5106 velocity is nan nan nan (limit is 6000) ERROR: Atom 2740 velocity is nan nan nan (limit is 6000) ERROR: Atom 2741 velocity is nan nan nan (limit is 6000) ERROR: Atom 2742 velocity is nan nan nan (limit is 6000) ERROR: Atom 5011 velocity is nan nan nan (limit is 6000) ERROR: Atom 5012 velocity is nan nan nan (limit is 6000) ERROR: Atom 5013 velocity is nan nan nan (limit is 6000) ERROR: Atom 8230 velocity is nan nan nan (limit is 6000) ERROR: Atom 8231 velocity is nan nan nan (limit is 6000) ERROR: Atom 8232 velocity is nan nan nan (limit is 6000) ERROR: Atom 5593 velocity is nan nan nan (limit is 6000) ERROR: Atom 5594 velocity is nan nan nan (limit is 6000) ERROR: Atom 5595 velocity is nan nan nan (limit is 6000) ERROR: Atom 2593 velocity is nan nan nan (limit is 6000) ERROR: Atom 2594 velocity is nan nan nan (limit is 6000) ERROR: Atom 2595 velocity is nan nan nan (limit is 6000) ERROR: Atom 2599 velocity is nan nan nan (limit is 6000) ERROR: Atom 2600 velocity is nan nan nan (limit is 6000) ERROR: Atom 2601 velocity is nan nan nan (limit is 6000) ERROR: Atom 6019 velocity is nan nan nan (limit is 6000) ERROR: Atom 6020 velocity is nan nan nan (limit is 6000) ERROR: Atom 6021 velocity is nan nan nan (limit is 6000) ERROR: Atom 811 velocity is nan nan nan (limit is 6000) ERROR: Atom 812 velocity is nan nan nan (limit is 6000) ERROR: Atom 813 velocity is nan nan nan (limit is 6000) ERROR: Atom 8047 velocity is nan nan nan (limit is 6000) ERROR: Atom 8048 velocity is nan nan nan (limit is 6000) ERROR: Atom 8049 velocity is nan nan nan (limit is 6000) ERROR: Atom 6619 velocity is nan nan nan (limit is 6000) ERROR: Atom 6620 velocity is nan nan nan (limit is 6000) ERROR: Atom 6621 velocity is nan nan nan (limit is 6000) ERROR: Atom 3736 velocity is nan nan nan (limit is 6000) ERROR: Atom 3737 velocity is nan nan nan (limit is 6000) ERROR: Atom 3738 velocity is nan nan nan (limit is 6000) ERROR: Atom 4927 velocity is nan nan nan (limit is 6000) ERROR: Atom 4928 velocity is nan nan nan (limit is 6000) ERROR: Atom 4929 velocity is nan nan nan (limit is 6000) ERROR: Atom 3814 velocity is nan nan nan (limit is 6000) ERROR: Atom 3815 velocity is nan nan nan (limit is 6000) ERROR: Atom 3816 velocity is nan nan nan (limit is 6000) ERROR: Atom 5530 velocity is nan nan nan (limit is 6000) ERROR: Atom 5531 velocity is nan nan nan (limit is 6000) ERROR: Atom 5532 velocity is nan nan nan (limit is 6000) ERROR: Atom 703 velocity is nan nan nan (limit is 6000) ERROR: Atom 704 velocity is nan nan nan (limit is 6000) ERROR: Atom 705 velocity is nan nan nan (limit is 6000) ERROR: Atom 337 velocity is nan nan nan (limit is 6000) ERROR: Atom 338 velocity is nan nan nan (limit is 6000) ERROR: Atom 339 velocity is nan nan nan (limit is 6000) ERROR: Atom 1381 velocity is nan nan nan (limit is 6000) ERROR: Atom 1382 velocity is nan nan nan (limit is 6000) ERROR: Atom 1383 velocity is nan nan nan (limit is 6000) ERROR: Atom 3490 velocity is nan nan nan (limit is 6000) ERROR: Atom 3491 velocity is nan nan nan (limit is 6000) ERROR: Atom 3492 velocity is nan nan nan (limit is 6000) ERROR: Atom 6388 velocity is nan nan nan (limit is 6000) ERROR: Atom 6389 velocity is nan nan nan (limit is 6000) ERROR: Atom 6390 velocity is nan nan nan (limit is 6000) ERROR: Atom 8692 velocity is nan nan nan (limit is 6000) ERROR: Atom 8693 velocity is nan nan nan (limit is 6000) ERROR: Atom 8694 velocity is nan nan nan (limit is 6000) ERROR: Atom 1105 velocity is nan nan nan (limit is 6000) ERROR: Atom 1106 velocity is nan nan nan (limit is 6000) ERROR: Atom 1107 velocity is nan nan nan (limit is 6000) ERROR: Atom 4354 velocity is nan nan nan (limit is 6000) ERROR: Atom 4355 velocity is nan nan nan (limit is 6000) ERROR: Atom 4356 velocity is nan nan nan (limit is 6000) ERROR: Atom 2893 velocity is nan nan nan (limit is 6000) ERROR: Atom 2894 velocity is nan nan nan (limit is 6000) ERROR: Atom 2895 velocity is nan nan nan (limit is 6000) ERROR: Atom 5971 velocity is nan nan nan (limit is 6000) ERROR: Atom 5972 velocity is nan nan nan (limit is 6000) ERROR: Atom 5973 velocity is nan nan nan (limit is 6000) ERROR: Atom 6964 velocity is nan nan nan (limit is 6000) ERROR: Atom 6965 velocity is nan nan nan (limit is 6000) ERROR: Atom 6966 velocity is nan nan nan (limit is 6000) ERROR: Atom 1807 velocity is nan nan nan (limit is 6000) ERROR: Atom 1808 velocity is nan nan nan (limit is 6000) ERROR: Atom 1809 velocity is nan nan nan (limit is 6000) ERROR: Atom 724 velocity is nan nan nan (limit is 6000) ERROR: Atom 725 velocity is nan nan nan (limit is 6000) ERROR: Atom 726 velocity is nan nan nan (limit is 6000) ERROR: Atom 6571 velocity is nan nan nan (limit is 6000) ERROR: Atom 6572 velocity is nan nan nan (limit is 6000) ERROR: Atom 6573 velocity is nan nan nan (limit is 6000) ERROR: Atom 9214 velocity is nan nan nan (limit is 6000) ERROR: Atom 9215 velocity is nan nan nan (limit is 6000) ERROR: Atom 8950 velocity is nan nan nan (limit is 6000) ERROR: Atom 8951 velocity is nan nan nan (limit is 6000) ERROR: Atom 8952 velocity is nan nan nan (limit is 6000) ERROR: Atom 5155 velocity is nan nan nan (limit is 6000) ERROR: Atom 5156 velocity is nan nan nan (limit is 6000) ERROR: Atom 5157 velocity is nan nan nan (limit is 6000) ERROR: Atom 8296 velocity is nan nan nan (limit is 6000) ERROR: Atom 8297 velocity is nan nan nan (limit is 6000) ERROR: Atom 8298 velocity is nan nan nan (limit is 6000) ERROR: Atom 8674 velocity is nan nan nan (limit is 6000) ERROR: Atom 8675 velocity is nan nan nan (limit is 6000) ERROR: Atom 8676 velocity is nan nan nan (limit is 6000) ERROR: Atom 7792 velocity is nan nan nan (limit is 6000) ERROR: Atom 7793 velocity is nan nan nan (limit is 6000) ERROR: Atom 7794 velocity is nan nan nan (limit is 6000) ERROR: Atom 8179 velocity is nan nan nan (limit is 6000) ERROR: Atom 8180 velocity is nan nan nan (limit is 6000) ERROR: Atom 8181 velocity is nan nan nan (limit is 6000) ERROR: Atom 3349 velocity is nan nan nan (limit is 6000) ERROR: Atom 3350 velocity is nan nan nan (limit is 6000) ERROR: Atom 3351 velocity is nan nan nan (limit is 6000) ERROR: Atom 6055 velocity is nan nan nan (limit is 6000) ERROR: Atom 6056 velocity is nan nan nan (limit is 6000) ERROR: Atom 6057 velocity is nan nan nan (limit is 6000) ERROR: Atom 1213 velocity is nan nan nan (limit is 6000) ERROR: Atom 1214 velocity is nan nan nan (limit is 6000) ERROR: Atom 1215 velocity is nan nan nan (limit is 6000) ERROR: Atom 5095 velocity is nan nan nan (limit is 6000) ERROR: Atom 5096 velocity is nan nan nan (limit is 6000) ERROR: Atom 5097 velocity is nan nan nan (limit is 6000) ERROR: Atom 1459 velocity is nan nan nan (limit is 6000) ERROR: Atom 1460 velocity is nan nan nan (limit is 6000) ERROR: Atom 1461 velocity is nan nan nan (limit is 6000) ERROR: Atom 8128 velocity is nan nan nan (limit is 6000) ERROR: Atom 8129 velocity is nan nan nan (limit is 6000) ERROR: Atom 8130 velocity is nan nan nan (limit is 6000) ERROR: Atom 4396 velocity is nan nan nan (limit is 6000) ERROR: Atom 4397 velocity is nan nan nan (limit is 6000) ERROR: Atom 4398 velocity is nan nan nan (limit is 6000) ERROR: Atom 7378 velocity is nan nan nan (limit is 6000) ERROR: Atom 7379 velocity is nan nan nan (limit is 6000) ERROR: Atom 7380 velocity is nan nan nan (limit is 6000) ERROR: Atom 2716 velocity is nan nan nan (limit is 6000) ERROR: Atom 2717 velocity is nan nan nan (limit is 6000) ERROR: Atom 2718 velocity is nan nan nan (limit is 6000) ERROR: Atom 3427 velocity is nan nan nan (limit is 6000) ERROR: Atom 3428 velocity is nan nan nan (limit is 6000) ERROR: Atom 3429 velocity is nan nan nan (limit is 6000) ERROR: Atom 7753 velocity is nan nan nan (limit is 6000) ERROR: Atom 7754 velocity is nan nan nan (limit is 6000) ERROR: Atom 7755 velocity is nan nan nan (limit is 6000) ERROR: Atom 1234 velocity is nan nan nan (limit is 6000) ERROR: Atom 1235 velocity is nan nan nan (limit is 6000) ERROR: Atom 1236 velocity is nan nan nan (limit is 6000) ERROR: Atom 385 velocity is nan nan nan (limit is 6000) ERROR: Atom 386 velocity is nan nan nan (limit is 6000) ERROR: Atom 387 velocity is nan nan nan (limit is 6000) ERROR: Atom 1966 velocity is nan nan nan (limit is 6000) ERROR: Atom 1967 velocity is nan nan nan (limit is 6000) ERROR: Atom 1968 velocity is nan nan nan (limit is 6000) ERROR: Atom 6952 velocity is nan nan nan (limit is 6000) ERROR: Atom 6953 velocity is nan nan nan (limit is 6000) ERROR: Atom 6954 velocity is nan nan nan (limit is 6000) ERROR: Atom 430 velocity is nan nan nan (limit is 6000) ERROR: Atom 431 velocity is nan nan nan (limit is 6000) ERROR: Atom 432 velocity is nan nan nan (limit is 6000) ERROR: Atom 3343 velocity is nan nan nan (limit is 6000) ERROR: Atom 3344 velocity is nan nan nan (limit is 6000) ERROR: Atom 3345 velocity is nan nan nan (limit is 6000) ERROR: Atom 1585 velocity is nan nan nan (limit is 6000) ERROR: Atom 1586 velocity is nan nan nan (limit is 6000) ERROR: Atom 1587 velocity is nan nan nan (limit is 6000) ERROR: Atom 4306 velocity is nan nan nan (limit is 6000) ERROR: Atom 4307 velocity is nan nan nan (limit is 6000) ERROR: Atom 4308 velocity is nan nan nan (limit is 6000) ERROR: Atom 2347 velocity is nan nan nan (limit is 6000) ERROR: Atom 2348 velocity is nan nan nan (limit is 6000) ERROR: Atom 2349 velocity is nan nan nan (limit is 6000) ERROR: Atom 4189 velocity is nan nan nan (limit is 6000) ERROR: Atom 4190 velocity is nan nan nan (limit is 6000) ERROR: Atom 4191 velocity is nan nan nan (limit is 6000) ERROR: Atom 6760 velocity is nan nan nan (limit is 6000) ERROR: Atom 6761 velocity is nan nan nan (limit is 6000) ERROR: Atom 6762 velocity is nan nan nan (limit is 6000) ERROR: Atom 3388 velocity is nan nan nan (limit is 6000) ERROR: Atom 3389 velocity is nan nan nan (limit is 6000) ERROR: Atom 3390 velocity is nan nan nan (limit is 6000) ERROR: Atom 2998 velocity is nan nan nan (limit is 6000) ERROR: Atom 2999 velocity is nan nan nan (limit is 6000) ERROR: Atom 3000 velocity is nan nan nan (limit is 6000) ERROR: Atom 8386 velocity is nan nan nan (limit is 6000) ERROR: Atom 8387 velocity is nan nan nan (limit is 6000) ERROR: Atom 8388 velocity is nan nan nan (limit is 6000) ERROR: Atom 7975 velocity is nan nan nan (limit is 6000) ERROR: Atom 7976 velocity is nan nan nan (limit is 6000) ERROR: Atom 7977 velocity is nan nan nan (limit is 6000) ERROR: Atom 3976 velocity is nan nan nan (limit is 6000) ERROR: Atom 3977 velocity is nan nan nan (limit is 6000) ERROR: Atom 3978 velocity is nan nan nan (limit is 6000) ERROR: Atom 3046 velocity is nan nan nan (limit is 6000) ERROR: Atom 3047 velocity is nan nan nan (limit is 6000) ERROR: Atom 3048 velocity is nan nan nan (limit is 6000) ERROR: Atom 5842 velocity is nan nan nan (limit is 6000) ERROR: Atom 5843 velocity is nan nan nan (limit is 6000) ERROR: Atom 5844 velocity is nan nan nan (limit is 6000) ERROR: Atom 1666 velocity is nan nan nan (limit is 6000) ERROR: Atom 1667 velocity is nan nan nan (limit is 6000) ERROR: Atom 1668 velocity is nan nan nan (limit is 6000) ERROR: Atom 616 velocity is nan nan nan (limit is 6000) ERROR: Atom 617 velocity is nan nan nan (limit is 6000) ERROR: Atom 618 velocity is nan nan nan (limit is 6000) ERROR: Atom 6916 velocity is nan nan nan (limit is 6000) ERROR: Atom 6917 velocity is nan nan nan (limit is 6000) ERROR: Atom 6918 velocity is nan nan nan (limit is 6000) ERROR: Atom 2614 velocity is nan nan nan (limit is 6000) ERROR: Atom 2615 velocity is nan nan nan (limit is 6000) ERROR: Atom 2616 velocity is nan nan nan (limit is 6000) ERROR: Atom 3817 velocity is nan nan nan (limit is 6000) ERROR: Atom 3818 velocity is nan nan nan (limit is 6000) ERROR: Atom 3819 velocity is nan nan nan (limit is 6000) ERROR: Atom 2185 velocity is nan nan nan (limit is 6000) ERROR: Atom 2186 velocity is nan nan nan (limit is 6000) ERROR: Atom 2187 velocity is nan nan nan (limit is 6000) ERROR: Atom 2224 velocity is nan nan nan (limit is 6000) ERROR: Atom 2225 velocity is nan nan nan (limit is 6000) ERROR: Atom 2226 velocity is nan nan nan (limit is 6000) ERROR: Atom 6193 velocity is nan nan nan (limit is 6000) ERROR: Atom 6194 velocity is nan nan nan (limit is 6000) ERROR: Atom 6195 velocity is nan nan nan (limit is 6000) ERROR: Atom 2857 velocity is nan nan nan (limit is 6000) ERROR: Atom 2858 velocity is nan nan nan (limit is 6000) ERROR: Atom 2859 velocity is nan nan nan (limit is 6000) ERROR: Atom 8608 velocity is nan nan nan (limit is 6000) ERROR: Atom 8609 velocity is nan nan nan (limit is 6000) ERROR: Atom 8610 velocity is nan nan nan (limit is 6000) ERROR: Atom 1204 velocity is nan nan nan (limit is 6000) ERROR: Atom 1205 velocity is nan nan nan (limit is 6000) ERROR: Atom 1206 velocity is nan nan nan (limit is 6000) ERROR: Atom 3274 velocity is nan nan nan (limit is 6000) ERROR: Atom 3275 velocity is nan nan nan (limit is 6000) ERROR: Atom 3276 velocity is nan nan nan (limit is 6000) ERROR: Atom 3454 velocity is nan nan nan (limit is 6000) ERROR: Atom 3455 velocity is nan nan nan (limit is 6000) ERROR: Atom 3456 velocity is nan nan nan (limit is 6000) ERROR: Atom 5278 velocity is nan nan nan (limit is 6000) ERROR: Atom 5279 velocity is nan nan nan (limit is 6000) ERROR: Atom 5280 velocity is nan nan nan (limit is 6000) ERROR: Atom 9074 velocity is nan nan nan (limit is 6000) ERROR: Atom 9075 velocity is nan nan nan (limit is 6000) ERROR: Atom 544 velocity is nan nan nan (limit is 6000) ERROR: Atom 545 velocity is nan nan nan (limit is 6000) ERROR: Atom 546 velocity is nan nan nan (limit is 6000) ERROR: Atom 8461 velocity is nan nan nan (limit is 6000) ERROR: Atom 8462 velocity is nan nan nan (limit is 6000) ERROR: Atom 8463 velocity is nan nan nan (limit is 6000) ERROR: Atom 7201 velocity is nan nan nan (limit is 6000) ERROR: Atom 7202 velocity is nan nan nan (limit is 6000) ERROR: Atom 7203 velocity is nan nan nan (limit is 6000) ERROR: Atom 8761 velocity is nan nan nan (limit is 6000) ERROR: Atom 8762 velocity is nan nan nan (limit is 6000) ERROR: Atom 8763 velocity is nan nan nan (limit is 6000) ERROR: Atom 8005 velocity is nan nan nan (limit is 6000) ERROR: Atom 8006 velocity is nan nan nan (limit is 6000) ERROR: Atom 8007 velocity is nan nan nan (limit is 6000) ERROR: Atom 6430 velocity is nan nan nan (limit is 6000) ERROR: Atom 6431 velocity is nan nan nan (limit is 6000) ERROR: Atom 6432 velocity is nan nan nan (limit is 6000) ERROR: Atom 4348 velocity is nan nan nan (limit is 6000) ERROR: Atom 4349 velocity is nan nan nan (limit is 6000) ERROR: Atom 4350 velocity is nan nan nan (limit is 6000) ERROR: Atom 541 velocity is nan nan nan (limit is 6000) ERROR: Atom 542 velocity is nan nan nan (limit is 6000) ERROR: Atom 543 velocity is nan nan nan (limit is 6000) ERROR: Atom 7726 velocity is nan nan nan (limit is 6000) ERROR: Atom 7727 velocity is nan nan nan (limit is 6000) ERROR: Atom 7728 velocity is nan nan nan (limit is 6000) ERROR: Atom 7735 velocity is nan nan nan (limit is 6000) ERROR: Atom 7736 velocity is nan nan nan (limit is 6000) ERROR: Atom 7737 velocity is nan nan nan (limit is 6000) ERROR: Atom 958 velocity is nan nan nan (limit is 6000) ERROR: Atom 959 velocity is nan nan nan (limit is 6000) ERROR: Atom 960 velocity is nan nan nan (limit is 6000) ERROR: Atom 7756 velocity is nan nan nan (limit is 6000) ERROR: Atom 7757 velocity is nan nan nan (limit is 6000) ERROR: Atom 7758 velocity is nan nan nan (limit is 6000) ERROR: Atom 3799 velocity is nan nan nan (limit is 6000) ERROR: Atom 3800 velocity is nan nan nan (limit is 6000) ERROR: Atom 3801 velocity is nan nan nan (limit is 6000) ERROR: Atom 8197 velocity is nan nan nan (limit is 6000) ERROR: Atom 8198 velocity is nan nan nan (limit is 6000) ERROR: Atom 8199 velocity is nan nan nan (limit is 6000) ERROR: Atom 3781 velocity is nan nan nan (limit is 6000) ERROR: Atom 3782 velocity is nan nan nan (limit is 6000) ERROR: Atom 3783 velocity is nan nan nan (limit is 6000) ERROR: Atoms moving too fast; simulation has become unstable. ERROR: Atom 9118 velocity is nan nan nan (limit is 6000) ERROR: Atom 9119 velocity is nan nan nan (limit is 6000) ERROR: Atom 9122 velocity is nan nan nan (limit is 6000) ERROR: Atom 9123 velocity is nan nan nan (limit is 6000) ERROR: Atom 9124 velocity is nan nan nan (limit is 6000) ERROR: Atom 9125 velocity is nan nan nan (limit is 6000) ERROR: Atom 9126 velocity is nan nan nan (limit is 6000) ERROR: Atom 9129 velocity is nan nan nan (limit is 6000) ERROR: Atom 9130 velocity is nan nan nan (limit is 6000) ERROR: Atom 9133 velocity is nan nan nan (limit is 6000) ERROR: Atom 9134 velocity is nan nan nan (limit is 6000) ERROR: Atom 9137 velocity is nan nan nan (limit is 6000) ERROR: Atom 9138 velocity is nan nan nan (limit is 6000) ERROR: Atom 9139 velocity is nan nan nan (limit is 6000) ERROR: Atom 9166 velocity is nan nan nan (limit is 6000) ERROR: Atom 9167 velocity is nan nan nan (limit is 6000) ERROR: Atom 9170 velocity is nan nan nan (limit is 6000) ERROR: Atom 9171 velocity is nan nan nan (limit is 6000) ERROR: Atom 9172 velocity is nan nan nan (limit is 6000) ERROR: Atom 9173 velocity is nan nan nan (limit is 6000) ERROR: Atom 9174 velocity is nan nan nan (limit is 6000) ERROR: Atom 9177 velocity is nan nan nan (limit is 6000) ERROR: Atom 9178 velocity is nan nan nan (limit is 6000) ERROR: Atom 9181 velocity is nan nan nan (limit is 6000) ERROR: Atom 9182 velocity is nan nan nan (limit is 6000) ERROR: Atom 9185 velocity is nan nan nan (limit is 6000) ERROR: Atom 9186 velocity is nan nan nan (limit is 6000) ERROR: Atom 9187 velocity is nan nan nan (limit is 6000) ERROR: Atom 9190 velocity is nan nan nan (limit is 6000) ERROR: Atom 9191 velocity is nan nan nan (limit is 6000) ERROR: Atom 9194 velocity is nan nan nan (limit is 6000) ERROR: Atom 9195 velocity is nan nan nan (limit is 6000) ERROR: Atom 9196 velocity is nan nan nan (limit is 6000) ERROR: Atom 9197 velocity is nan nan nan (limit is 6000) ERROR: Atom 9198 velocity is nan nan nan (limit is 6000) ERROR: Atom 9201 velocity is nan nan nan (limit is 6000) ERROR: Atom 9202 velocity is nan nan nan (limit is 6000) ERROR: Atom 9205 velocity is nan nan nan (limit is 6000) ERROR: Atom 9206 velocity is nan nan nan (limit is 6000) ERROR: Atom 9209 velocity is nan nan nan (limit is 6000) ERROR: Atom 9210 velocity is nan nan nan (limit is 6000) ERROR: Atom 9211 velocity is nan nan nan (limit is 6000) ERROR: Atom 9120 velocity is nan nan nan (limit is 6000) ERROR: Atom 9121 velocity is nan nan nan (limit is 6000) ERROR: Atom 9127 velocity is nan nan nan (limit is 6000) ERROR: Atom 9128 velocity is nan nan nan (limit is 6000) ERROR: Atom 9131 velocity is nan nan nan (limit is 6000) ERROR: Atom 9132 velocity is nan nan nan (limit is 6000) ERROR: Atom 9135 velocity is nan nan nan (limit is 6000) ERROR: Atom 9136 velocity is nan nan nan (limit is 6000) ERROR: Atom 9140 velocity is nan nan nan (limit is 6000) ERROR: Atom 9141 velocity is nan nan nan (limit is 6000) ERROR: Atom 9168 velocity is nan nan nan (limit is 6000) ERROR: Atom 9169 velocity is nan nan nan (limit is 6000) ERROR: Atom 9175 velocity is nan nan nan (limit is 6000) ERROR: Atom 9176 velocity is nan nan nan (limit is 6000) ERROR: Atom 9179 velocity is nan nan nan (limit is 6000) ERROR: Atom 9180 velocity is nan nan nan (limit is 6000) ERROR: Atom 9183 velocity is nan nan nan (limit is 6000) ERROR: Atom 9184 velocity is nan nan nan (limit is 6000) ERROR: Atom 9188 velocity is nan nan nan (limit is 6000) ERROR: Atom 9189 velocity is nan nan nan (limit is 6000) ERROR: Atom 9192 velocity is nan nan nan (limit is 6000) ERROR: Atom 9193 velocity is nan nan nan (limit is 6000) ERROR: Atom 9199 velocity is nan nan nan (limit is 6000) ERROR: Atom 9200 velocity is nan nan nan (limit is 6000) ERROR: Atom 9203 velocity is nan nan nan (limit is 6000) ERROR: Atom 9204 velocity is nan nan nan (limit is 6000) ERROR: Atom 9207 velocity is nan nan nan (limit is 6000) ERROR: Atom 9208 velocity is nan nan nan (limit is 6000) ERROR: Atom 9212 velocity is nan nan nan (limit is 6000) ERROR: Atom 9213 velocity is nan nan nan (limit is 6000) ERROR: Atom 4525 velocity is nan nan nan (limit is 6000) ERROR: Atom 4526 velocity is nan nan nan (limit is 6000) ERROR: Atom 4527 velocity is nan nan nan (limit is 6000) ERROR: Atom 4534 velocity is nan nan nan (limit is 6000) ERROR: Atom 4535 velocity is nan nan nan (limit is 6000) ERROR: Atom 4536 velocity is nan nan nan (limit is 6000) ERROR: Atom 4537 velocity is nan nan nan (limit is 6000) ERROR: Atom 4538 velocity is nan nan nan (limit is 6000) ERROR: Atom 4539 velocity is nan nan nan (limit is 6000) ERROR: Atom 4543 velocity is nan nan nan (limit is 6000) ERROR: Atom 4544 velocity is nan nan nan (limit is 6000) ERROR: Atom 4545 velocity is nan nan nan (limit is 6000) ERROR: Atom 4570 velocity is nan nan nan (limit is 6000) ERROR: Atom 4571 velocity is nan nan nan (limit is 6000) ERROR: Atom 4572 velocity is nan nan nan (limit is 6000) ERROR: Atom 4573 velocity is nan nan nan (limit is 6000) ERROR: Atom 4574 velocity is nan nan nan (limit is 6000) ERROR: Atom 4575 velocity is nan nan nan (limit is 6000) ERROR: Atom 4576 velocity is nan nan nan (limit is 6000) ERROR: Atom 4577 velocity is nan nan nan (limit is 6000) ERROR: Atom 4578 velocity is nan nan nan (limit is 6000) ERROR: Atom 4648 velocity is nan nan nan (limit is 6000) ERROR: Atom 4649 velocity is nan nan nan (limit is 6000) ERROR: Atom 4650 velocity is nan nan nan (limit is 6000) ERROR: Atom 4750 velocity is nan nan nan (limit is 6000) ERROR: Atom 4751 velocity is nan nan nan (limit is 6000) ERROR: Atom 4752 velocity is nan nan nan (limit is 6000) ERROR: Atom 4807 velocity is nan nan nan (limit is 6000) ERROR: Atom 4808 velocity is nan nan nan (limit is 6000) ERROR: Atom 4809 velocity is nan nan nan (limit is 6000) ERROR: Atom 4810 velocity is nan nan nan (limit is 6000) ERROR: Atom 4811 velocity is nan nan nan (limit is 6000) ERROR: Atom 4812 velocity is nan nan nan (limit is 6000) ERROR: Atom 4894 velocity is nan nan nan (limit is 6000) ERROR: Atom 4895 velocity is nan nan nan (limit is 6000) ERROR: Atom 4896 velocity is nan nan nan (limit is 6000) ERROR: Atom 4903 velocity is nan nan nan (limit is 6000) ERROR: Atom 4904 velocity is nan nan nan (limit is 6000) ERROR: Atom 4905 velocity is nan nan nan (limit is 6000) ERROR: Atom 4963 velocity is nan nan nan (limit is 6000) ERROR: Atom 4964 velocity is nan nan nan (limit is 6000) ERROR: Atom 4965 velocity is nan nan nan (limit is 6000) ERROR: Atom 4999 velocity is nan nan nan (limit is 6000) ERROR: Atom 5000 velocity is nan nan nan (limit is 6000) ERROR: Atom 5001 velocity is nan nan nan (limit is 6000) ERROR: Atom 5032 velocity is nan nan nan (limit is 6000) ERROR: Atom 5033 velocity is nan nan nan (limit is 6000) ERROR: Atom 5034 velocity is nan nan nan (limit is 6000) ERROR: Atom 5038 velocity is nan nan nan (limit is 6000) ERROR: Atom 5039 velocity is nan nan nan (limit is 6000) ERROR: Atom 5040 velocity is nan nan nan (limit is 6000) ERROR: Atom 5158 velocity is nan nan nan (limit is 6000) ERROR: Atom 5159 velocity is nan nan nan (limit is 6000) ERROR: Atom 5160 velocity is nan nan nan (limit is 6000) ERROR: Atom 5179 velocity is nan nan nan (limit is 6000) ERROR: Atom 5180 velocity is nan nan nan (limit is 6000) ERROR: Atom 5181 velocity is nan nan nan (limit is 6000) ERROR: Atom 5218 velocity is nan nan nan (limit is 6000) ERROR: Atom 5219 velocity is nan nan nan (limit is 6000) ERROR: Atom 5220 velocity is nan nan nan (limit is 6000) ERROR: Atom 5284 velocity is nan nan nan (limit is 6000) ERROR: Atom 5285 velocity is nan nan nan (limit is 6000) ERROR: Atom 5286 velocity is nan nan nan (limit is 6000) ERROR: Atom 5290 velocity is nan nan nan (limit is 6000) ERROR: Atom 5291 velocity is nan nan nan (limit is 6000) ERROR: Atom 5292 velocity is nan nan nan (limit is 6000) ERROR: Atom 5362 velocity is nan nan nan (limit is 6000) ERROR: Atom 5363 velocity is nan nan nan (limit is 6000) ERROR: Atom 5364 velocity is nan nan nan (limit is 6000) ERROR: Atom 5428 velocity is nan nan nan (limit is 6000) ERROR: Atom 5429 velocity is nan nan nan (limit is 6000) ERROR: Atom 5430 velocity is nan nan nan (limit is 6000) ERROR: Atom 5473 velocity is nan nan nan (limit is 6000) ERROR: Atom 5474 velocity is nan nan nan (limit is 6000) ERROR: Atom 5475 velocity is nan nan nan (limit is 6000) ERROR: Atom 5527 velocity is nan nan nan (limit is 6000) ERROR: Atom 5528 velocity is nan nan nan (limit is 6000) ERROR: Atom 5529 velocity is nan nan nan (limit is 6000) ERROR: Atom 5536 velocity is nan nan nan (limit is 6000) ERROR: Atom 5537 velocity is nan nan nan (limit is 6000) ERROR: Atom 5538 velocity is nan nan nan (limit is 6000) ERROR: Atom 5542 velocity is nan nan nan (limit is 6000) ERROR: Atom 5543 velocity is nan nan nan (limit is 6000) ERROR: Atom 5544 velocity is nan nan nan (limit is 6000) ERROR: Atom 5611 velocity is nan nan nan (limit is 6000) ERROR: Atom 5612 velocity is nan nan nan (limit is 6000) ERROR: Atom 5613 velocity is nan nan nan (limit is 6000) ERROR: Atom 5620 velocity is nan nan nan (limit is 6000) ERROR: Atom 5621 velocity is nan nan nan (limit is 6000) ERROR: Atom 5622 velocity is nan nan nan (limit is 6000) ERROR: Atom 5635 velocity is nan nan nan (limit is 6000) ERROR: Atom 5636 velocity is nan nan nan (limit is 6000) ERROR: Atom 5637 velocity is nan nan nan (limit is 6000) ERROR: Atom 5683 velocity is nan nan nan (limit is 6000) ERROR: Atom 5684 velocity is nan nan nan (limit is 6000) ERROR: Atom 5685 velocity is nan nan nan (limit is 6000) ERROR: Atom 5737 velocity is nan nan nan (limit is 6000) ERROR: Atom 5738 velocity is nan nan nan (limit is 6000) ERROR: Atom 5739 velocity is nan nan nan (limit is 6000) ERROR: Atom 5767 velocity is nan nan nan (limit is 6000) ERROR: Atom 5768 velocity is nan nan nan (limit is 6000) ERROR: Atom 5769 velocity is nan nan nan (limit is 6000) ERROR: Atom 5782 velocity is nan nan nan (limit is 6000) ERROR: Atom 5783 velocity is nan nan nan (limit is 6000) ERROR: Atom 5784 velocity is nan nan nan (limit is 6000) ERROR: Atom 5824 velocity is nan nan nan (limit is 6000) ERROR: Atom 5825 velocity is nan nan nan (limit is 6000) ERROR: Atom 5826 velocity is nan nan nan (limit is 6000) ERROR: Atom 5845 velocity is nan nan nan (limit is 6000) ERROR: Atom 5846 velocity is nan nan nan (limit is 6000) ERROR: Atom 5847 velocity is nan nan nan (limit is 6000) ERROR: Atom 5920 velocity is nan nan nan (limit is 6000) ERROR: Atom 5921 velocity is nan nan nan (limit is 6000) ERROR: Atom 5922 velocity is nan nan nan (limit is 6000) ERROR: Atom 5968 velocity is nan nan nan (limit is 6000) ERROR: Atom 5969 velocity is nan nan nan (limit is 6000) ERROR: Atom 5970 velocity is nan nan nan (limit is 6000) ERROR: Atom 6076 velocity is nan nan nan (limit is 6000) ERROR: Atom 6077 velocity is nan nan nan (limit is 6000) ERROR: Atom 6078 velocity is nan nan nan (limit is 6000) ERROR: Atom 6079 velocity is nan nan nan (limit is 6000) ERROR: Atom 6080 velocity is nan nan nan (limit is 6000) ERROR: Atom 6081 velocity is nan nan nan (limit is 6000) ERROR: Atom 6100 velocity is nan nan nan (limit is 6000) ERROR: Atom 6101 velocity is nan nan nan (limit is 6000) ERROR: Atom 6102 velocity is nan nan nan (limit is 6000) ERROR: Atom 6172 velocity is nan nan nan (limit is 6000) ERROR: Atom 6173 velocity is nan nan nan (limit is 6000) ERROR: Atom 6174 velocity is nan nan nan (limit is 6000) ERROR: Atom 6241 velocity is nan nan nan (limit is 6000) ERROR: Atom 6242 velocity is nan nan nan (limit is 6000) ERROR: Atom 6243 velocity is nan nan nan (limit is 6000) ERROR: Atom 6256 velocity is nan nan nan (limit is 6000) ERROR: Atom 6257 velocity is nan nan nan (limit is 6000) ERROR: Atom 6258 velocity is nan nan nan (limit is 6000) ERROR: Atom 6274 velocity is nan nan nan (limit is 6000) ERROR: Atom 6275 velocity is nan nan nan (limit is 6000) ERROR: Atom 6276 velocity is nan nan nan (limit is 6000) ERROR: Atom 6298 velocity is nan nan nan (limit is 6000) ERROR: Atom 6299 velocity is nan nan nan (limit is 6000) ERROR: Atom 6300 velocity is nan nan nan (limit is 6000) ERROR: Atom 6328 velocity is nan nan nan (limit is 6000) ERROR: Atom 6329 velocity is nan nan nan (limit is 6000) ERROR: Atom 6330 velocity is nan nan nan (limit is 6000) ERROR: Atom 6412 velocity is nan nan nan (limit is 6000) ERROR: Atom 6413 velocity is nan nan nan (limit is 6000) ERROR: Atom 6414 velocity is nan nan nan (limit is 6000) ERROR: Atom 6427 velocity is nan nan nan (limit is 6000) ERROR: Atom 6428 velocity is nan nan nan (limit is 6000) ERROR: Atom 6429 velocity is nan nan nan (limit is 6000) ERROR: Atom 6433 velocity is nan nan nan (limit is 6000) ERROR: Atom 6434 velocity is nan nan nan (limit is 6000) ERROR: Atom 6435 velocity is nan nan nan (limit is 6000) ERROR: Atom 6499 velocity is nan nan nan (limit is 6000) ERROR: Atom 6500 velocity is nan nan nan (limit is 6000) ERROR: Atom 6501 velocity is nan nan nan (limit is 6000) ERROR: Atom 6547 velocity is nan nan nan (limit is 6000) ERROR: Atom 6548 velocity is nan nan nan (limit is 6000) ERROR: Atom 6549 velocity is nan nan nan (limit is 6000) ERROR: Atom 6613 velocity is nan nan nan (limit is 6000) ERROR: Atom 6614 velocity is nan nan nan (limit is 6000) ERROR: Atom 6615 velocity is nan nan nan (limit is 6000) ERROR: Atom 6628 velocity is nan nan nan (limit is 6000) ERROR: Atom 6629 velocity is nan nan nan (limit is 6000) ERROR: Atom 6630 velocity is nan nan nan (limit is 6000) ERROR: Atom 6658 velocity is nan nan nan (limit is 6000) ERROR: Atom 6659 velocity is nan nan nan (limit is 6000) ERROR: Atom 6660 velocity is nan nan nan (limit is 6000) ERROR: Atom 6691 velocity is nan nan nan (limit is 6000) ERROR: Atom 6692 velocity is nan nan nan (limit is 6000) ERROR: Atom 6693 velocity is nan nan nan (limit is 6000) ERROR: Atom 6730 velocity is nan nan nan (limit is 6000) ERROR: Atom 6731 velocity is nan nan nan (limit is 6000) ERROR: Atom 6732 velocity is nan nan nan (limit is 6000) ERROR: Atom 6736 velocity is nan nan nan (limit is 6000) ERROR: Atom 6737 velocity is nan nan nan (limit is 6000) ERROR: Atom 6738 velocity is nan nan nan (limit is 6000) ERROR: Atom 6769 velocity is nan nan nan (limit is 6000) ERROR: Atom 6770 velocity is nan nan nan (limit is 6000) ERROR: Atom 6771 velocity is nan nan nan (limit is 6000) ERROR: Atom 6787 velocity is nan nan nan (limit is 6000) ERROR: Atom 6788 velocity is nan nan nan (limit is 6000) ERROR: Atom 6789 velocity is nan nan nan (limit is 6000) ERROR: Atom 6823 velocity is nan nan nan (limit is 6000) ERROR: Atom 6824 velocity is nan nan nan (limit is 6000) ERROR: Atom 6825 velocity is nan nan nan (limit is 6000) ERROR: Atom 6856 velocity is nan nan nan (limit is 6000) ERROR: Atom 6857 velocity is nan nan nan (limit is 6000) ERROR: Atom 6858 velocity is nan nan nan (limit is 6000) ERROR: Atom 6859 velocity is nan nan nan (limit is 6000) ERROR: Atom 6860 velocity is nan nan nan (limit is 6000) ERROR: Atom 6861 velocity is nan nan nan (limit is 6000) ERROR: Atom 6985 velocity is nan nan nan (limit is 6000) ERROR: Atom 6986 velocity is nan nan nan (limit is 6000) ERROR: Atom 6987 velocity is nan nan nan (limit is 6000) ERROR: Atom 7030 velocity is nan nan nan (limit is 6000) ERROR: Atom 7031 velocity is nan nan nan (limit is 6000) ERROR: Atom 7032 velocity is nan nan nan (limit is 6000) ERROR: Atom 7066 velocity is nan nan nan (limit is 6000) ERROR: Atom 7067 velocity is nan nan nan (limit is 6000) ERROR: Atom 7068 velocity is nan nan nan (limit is 6000) ERROR: Atom 7075 velocity is nan nan nan (limit is 6000) ERROR: Atom 7076 velocity is nan nan nan (limit is 6000) ERROR: Atom 7077 velocity is nan nan nan (limit is 6000) ERROR: Atom 7078 velocity is nan nan nan (limit is 6000) ERROR: Atom 7079 velocity is nan nan nan (limit is 6000) ERROR: Atom 7080 velocity is nan nan nan (limit is 6000) ERROR: Atom 7168 velocity is nan nan nan (limit is 6000) ERROR: Atom 7169 velocity is nan nan nan (limit is 6000) ERROR: Atom 7170 velocity is nan nan nan (limit is 6000) ERROR: Atom 7219 velocity is nan nan nan (limit is 6000) ERROR: Atom 7220 velocity is nan nan nan (limit is 6000) ERROR: Atom 7221 velocity is nan nan nan (limit is 6000) ERROR: Atom 7231 velocity is nan nan nan (limit is 6000) ERROR: Atom 7232 velocity is nan nan nan (limit is 6000) ERROR: Atom 7233 velocity is nan nan nan (limit is 6000) ERROR: Atom 7255 velocity is nan nan nan (limit is 6000) ERROR: Atom 7256 velocity is nan nan nan (limit is 6000) ERROR: Atom 7257 velocity is nan nan nan (limit is 6000) ERROR: Atom 7303 velocity is nan nan nan (limit is 6000) ERROR: Atom 7304 velocity is nan nan nan (limit is 6000) ERROR: Atom 7305 velocity is nan nan nan (limit is 6000) ERROR: Atom 7312 velocity is nan nan nan (limit is 6000) ERROR: Atom 7313 velocity is nan nan nan (limit is 6000) ERROR: Atom 7314 velocity is nan nan nan (limit is 6000) ERROR: Atom 7321 velocity is nan nan nan (limit is 6000) ERROR: Atom 7322 velocity is nan nan nan (limit is 6000) ERROR: Atom 7323 velocity is nan nan nan (limit is 6000) ERROR: Atom 7330 velocity is nan nan nan (limit is 6000) ERROR: Atom 7331 velocity is nan nan nan (limit is 6000) ERROR: Atom 7332 velocity is nan nan nan (limit is 6000) ERROR: Atom 7450 velocity is nan nan nan (limit is 6000) ERROR: Atom 7451 velocity is nan nan nan (limit is 6000) ERROR: Atom 7452 velocity is nan nan nan (limit is 6000) ERROR: Atom 7510 velocity is nan nan nan (limit is 6000) ERROR: Atom 7511 velocity is nan nan nan (limit is 6000) ERROR: Atom 7512 velocity is nan nan nan (limit is 6000) ERROR: Atom 7618 velocity is nan nan nan (limit is 6000) ERROR: Atom 7619 velocity is nan nan nan (limit is 6000) ERROR: Atom 7620 velocity is nan nan nan (limit is 6000) ERROR: Atom 7624 velocity is nan nan nan (limit is 6000) ERROR: Atom 7625 velocity is nan nan nan (limit is 6000) ERROR: Atom 7626 velocity is nan nan nan (limit is 6000) ERROR: Atom 7705 velocity is nan nan nan (limit is 6000) ERROR: Atom 7706 velocity is nan nan nan (limit is 6000) ERROR: Atom 7707 velocity is nan nan nan (limit is 6000) ERROR: Atom 7720 velocity is nan nan nan (limit is 6000) ERROR: Atom 7721 velocity is nan nan nan (limit is 6000) ERROR: Atom 7722 velocity is nan nan nan (limit is 6000) ERROR: Atom 7723 velocity is nan nan nan (limit is 6000) ERROR: Atom 7724 velocity is nan nan nan (limit is 6000) ERROR: Atom 7725 velocity is nan nan nan (limit is 6000) ERROR: Atom 7888 velocity is nan nan nan (limit is 6000) ERROR: Atom 7889 velocity is nan nan nan (limit is 6000) ERROR: Atom 7890 velocity is nan nan nan (limit is 6000) ERROR: Atom 7900 velocity is nan nan nan (limit is 6000) ERROR: Atom 7901 velocity is nan nan nan (limit is 6000) ERROR: Atom 7902 velocity is nan nan nan (limit is 6000) ERROR: Atom 7924 velocity is nan nan nan (limit is 6000) ERROR: Atom 7925 velocity is nan nan nan (limit is 6000) ERROR: Atom 7926 velocity is nan nan nan (limit is 6000) ERROR: Atom 7930 velocity is nan nan nan (limit is 6000) ERROR: Atom 7931 velocity is nan nan nan (limit is 6000) ERROR: Atom 7932 velocity is nan nan nan (limit is 6000) ERROR: Atom 7957 velocity is nan nan nan (limit is 6000) ERROR: Atom 7958 velocity is nan nan nan (limit is 6000) ERROR: Atom 7959 velocity is nan nan nan (limit is 6000) ERROR: Atom 7969 velocity is nan nan nan (limit is 6000) ERROR: Atom 7970 velocity is nan nan nan (limit is 6000) ERROR: Atom 7971 velocity is nan nan nan (limit is 6000) ERROR: Atom 7972 velocity is nan nan nan (limit is 6000) ERROR: Atom 7973 velocity is nan nan nan (limit is 6000) ERROR: Atom 7974 velocity is nan nan nan (limit is 6000) ERROR: Atom 7981 velocity is nan nan nan (limit is 6000) ERROR: Atom 7982 velocity is nan nan nan (limit is 6000) ERROR: Atom 7983 velocity is nan nan nan (limit is 6000) ERROR: Atom 8008 velocity is nan nan nan (limit is 6000) ERROR: Atom 8009 velocity is nan nan nan (limit is 6000) ERROR: Atom 8010 velocity is nan nan nan (limit is 6000) ERROR: Atom 8011 velocity is nan nan nan (limit is 6000) ERROR: Atom 8012 velocity is nan nan nan (limit is 6000) ERROR: Atom 8013 velocity is nan nan nan (limit is 6000) ERROR: Atom 8023 velocity is nan nan nan (limit is 6000) ERROR: Atom 8024 velocity is nan nan nan (limit is 6000) ERROR: Atom 8025 velocity is nan nan nan (limit is 6000) ERROR: Atom 8113 velocity is nan nan nan (limit is 6000) ERROR: Atom 8114 velocity is nan nan nan (limit is 6000) ERROR: Atom 8115 velocity is nan nan nan (limit is 6000) ERROR: Atom 8188 velocity is nan nan nan (limit is 6000) ERROR: Atom 8189 velocity is nan nan nan (limit is 6000) ERROR: Atom 8190 velocity is nan nan nan (limit is 6000) ERROR: Atom 8191 velocity is nan nan nan (limit is 6000) ERROR: Atom 8192 velocity is nan nan nan (limit is 6000) ERROR: Atom 8193 velocity is nan nan nan (limit is 6000) ERROR: Atom 8269 velocity is nan nan nan (limit is 6000) ERROR: Atom 8270 velocity is nan nan nan (limit is 6000) ERROR: Atom 8271 velocity is nan nan nan (limit is 6000) ERROR: Atom 8275 velocity is nan nan nan (limit is 6000) ERROR: Atom 8276 velocity is nan nan nan (limit is 6000) ERROR: Atom 8277 velocity is nan nan nan (limit is 6000) ERROR: Atom 8287 velocity is nan nan nan (limit is 6000) ERROR: Atom 8288 velocity is nan nan nan (limit is 6000) ERROR: Atom 8289 velocity is nan nan nan (limit is 6000) ERROR: Atom 8290 velocity is nan nan nan (limit is 6000) ERROR: Atom 8291 velocity is nan nan nan (limit is 6000) ERROR: Atom 8292 velocity is nan nan nan (limit is 6000) ERROR: Atom 8293 velocity is nan nan nan (limit is 6000) ERROR: Atom 8294 velocity is nan nan nan (limit is 6000) ERROR: Atom 8295 velocity is nan nan nan (limit is 6000) ERROR: Atom 8407 velocity is nan nan nan (limit is 6000) ERROR: Atom 8408 velocity is nan nan nan (limit is 6000) ERROR: Atom 8409 velocity is nan nan nan (limit is 6000) ERROR: Atom 8434 velocity is nan nan nan (limit is 6000) ERROR: Atom 8435 velocity is nan nan nan (limit is 6000) ERROR: Atom 8436 velocity is nan nan nan (limit is 6000) ERROR: Atom 8452 velocity is nan nan nan (limit is 6000) ERROR: Atom 8453 velocity is nan nan nan (limit is 6000) ERROR: Atom 8454 velocity is nan nan nan (limit is 6000) ERROR: Atom 8467 velocity is nan nan nan (limit is 6000) ERROR: Atom 8468 velocity is nan nan nan (limit is 6000) ERROR: Atom 8469 velocity is nan nan nan (limit is 6000) ERROR: Atom 8629 velocity is nan nan nan (limit is 6000) ERROR: Atom 8630 velocity is nan nan nan (limit is 6000) ERROR: Atom 8631 velocity is nan nan nan (limit is 6000) ERROR: Atom 8695 velocity is nan nan nan (limit is 6000) ERROR: Atom 8696 velocity is nan nan nan (limit is 6000) ERROR: Atom 8697 velocity is nan nan nan (limit is 6000) ERROR: Atom 8749 velocity is nan nan nan (limit is 6000) ERROR: Atom 8750 velocity is nan nan nan (limit is 6000) ERROR: Atom 8751 velocity is nan nan nan (limit is 6000) ERROR: Atom 8770 velocity is nan nan nan (limit is 6000) ERROR: Atom 8771 velocity is nan nan nan (limit is 6000) ERROR: Atom 8772 velocity is nan nan nan (limit is 6000) ERROR: Atom 8800 velocity is nan nan nan (limit is 6000) ERROR: Atom 8801 velocity is nan nan nan (limit is 6000) ERROR: Atom 8802 velocity is nan nan nan (limit is 6000) ERROR: Atom 8935 velocity is nan nan nan (limit is 6000) ERROR: Atom 8936 velocity is nan nan nan (limit is 6000) ERROR: Atom 8937 velocity is nan nan nan (limit is 6000) ERROR: Atom 8971 velocity is nan nan nan (limit is 6000) ERROR: Atom 8972 velocity is nan nan nan (limit is 6000) ERROR: Atom 8973 velocity is nan nan nan (limit is 6000) ERROR: Atom 8992 velocity is nan nan nan (limit is 6000) ERROR: Atom 8993 velocity is nan nan nan (limit is 6000) ERROR: Atom 8994 velocity is nan nan nan (limit is 6000) ERROR: Atom 6070 velocity is nan nan nan (limit is 6000) ERROR: Atom 6071 velocity is nan nan nan (limit is 6000) ERROR: Atom 6072 velocity is nan nan nan (limit is 6000) ERROR: Atom 5761 velocity is nan nan nan (limit is 6000) ERROR: Atom 5762 velocity is nan nan nan (limit is 6000) ERROR: Atom 5763 velocity is nan nan nan (limit is 6000) ERROR: Atom 7393 velocity is nan nan nan (limit is 6000) ERROR: Atom 7394 velocity is nan nan nan (limit is 6000) ERROR: Atom 7395 velocity is nan nan nan (limit is 6000) ERROR: Atom 7129 velocity is nan nan nan (limit is 6000) ERROR: Atom 7130 velocity is nan nan nan (limit is 6000) ERROR: Atom 7131 velocity is nan nan nan (limit is 6000) ERROR: Atom 5794 velocity is nan nan nan (limit is 6000) ERROR: Atom 5795 velocity is nan nan nan (limit is 6000) ERROR: Atom 5796 velocity is nan nan nan (limit is 6000) ERROR: Atom 1858 velocity is nan nan nan (limit is 6000) ERROR: Atom 1859 velocity is nan nan nan (limit is 6000) ERROR: Atom 1860 velocity is nan nan nan (limit is 6000) ERROR: Atom 7063 velocity is nan nan nan (limit is 6000) ERROR: Atom 7064 velocity is nan nan nan (limit is 6000) ERROR: Atom 7065 velocity is nan nan nan (limit is 6000) ERROR: Atom 6325 velocity is nan nan nan (limit is 6000) ERROR: Atom 6326 velocity is nan nan nan (limit is 6000) ERROR: Atom 6327 velocity is nan nan nan (limit is 6000) ERROR: Atom 187 velocity is nan nan nan (limit is 6000) ERROR: Atom 188 velocity is nan nan nan (limit is 6000) ERROR: Atom 189 velocity is nan nan nan (limit is 6000) ERROR: Atom 7279 velocity is nan nan nan (limit is 6000) ERROR: Atom 7280 velocity is nan nan nan (limit is 6000) ERROR: Atom 7281 velocity is nan nan nan (limit is 6000) ERROR: Atom 6646 velocity is nan nan nan (limit is 6000) ERROR: Atom 6647 velocity is nan nan nan (limit is 6000) ERROR: Atom 6648 velocity is nan nan nan (limit is 6000) ERROR: Atom 5893 velocity is nan nan nan (limit is 6000) ERROR: Atom 5894 velocity is nan nan nan (limit is 6000) ERROR: Atom 5895 velocity is nan nan nan (limit is 6000) ERROR: Atom 3223 velocity is nan nan nan (limit is 6000) ERROR: Atom 3224 velocity is nan nan nan (limit is 6000) ERROR: Atom 3225 velocity is nan nan nan (limit is 6000) ERROR: Atom 4531 velocity is nan nan nan (limit is 6000) ERROR: Atom 4532 velocity is nan nan nan (limit is 6000) ERROR: Atom 4533 velocity is nan nan nan (limit is 6000) ERROR: Atom 5101 velocity is nan nan nan (limit is 6000) ERROR: Atom 5102 velocity is nan nan nan (limit is 6000) ERROR: Atom 5103 velocity is nan nan nan (limit is 6000) ERROR: Atom 2209 velocity is nan nan nan (limit is 6000) ERROR: Atom 2210 velocity is nan nan nan (limit is 6000) ERROR: Atom 2211 velocity is nan nan nan (limit is 6000) ERROR: Atom 7651 velocity is nan nan nan (limit is 6000) ERROR: Atom 7652 velocity is nan nan nan (limit is 6000) ERROR: Atom 7653 velocity is nan nan nan (limit is 6000) ERROR: Atom 8206 velocity is nan nan nan (limit is 6000) ERROR: Atom 8207 velocity is nan nan nan (limit is 6000) ERROR: Atom 8208 velocity is nan nan nan (limit is 6000) ERROR: Atom 8755 velocity is nan nan nan (limit is 6000) ERROR: Atom 8756 velocity is nan nan nan (limit is 6000) ERROR: Atom 8757 velocity is nan nan nan (limit is 6000) ERROR: Atom 7225 velocity is nan nan nan (limit is 6000) ERROR: Atom 7226 velocity is nan nan nan (limit is 6000) ERROR: Atom 7227 velocity is nan nan nan (limit is 6000) ERROR: Atom 3316 velocity is nan nan nan (limit is 6000) ERROR: Atom 3317 velocity is nan nan nan (limit is 6000) ERROR: Atom 3318 velocity is nan nan nan (limit is 6000) ERROR: Atom 8965 velocity is nan nan nan (limit is 6000) ERROR: Atom 8966 velocity is nan nan nan (limit is 6000) ERROR: Atom 8967 velocity is nan nan nan (limit is 6000) ERROR: Atom 4381 velocity is nan nan nan (limit is 6000) ERROR: Atom 4382 velocity is nan nan nan (limit is 6000) ERROR: Atom 4383 velocity is nan nan nan (limit is 6000) ERROR: Atom 1330 velocity is nan nan nan (limit is 6000) ERROR: Atom 1331 velocity is nan nan nan (limit is 6000) ERROR: Atom 1332 velocity is nan nan nan (limit is 6000) ERROR: Atom 9096 velocity is nan nan nan (limit is 6000) ERROR: Atom 9097 velocity is nan nan nan (limit is 6000) ERROR: Atom 1147 velocity is nan nan nan (limit is 6000) ERROR: Atom 1148 velocity is nan nan nan (limit is 6000) ERROR: Atom 1149 velocity is nan nan nan (limit is 6000) ERROR: Atom 7507 velocity is nan nan nan (limit is 6000) ERROR: Atom 7508 velocity is nan nan nan (limit is 6000) ERROR: Atom 7509 velocity is nan nan nan (limit is 6000) ERROR: Atom 6721 velocity is nan nan nan (limit is 6000) ERROR: Atom 6722 velocity is nan nan nan (limit is 6000) ERROR: Atom 6723 velocity is nan nan nan (limit is 6000) ERROR: Atom 8845 velocity is nan nan nan (limit is 6000) ERROR: Atom 8846 velocity is nan nan nan (limit is 6000) ERROR: Atom 8847 velocity is nan nan nan (limit is 6000) ERROR: Atom 7921 velocity is nan nan nan (limit is 6000) ERROR: Atom 7922 velocity is nan nan nan (limit is 6000) ERROR: Atom 7923 velocity is nan nan nan (limit is 6000) ERROR: Atom 5584 velocity is nan nan nan (limit is 6000) ERROR: Atom 5585 velocity is nan nan nan (limit is 6000) ERROR: Atom 5586 velocity is nan nan nan (limit is 6000) ERROR: Atom 4630 velocity is nan nan nan (limit is 6000) ERROR: Atom 4631 velocity is nan nan nan (limit is 6000) ERROR: Atom 4632 velocity is nan nan nan (limit is 6000) ERROR: Atom 7000 velocity is nan nan nan (limit is 6000) ERROR: Atom 7001 velocity is nan nan nan (limit is 6000) ERROR: Atom 7002 velocity is nan nan nan (limit is 6000) ERROR: Atom 6139 velocity is nan nan nan (limit is 6000) ERROR: Atom 6140 velocity is nan nan nan (limit is 6000) ERROR: Atom 6141 velocity is nan nan nan (limit is 6000) ERROR: Atom 9116 velocity is nan nan nan (limit is 6000) ERROR: Atom 9117 velocity is nan nan nan (limit is 6000) ERROR: Atom 9113 velocity is nan nan nan (limit is 6000) ERROR: Atom 9114 velocity is nan nan nan (limit is 6000) ERROR: Atom 9115 velocity is nan nan nan (limit is 6000) ERROR: Atom 9098 velocity is nan nan nan (limit is 6000) ERROR: Atom 9099 velocity is nan nan nan (limit is 6000) ERROR: Atom 8065 velocity is nan nan nan (limit is 6000) ERROR: Atom 8066 velocity is nan nan nan (limit is 6000) ERROR: Atom 8067 velocity is nan nan nan (limit is 6000) ERROR: Atom 7051 velocity is nan nan nan (limit is 6000) ERROR: Atom 7052 velocity is nan nan nan (limit is 6000) ERROR: Atom 7053 velocity is nan nan nan (limit is 6000) ERROR: Atom 3583 velocity is nan nan nan (limit is 6000) ERROR: Atom 3584 velocity is nan nan nan (limit is 6000) ERROR: Atom 3585 velocity is nan nan nan (limit is 6000) ERROR: Atom 6463 velocity is nan nan nan (limit is 6000) ERROR: Atom 6464 velocity is nan nan nan (limit is 6000) ERROR: Atom 6465 velocity is nan nan nan (limit is 6000) ERROR: Atom 7672 velocity is nan nan nan (limit is 6000) ERROR: Atom 7673 velocity is nan nan nan (limit is 6000) ERROR: Atom 7674 velocity is nan nan nan (limit is 6000) ERROR: Atom 9100 velocity is nan nan nan (limit is 6000) ERROR: Atom 5563 velocity is nan nan nan (limit is 6000) ERROR: Atom 5564 velocity is nan nan nan (limit is 6000) ERROR: Atom 5565 velocity is nan nan nan (limit is 6000) ERROR: Atom 9094 velocity is nan nan nan (limit is 6000) ERROR: Atom 9095 velocity is nan nan nan (limit is 6000) ERROR: Atom 4642 velocity is nan nan nan (limit is 6000) ERROR: Atom 4643 velocity is nan nan nan (limit is 6000) ERROR: Atom 4644 velocity is nan nan nan (limit is 6000) ERROR: Atom 9101 velocity is nan nan nan (limit is 6000) ERROR: Atom 9102 velocity is nan nan nan (limit is 6000) ERROR: Atom 7765 velocity is nan nan nan (limit is 6000) ERROR: Atom 7766 velocity is nan nan nan (limit is 6000) ERROR: Atom 7767 velocity is nan nan nan (limit is 6000) ERROR: Atom 9109 velocity is nan nan nan (limit is 6000) ERROR: Atom 9110 velocity is nan nan nan (limit is 6000) ERROR: Atom 2803 velocity is nan nan nan (limit is 6000) ERROR: Atom 2804 velocity is nan nan nan (limit is 6000) ERROR: Atom 2805 velocity is nan nan nan (limit is 6000) ERROR: Atom 4357 velocity is nan nan nan (limit is 6000) ERROR: Atom 4358 velocity is nan nan nan (limit is 6000) ERROR: Atom 4359 velocity is nan nan nan (limit is 6000) ERROR: Atom 8725 velocity is nan nan nan (limit is 6000) ERROR: Atom 8726 velocity is nan nan nan (limit is 6000) ERROR: Atom 8727 velocity is nan nan nan (limit is 6000) ERROR: Atom 8635 velocity is nan nan nan (limit is 6000) ERROR: Atom 8636 velocity is nan nan nan (limit is 6000) ERROR: Atom 8637 velocity is nan nan nan (limit is 6000) ERROR: Atom 5752 velocity is nan nan nan (limit is 6000) ERROR: Atom 5753 velocity is nan nan nan (limit is 6000) ERROR: Atom 5754 velocity is nan nan nan (limit is 6000) ERROR: Atom 5059 velocity is nan nan nan (limit is 6000) ERROR: Atom 5060 velocity is nan nan nan (limit is 6000) ERROR: Atom 5061 velocity is nan nan nan (limit is 6000) ERROR: Atom 6493 velocity is nan nan nan (limit is 6000) ERROR: Atom 6494 velocity is nan nan nan (limit is 6000) ERROR: Atom 6495 velocity is nan nan nan (limit is 6000) ERROR: Atom 103 velocity is nan nan nan (limit is 6000) ERROR: Atom 104 velocity is nan nan nan (limit is 6000) ERROR: Atom 105 velocity is nan nan nan (limit is 6000) ERROR: Atom 1030 velocity is nan nan nan (limit is 6000) ERROR: Atom 1031 velocity is nan nan nan (limit is 6000) ERROR: Atom 1032 velocity is nan nan nan (limit is 6000) ERROR: Atom 5251 velocity is nan nan nan (limit is 6000) ERROR: Atom 5252 velocity is nan nan nan (limit is 6000) ERROR: Atom 5253 velocity is nan nan nan (limit is 6000) ERROR: Atom 9105 velocity is nan nan nan (limit is 6000) ERROR: Atom 9106 velocity is nan nan nan (limit is 6000) ERROR: Atom 9107 velocity is nan nan nan (limit is 6000) ERROR: Atom 9108 velocity is nan nan nan (limit is 6000) ERROR: Atom 9103 velocity is nan nan nan (limit is 6000) ERROR: Atom 9104 velocity is nan nan nan (limit is 6000) ERROR: Atom 4915 velocity is nan nan nan (limit is 6000) ERROR: Atom 4916 velocity is nan nan nan (limit is 6000) ERROR: Atom 4917 velocity is nan nan nan (limit is 6000) ERROR: Atom 7561 velocity is nan nan nan (limit is 6000) ERROR: Atom 7562 velocity is nan nan nan (limit is 6000) ERROR: Atom 7563 velocity is nan nan nan (limit is 6000) ERROR: Atom 520 velocity is nan nan nan (limit is 6000) ERROR: Atom 521 velocity is nan nan nan (limit is 6000) ERROR: Atom 522 velocity is nan nan nan (limit is 6000) ERROR: Atom 4786 velocity is nan nan nan (limit is 6000) ERROR: Atom 4787 velocity is nan nan nan (limit is 6000) ERROR: Atom 4788 velocity is nan nan nan (limit is 6000) ERROR: Atom 6244 velocity is nan nan nan (limit is 6000) ERROR: Atom 6245 velocity is nan nan nan (limit is 6000) ERROR: Atom 6246 velocity is nan nan nan (limit is 6000) ERROR: Atom 7453 velocity is nan nan nan (limit is 6000) ERROR: Atom 7454 velocity is nan nan nan (limit is 6000) ERROR: Atom 7455 velocity is nan nan nan (limit is 6000) ERROR: Atom 4498 velocity is nan nan nan (limit is 6000) ERROR: Atom 4499 velocity is nan nan nan (limit is 6000) ERROR: Atom 4500 velocity is nan nan nan (limit is 6000) ERROR: Atom 7282 velocity is nan nan nan (limit is 6000) ERROR: Atom 7283 velocity is nan nan nan (limit is 6000) ERROR: Atom 7284 velocity is nan nan nan (limit is 6000) ERROR: Atom 6160 velocity is nan nan nan (limit is 6000) ERROR: Atom 6161 velocity is nan nan nan (limit is 6000) ERROR: Atom 6162 velocity is nan nan nan (limit is 6000) ERROR: Atom 3733 velocity is nan nan nan (limit is 6000) ERROR: Atom 3734 velocity is nan nan nan (limit is 6000) ERROR: Atom 3735 velocity is nan nan nan (limit is 6000) ERROR: Atom 6802 velocity is nan nan nan (limit is 6000) ERROR: Atom 6803 velocity is nan nan nan (limit is 6000) ERROR: Atom 6804 velocity is nan nan nan (limit is 6000) ERROR: Atom 295 velocity is nan nan nan (limit is 6000) ERROR: Atom 296 velocity is nan nan nan (limit is 6000) ERROR: Atom 297 velocity is nan nan nan (limit is 6000) ERROR: Atom 85 velocity is nan nan nan (limit is 6000) ERROR: Atom 86 velocity is nan nan nan (limit is 6000) ERROR: Atom 87 velocity is nan nan nan (limit is 6000) ERROR: Atom 5287 velocity is nan nan nan (limit is 6000) ERROR: Atom 5288 velocity is nan nan nan (limit is 6000) ERROR: Atom 5289 velocity is nan nan nan (limit is 6000) ERROR: Atom 9111 velocity is nan nan nan (limit is 6000) ERROR: Atom 9112 velocity is nan nan nan (limit is 6000) ERROR: Atom 910 velocity is nan nan nan (limit is 6000) ERROR: Atom 911 velocity is nan nan nan (limit is 6000) ERROR: Atom 912 velocity is nan nan nan (limit is 6000) ERROR: Atom 8908 velocity is nan nan nan (limit is 6000) ERROR: Atom 8909 velocity is nan nan nan (limit is 6000) ERROR: Atom 8910 velocity is nan nan nan (limit is 6000) ERROR: Atom 6226 velocity is nan nan nan (limit is 6000) ERROR: Atom 6227 velocity is nan nan nan (limit is 6000) ERROR: Atom 6228 velocity is nan nan nan (limit is 6000) ERROR: Atom 7660 velocity is nan nan nan (limit is 6000) ERROR: Atom 7661 velocity is nan nan nan (limit is 6000) ERROR: Atom 7662 velocity is nan nan nan (limit is 6000) ERROR: Atom 6580 velocity is nan nan nan (limit is 6000) ERROR: Atom 6581 velocity is nan nan nan (limit is 6000) ERROR: Atom 6582 velocity is nan nan nan (limit is 6000) ERROR: Atom 8161 velocity is nan nan nan (limit is 6000) ERROR: Atom 8162 velocity is nan nan nan (limit is 6000) ERROR: Atom 8163 velocity is nan nan nan (limit is 6000) ERROR: Atom 8422 velocity is nan nan nan (limit is 6000) ERROR: Atom 8423 velocity is nan nan nan (limit is 6000) ERROR: Atom 8424 velocity is nan nan nan (limit is 6000) ERROR: Atom 8365 velocity is nan nan nan (limit is 6000) ERROR: Atom 8366 velocity is nan nan nan (limit is 6000) ERROR: Atom 8367 velocity is nan nan nan (limit is 6000) ERROR: Atom 7552 velocity is nan nan nan (limit is 6000) ERROR: Atom 7553 velocity is nan nan nan (limit is 6000) ERROR: Atom 7554 velocity is nan nan nan (limit is 6000) ERROR: Atom 6067 velocity is nan nan nan (limit is 6000) ERROR: Atom 6068 velocity is nan nan nan (limit is 6000) ERROR: Atom 6069 velocity is nan nan nan (limit is 6000) ERROR: Atom 943 velocity is nan nan nan (limit is 6000) ERROR: Atom 944 velocity is nan nan nan (limit is 6000) ERROR: Atom 945 velocity is nan nan nan (limit is 6000) ERROR: Atom 6679 velocity is nan nan nan (limit is 6000) ERROR: Atom 6680 velocity is nan nan nan (limit is 6000) ERROR: Atom 6681 velocity is nan nan nan (limit is 6000) ERROR: Atom 5002 velocity is nan nan nan (limit is 6000) ERROR: Atom 5003 velocity is nan nan nan (limit is 6000) ERROR: Atom 5004 velocity is nan nan nan (limit is 6000) ERROR: Atom 4744 velocity is nan nan nan (limit is 6000) ERROR: Atom 4745 velocity is nan nan nan (limit is 6000) ERROR: Atom 4746 velocity is nan nan nan (limit is 6000) ERROR: Atom 7582 velocity is nan nan nan (limit is 6000) ERROR: Atom 7583 velocity is nan nan nan (limit is 6000) ERROR: Atom 7584 velocity is nan nan nan (limit is 6000) ERROR: Atom 8425 velocity is nan nan nan (limit is 6000) ERROR: Atom 8426 velocity is nan nan nan (limit is 6000) ERROR: Atom 8427 velocity is nan nan nan (limit is 6000) ERROR: Atom 8080 velocity is nan nan nan (limit is 6000) ERROR: Atom 8081 velocity is nan nan nan (limit is 6000) ERROR: Atom 8082 velocity is nan nan nan (limit is 6000) ERROR: Atom 5719 velocity is nan nan nan (limit is 6000) ERROR: Atom 5720 velocity is nan nan nan (limit is 6000) ERROR: Atom 5721 velocity is nan nan nan (limit is 6000) ERROR: Atom 4222 velocity is nan nan nan (limit is 6000) ERROR: Atom 4223 velocity is nan nan nan (limit is 6000) ERROR: Atom 4224 velocity is nan nan nan (limit is 6000) ERROR: Atom 7258 velocity is nan nan nan (limit is 6000) ERROR: Atom 7259 velocity is nan nan nan (limit is 6000) ERROR: Atom 7260 velocity is nan nan nan (limit is 6000) ERROR: Atom 3856 velocity is nan nan nan (limit is 6000) ERROR: Atom 3857 velocity is nan nan nan (limit is 6000) ERROR: Atom 3858 velocity is nan nan nan (limit is 6000) ERROR: Atom 9083 velocity is nan nan nan (limit is 6000) ERROR: Atom 9084 velocity is nan nan nan (limit is 6000) ERROR: Atom 8533 velocity is nan nan nan (limit is 6000) ERROR: Atom 8534 velocity is nan nan nan (limit is 6000) ERROR: Atom 8535 velocity is nan nan nan (limit is 6000) ERROR: Atom 8974 velocity is nan nan nan (limit is 6000) ERROR: Atom 8975 velocity is nan nan nan (limit is 6000) ERROR: Atom 8976 velocity is nan nan nan (limit is 6000) ERROR: Atom 6043 velocity is nan nan nan (limit is 6000) ERROR: Atom 6044 velocity is nan nan nan (limit is 6000) ERROR: Atom 6045 velocity is nan nan nan (limit is 6000) ERROR: Atom 7600 velocity is nan nan nan (limit is 6000) ERROR: Atom 7601 velocity is nan nan nan (limit is 6000) ERROR: Atom 7602 velocity is nan nan nan (limit is 6000) ERROR: Atom 6454 velocity is nan nan nan (limit is 6000) ERROR: Atom 6455 velocity is nan nan nan (limit is 6000) ERROR: Atom 6456 velocity is nan nan nan (limit is 6000) ERROR: Atom 2878 velocity is nan nan nan (limit is 6000) ERROR: Atom 2879 velocity is nan nan nan (limit is 6000) ERROR: Atom 2880 velocity is nan nan nan (limit is 6000) ERROR: Atom 496 velocity is nan nan nan (limit is 6000) ERROR: Atom 497 velocity is nan nan nan (limit is 6000) ERROR: Atom 498 velocity is nan nan nan (limit is 6000) ERROR: Atom 5962 velocity is nan nan nan (limit is 6000) ERROR: Atom 5963 velocity is nan nan nan (limit is 6000) ERROR: Atom 5964 velocity is nan nan nan (limit is 6000) ERROR: Atom 7072 velocity is nan nan nan (limit is 6000) ERROR: Atom 7073 velocity is nan nan nan (limit is 6000) ERROR: Atom 7074 velocity is nan nan nan (limit is 6000) ERROR: Atom 7585 velocity is nan nan nan (limit is 6000) ERROR: Atom 7586 velocity is nan nan nan (limit is 6000) ERROR: Atom 7587 velocity is nan nan nan (limit is 6000) ERROR: Atom 6697 velocity is nan nan nan (limit is 6000) ERROR: Atom 6698 velocity is nan nan nan (limit is 6000) ERROR: Atom 6699 velocity is nan nan nan (limit is 6000) ERROR: Atom 4609 velocity is nan nan nan (limit is 6000) ERROR: Atom 4610 velocity is nan nan nan (limit is 6000) ERROR: Atom 4611 velocity is nan nan nan (limit is 6000) ERROR: Atom 6862 velocity is nan nan nan (limit is 6000) ERROR: Atom 6863 velocity is nan nan nan (limit is 6000) ERROR: Atom 6864 velocity is nan nan nan (limit is 6000) ERROR: Atom 5599 velocity is nan nan nan (limit is 6000) ERROR: Atom 5600 velocity is nan nan nan (limit is 6000) ERROR: Atom 5601 velocity is nan nan nan (limit is 6000) ERROR: Atom 8614 velocity is nan nan nan (limit is 6000) ERROR: Atom 8615 velocity is nan nan nan (limit is 6000) ERROR: Atom 8616 velocity is nan nan nan (limit is 6000) ERROR: Atom 8578 velocity is nan nan nan (limit is 6000) ERROR: Atom 8579 velocity is nan nan nan (limit is 6000) ERROR: Atom 8580 velocity is nan nan nan (limit is 6000) ERROR: Atom 1963 velocity is nan nan nan (limit is 6000) ERROR: Atom 1964 velocity is nan nan nan (limit is 6000) ERROR: Atom 1965 velocity is nan nan nan (limit is 6000) ERROR: Atom 2335 velocity is nan nan nan (limit is 6000) ERROR: Atom 2336 velocity is nan nan nan (limit is 6000) ERROR: Atom 2337 velocity is nan nan nan (limit is 6000) ERROR: Atom 3079 velocity is nan nan nan (limit is 6000) ERROR: Atom 3080 velocity is nan nan nan (limit is 6000) ERROR: Atom 3081 velocity is nan nan nan (limit is 6000) ERROR: Atom 5749 velocity is nan nan nan (limit is 6000) ERROR: Atom 5750 velocity is nan nan nan (limit is 6000) ERROR: Atom 5751 velocity is nan nan nan (limit is 6000) ERROR: Atom 7807 velocity is nan nan nan (limit is 6000) ERROR: Atom 7808 velocity is nan nan nan (limit is 6000) ERROR: Atom 7809 velocity is nan nan nan (limit is 6000) ERROR: Atom 1003 velocity is nan nan nan (limit is 6000) ERROR: Atom 1004 velocity is nan nan nan (limit is 6000) ERROR: Atom 1005 velocity is nan nan nan (limit is 6000) ERROR: Atom 2077 velocity is nan nan nan (limit is 6000) ERROR: Atom 2078 velocity is nan nan nan (limit is 6000) ERROR: Atom 2079 velocity is nan nan nan (limit is 6000) ERROR: Atom 4867 velocity is nan nan nan (limit is 6000) ERROR: Atom 4868 velocity is nan nan nan (limit is 6000) ERROR: Atom 4869 velocity is nan nan nan (limit is 6000) ERROR: Atom 6151 velocity is nan nan nan (limit is 6000) ERROR: Atom 6152 velocity is nan nan nan (limit is 6000) ERROR: Atom 6153 velocity is nan nan nan (limit is 6000) ERROR: Atom 1273 velocity is nan nan nan (limit is 6000) ERROR: Atom 1274 velocity is nan nan nan (limit is 6000) ERROR: Atom 1275 velocity is nan nan nan (limit is 6000) ERROR: Atom 46 velocity is nan nan nan (limit is 6000) ERROR: Atom 47 velocity is nan nan nan (limit is 6000) ERROR: Atom 48 velocity is nan nan nan (limit is 6000) ERROR: Atom 5974 velocity is nan nan nan (limit is 6000) ERROR: Atom 5975 velocity is nan nan nan (limit is 6000) ERROR: Atom 5976 velocity is nan nan nan (limit is 6000) ERROR: Atom 8167 velocity is nan nan nan (limit is 6000) ERROR: Atom 8168 velocity is nan nan nan (limit is 6000) ERROR: Atom 8169 velocity is nan nan nan (limit is 6000) ERROR: Atom 7009 velocity is nan nan nan (limit is 6000) ERROR: Atom 7010 velocity is nan nan nan (limit is 6000) ERROR: Atom 7011 velocity is nan nan nan (limit is 6000) ERROR: Atom 352 velocity is nan nan nan (limit is 6000) ERROR: Atom 353 velocity is nan nan nan (limit is 6000) ERROR: Atom 354 velocity is nan nan nan (limit is 6000) ERROR: Atom 6466 velocity is nan nan nan (limit is 6000) ERROR: Atom 6467 velocity is nan nan nan (limit is 6000) ERROR: Atom 6468 velocity is nan nan nan (limit is 6000) ERROR: Atom 8572 velocity is nan nan nan (limit is 6000) ERROR: Atom 8573 velocity is nan nan nan (limit is 6000) ERROR: Atom 8574 velocity is nan nan nan (limit is 6000) ERROR: Atom 8815 velocity is nan nan nan (limit is 6000) ERROR: Atom 8816 velocity is nan nan nan (limit is 6000) ERROR: Atom 8817 velocity is nan nan nan (limit is 6000) ERROR: Atom 6505 velocity is nan nan nan (limit is 6000) ERROR: Atom 6506 velocity is nan nan nan (limit is 6000) ERROR: Atom 6507 velocity is nan nan nan (limit is 6000) ERROR: Atom 2257 velocity is nan nan nan (limit is 6000) ERROR: Atom 2258 velocity is nan nan nan (limit is 6000) ERROR: Atom 2259 velocity is nan nan nan (limit is 6000) ERROR: Atom 1960 velocity is nan nan nan (limit is 6000) ERROR: Atom 1961 velocity is nan nan nan (limit is 6000) ERROR: Atom 1962 velocity is nan nan nan (limit is 6000) ERROR: Atom 2572 velocity is nan nan nan (limit is 6000) ERROR: Atom 2573 velocity is nan nan nan (limit is 6000) ERROR: Atom 2574 velocity is nan nan nan (limit is 6000) ERROR: Atom 5554 velocity is nan nan nan (limit is 6000) ERROR: Atom 5555 velocity is nan nan nan (limit is 6000) ERROR: Atom 5556 velocity is nan nan nan (limit is 6000) ERROR: Atom 5746 velocity is nan nan nan (limit is 6000) ERROR: Atom 5747 velocity is nan nan nan (limit is 6000) ERROR: Atom 5748 velocity is nan nan nan (limit is 6000) ERROR: Atom 5461 velocity is nan nan nan (limit is 6000) ERROR: Atom 5462 velocity is nan nan nan (limit is 6000) ERROR: Atom 5463 velocity is nan nan nan (limit is 6000) ERROR: Atom 8458 velocity is nan nan nan (limit is 6000) ERROR: Atom 8459 velocity is nan nan nan (limit is 6000) ERROR: Atom 8460 velocity is nan nan nan (limit is 6000) ERROR: Atom 7297 velocity is nan nan nan (limit is 6000) ERROR: Atom 7298 velocity is nan nan nan (limit is 6000) ERROR: Atom 7299 velocity is nan nan nan (limit is 6000) ERROR: Atom 4156 velocity is nan nan nan (limit is 6000) ERROR: Atom 4157 velocity is nan nan nan (limit is 6000) ERROR: Atom 4158 velocity is nan nan nan (limit is 6000) ERROR: Atom 8797 velocity is nan nan nan (limit is 6000) ERROR: Atom 8798 velocity is nan nan nan (limit is 6000) ERROR: Atom 8799 velocity is nan nan nan (limit is 6000) ERROR: Atom 5716 velocity is nan nan nan (limit is 6000) ERROR: Atom 5717 velocity is nan nan nan (limit is 6000) ERROR: Atom 5718 velocity is nan nan nan (limit is 6000) ERROR: Atom 7867 velocity is nan nan nan (limit is 6000) ERROR: Atom 7868 velocity is nan nan nan (limit is 6000) ERROR: Atom 7869 velocity is nan nan nan (limit is 6000) ERROR: Atom 6733 velocity is nan nan nan (limit is 6000) ERROR: Atom 6734 velocity is nan nan nan (limit is 6000) ERROR: Atom 6735 velocity is nan nan nan (limit is 6000) ERROR: Atom 9081 velocity is nan nan nan (limit is 6000) ERROR: Atom 9082 velocity is nan nan nan (limit is 6000) ERROR: Atom 9007 velocity is nan nan nan (limit is 6000) ERROR: Atom 9008 velocity is nan nan nan (limit is 6000) ERROR: Atom 9009 velocity is nan nan nan (limit is 6000) ERROR: Atom 5884 velocity is nan nan nan (limit is 6000) ERROR: Atom 5885 velocity is nan nan nan (limit is 6000) ERROR: Atom 5886 velocity is nan nan nan (limit is 6000) ERROR: Atom 169 velocity is nan nan nan (limit is 6000) ERROR: Atom 170 velocity is nan nan nan (limit is 6000) ERROR: Atom 171 velocity is nan nan nan (limit is 6000) ERROR: Atom 1042 velocity is nan nan nan (limit is 6000) ERROR: Atom 1043 velocity is nan nan nan (limit is 6000) ERROR: Atom 1044 velocity is nan nan nan (limit is 6000) ERROR: Atom 4783 velocity is nan nan nan (limit is 6000) ERROR: Atom 4784 velocity is nan nan nan (limit is 6000) ERROR: Atom 4785 velocity is nan nan nan (limit is 6000) ERROR: Atom 8449 velocity is nan nan nan (limit is 6000) ERROR: Atom 8450 velocity is nan nan nan (limit is 6000) ERROR: Atom 8451 velocity is nan nan nan (limit is 6000) ERROR: Atom 7114 velocity is nan nan nan (limit is 6000) ERROR: Atom 7115 velocity is nan nan nan (limit is 6000) ERROR: Atom 7116 velocity is nan nan nan (limit is 6000) ERROR: Atom 8515 velocity is nan nan nan (limit is 6000) ERROR: Atom 8516 velocity is nan nan nan (limit is 6000) ERROR: Atom 8517 velocity is nan nan nan (limit is 6000) ERROR: Atom 5998 velocity is nan nan nan (limit is 6000) ERROR: Atom 5999 velocity is nan nan nan (limit is 6000) ERROR: Atom 6000 velocity is nan nan nan (limit is 6000) ERROR: Atom 154 velocity is nan nan nan (limit is 6000) ERROR: Atom 155 velocity is nan nan nan (limit is 6000) ERROR: Atom 156 velocity is nan nan nan (limit is 6000) ERROR: Atom 7399 velocity is nan nan nan (limit is 6000) ERROR: Atom 7400 velocity is nan nan nan (limit is 6000) ERROR: Atom 7401 velocity is nan nan nan (limit is 6000) ERROR: Atom 4564 velocity is nan nan nan (limit is 6000) ERROR: Atom 4565 velocity is nan nan nan (limit is 6000) ERROR: Atom 4566 velocity is nan nan nan (limit is 6000) ERROR: Atom 7222 velocity is nan nan nan (limit is 6000) ERROR: Atom 7223 velocity is nan nan nan (limit is 6000) ERROR: Atom 7224 velocity is nan nan nan (limit is 6000) ERROR: Atom 274 velocity is nan nan nan (limit is 6000) ERROR: Atom 275 velocity is nan nan nan (limit is 6000) ERROR: Atom 276 velocity is nan nan nan (limit is 6000) ERROR: Atom 5959 velocity is nan nan nan (limit is 6000) ERROR: Atom 5960 velocity is nan nan nan (limit is 6000) ERROR: Atom 5961 velocity is nan nan nan (limit is 6000) ERROR: Atom 6847 velocity is nan nan nan (limit is 6000) ERROR: Atom 6848 velocity is nan nan nan (limit is 6000) ERROR: Atom 6849 velocity is nan nan nan (limit is 6000) ERROR: Atom 5701 velocity is nan nan nan (limit is 6000) ERROR: Atom 5702 velocity is nan nan nan (limit is 6000) ERROR: Atom 5703 velocity is nan nan nan (limit is 6000) ERROR: Atom 1342 velocity is nan nan nan (limit is 6000) ERROR: Atom 1343 velocity is nan nan nan (limit is 6000) ERROR: Atom 1344 velocity is nan nan nan (limit is 6000) ERROR: Atom 5977 velocity is nan nan nan (limit is 6000) ERROR: Atom 5978 velocity is nan nan nan (limit is 6000) ERROR: Atom 5979 velocity is nan nan nan (limit is 6000) ERROR: Atom 8152 velocity is nan nan nan (limit is 6000) ERROR: Atom 8153 velocity is nan nan nan (limit is 6000) ERROR: Atom 8154 velocity is nan nan nan (limit is 6000) ERROR: Atom 523 velocity is nan nan nan (limit is 6000) ERROR: Atom 524 velocity is nan nan nan (limit is 6000) ERROR: Atom 525 velocity is nan nan nan (limit is 6000) ERROR: Atom 7048 velocity is nan nan nan (limit is 6000) ERROR: Atom 7049 velocity is nan nan nan (limit is 6000) ERROR: Atom 7050 velocity is nan nan nan (limit is 6000) ERROR: Atom 5812 velocity is nan nan nan (limit is 6000) ERROR: Atom 5813 velocity is nan nan nan (limit is 6000) ERROR: Atom 5814 velocity is nan nan nan (limit is 6000) ERROR: Atom 6556 velocity is nan nan nan (limit is 6000) ERROR: Atom 6557 velocity is nan nan nan (limit is 6000) ERROR: Atom 6558 velocity is nan nan nan (limit is 6000) ERROR: Atom 9077 velocity is nan nan nan (limit is 6000) ERROR: Atom 9078 velocity is nan nan nan (limit is 6000) ERROR: Atom 6331 velocity is nan nan nan (limit is 6000) ERROR: Atom 6332 velocity is nan nan nan (limit is 6000) ERROR: Atom 6333 velocity is nan nan nan (limit is 6000) ERROR: Atom 3700 velocity is nan nan nan (limit is 6000) ERROR: Atom 3701 velocity is nan nan nan (limit is 6000) ERROR: Atom 3702 velocity is nan nan nan (limit is 6000) ERROR: Atom 484 velocity is nan nan nan (limit is 6000) ERROR: Atom 485 velocity is nan nan nan (limit is 6000) ERROR: Atom 486 velocity is nan nan nan (limit is 6000) ERROR: Atom 3895 velocity is nan nan nan (limit is 6000) ERROR: Atom 3896 velocity is nan nan nan (limit is 6000) ERROR: Atom 3897 velocity is nan nan nan (limit is 6000) ERROR: Atom 868 velocity is nan nan nan (limit is 6000) ERROR: Atom 869 velocity is nan nan nan (limit is 6000) ERROR: Atom 870 velocity is nan nan nan (limit is 6000) ERROR: Atom 8092 velocity is nan nan nan (limit is 6000) ERROR: Atom 8093 velocity is nan nan nan (limit is 6000) ERROR: Atom 8094 velocity is nan nan nan (limit is 6000) ERROR: Atom 6085 velocity is nan nan nan (limit is 6000) ERROR: Atom 6086 velocity is nan nan nan (limit is 6000) ERROR: Atom 6087 velocity is nan nan nan (limit is 6000) ERROR: Atom 2686 velocity is nan nan nan (limit is 6000) ERROR: Atom 2687 velocity is nan nan nan (limit is 6000) ERROR: Atom 2688 velocity is nan nan nan (limit is 6000) ERROR: Atom 5341 velocity is nan nan nan (limit is 6000) ERROR: Atom 5342 velocity is nan nan nan (limit is 6000) ERROR: Atom 5343 velocity is nan nan nan (limit is 6000) ERROR: Atom 4729 velocity is nan nan nan (limit is 6000) ERROR: Atom 4730 velocity is nan nan nan (limit is 6000) ERROR: Atom 4731 velocity is nan nan nan (limit is 6000) ERROR: Atom 4984 velocity is nan nan nan (limit is 6000) ERROR: Atom 4985 velocity is nan nan nan (limit is 6000) ERROR: Atom 4986 velocity is nan nan nan (limit is 6000) ERROR: Atom 2272 velocity is nan nan nan (limit is 6000) ERROR: Atom 2273 velocity is nan nan nan (limit is 6000) ERROR: Atom 2274 velocity is nan nan nan (limit is 6000) ERROR: Atom 100 velocity is nan nan nan (limit is 6000) ERROR: Atom 101 velocity is nan nan nan (limit is 6000) ERROR: Atom 102 velocity is nan nan nan (limit is 6000) ERROR: Atom 7489 velocity is nan nan nan (limit is 6000) ERROR: Atom 7490 velocity is nan nan nan (limit is 6000) ERROR: Atom 7491 velocity is nan nan nan (limit is 6000) ERROR: Atom 7777 velocity is nan nan nan (limit is 6000) ERROR: Atom 7778 velocity is nan nan nan (limit is 6000) ERROR: Atom 7779 velocity is nan nan nan (limit is 6000) ERROR: Atom 5431 velocity is nan nan nan (limit is 6000) ERROR: Atom 5432 velocity is nan nan nan (limit is 6000) ERROR: Atom 5433 velocity is nan nan nan (limit is 6000) ERROR: Atom 8257 velocity is nan nan nan (limit is 6000) ERROR: Atom 8258 velocity is nan nan nan (limit is 6000) ERROR: Atom 8259 velocity is nan nan nan (limit is 6000) ERROR: Atom 1930 velocity is nan nan nan (limit is 6000) ERROR: Atom 1931 velocity is nan nan nan (limit is 6000) ERROR: Atom 1932 velocity is nan nan nan (limit is 6000) ERROR: Atom 2680 velocity is nan nan nan (limit is 6000) ERROR: Atom 2681 velocity is nan nan nan (limit is 6000) ERROR: Atom 2682 velocity is nan nan nan (limit is 6000) ERROR: Atom 8200 velocity is nan nan nan (limit is 6000) ERROR: Atom 8201 velocity is nan nan nan (limit is 6000) ERROR: Atom 8202 velocity is nan nan nan (limit is 6000) ERROR: Atom 7138 velocity is nan nan nan (limit is 6000) ERROR: Atom 7139 velocity is nan nan nan (limit is 6000) ERROR: Atom 7140 velocity is nan nan nan (limit is 6000) ERROR: Atom 6214 velocity is nan nan nan (limit is 6000) ERROR: Atom 6215 velocity is nan nan nan (limit is 6000) ERROR: Atom 6216 velocity is nan nan nan (limit is 6000) ERROR: Atom 5764 velocity is nan nan nan (limit is 6000) ERROR: Atom 5765 velocity is nan nan nan (limit is 6000) ERROR: Atom 5766 velocity is nan nan nan (limit is 6000) ERROR: Atom 6784 velocity is nan nan nan (limit is 6000) ERROR: Atom 6785 velocity is nan nan nan (limit is 6000) ERROR: Atom 6786 velocity is nan nan nan (limit is 6000) ERROR: Atom 5839 velocity is nan nan nan (limit is 6000) ERROR: Atom 5840 velocity is nan nan nan (limit is 6000) ERROR: Atom 5841 velocity is nan nan nan (limit is 6000) ERROR: Atom 3358 velocity is nan nan nan (limit is 6000) ERROR: Atom 3359 velocity is nan nan nan (limit is 6000) ERROR: Atom 3360 velocity is nan nan nan (limit is 6000) ERROR: Atom 565 velocity is nan nan nan (limit is 6000) ERROR: Atom 566 velocity is nan nan nan (limit is 6000) ERROR: Atom 567 velocity is nan nan nan (limit is 6000) ERROR: Atom 5437 velocity is nan nan nan (limit is 6000) ERROR: Atom 5438 velocity is nan nan nan (limit is 6000) ERROR: Atom 5439 velocity is nan nan nan (limit is 6000) ERROR: Atom 6796 velocity is nan nan nan (limit is 6000) ERROR: Atom 6797 velocity is nan nan nan (limit is 6000) ERROR: Atom 6798 velocity is nan nan nan (limit is 6000) ERROR: Atom 6088 velocity is nan nan nan (limit is 6000) ERROR: Atom 6089 velocity is nan nan nan (limit is 6000) ERROR: Atom 6090 velocity is nan nan nan (limit is 6000) ERROR: Atom 3238 velocity is nan nan nan (limit is 6000) ERROR: Atom 3239 velocity is nan nan nan (limit is 6000) ERROR: Atom 3240 velocity is nan nan nan (limit is 6000) ERROR: Atom 2323 velocity is nan nan nan (limit is 6000) ERROR: Atom 2324 velocity is nan nan nan (limit is 6000) ERROR: Atom 2325 velocity is nan nan nan (limit is 6000) ERROR: Atom 6322 velocity is nan nan nan (limit is 6000) ERROR: Atom 6323 velocity is nan nan nan (limit is 6000) ERROR: Atom 6324 velocity is nan nan nan (limit is 6000) ERROR: Atom 2719 velocity is nan nan nan (limit is 6000) ERROR: Atom 2720 velocity is nan nan nan (limit is 6000) ERROR: Atom 2721 velocity is nan nan nan (limit is 6000) ERROR: Atom 3961 velocity is nan nan nan (limit is 6000) ERROR: Atom 3962 velocity is nan nan nan (limit is 6000) ERROR: Atom 3963 velocity is nan nan nan (limit is 6000) ERROR: Atom 4210 velocity is nan nan nan (limit is 6000) ERROR: Atom 4211 velocity is nan nan nan (limit is 6000) ERROR: Atom 4212 velocity is nan nan nan (limit is 6000) ERROR: Atom 2119 velocity is nan nan nan (limit is 6000) ERROR: Atom 2120 velocity is nan nan nan (limit is 6000) ERROR: Atom 2121 velocity is nan nan nan (limit is 6000) ERROR: Atom 1672 velocity is nan nan nan (limit is 6000) ERROR: Atom 1673 velocity is nan nan nan (limit is 6000) ERROR: Atom 1674 velocity is nan nan nan (limit is 6000) ERROR: Atom 8221 velocity is nan nan nan (limit is 6000) ERROR: Atom 8222 velocity is nan nan nan (limit is 6000) ERROR: Atom 8223 velocity is nan nan nan (limit is 6000) ERROR: Atom 2470 velocity is nan nan nan (limit is 6000) ERROR: Atom 2471 velocity is nan nan nan (limit is 6000) ERROR: Atom 2472 velocity is nan nan nan (limit is 6000) ERROR: Atom 5173 velocity is nan nan nan (limit is 6000) ERROR: Atom 5174 velocity is nan nan nan (limit is 6000) ERROR: Atom 5175 velocity is nan nan nan (limit is 6000) ERROR: Atom 7990 velocity is nan nan nan (limit is 6000) ERROR: Atom 7991 velocity is nan nan nan (limit is 6000) ERROR: Atom 7992 velocity is nan nan nan (limit is 6000) ERROR: Atom 5989 velocity is nan nan nan (limit is 6000) ERROR: Atom 5990 velocity is nan nan nan (limit is 6000) ERROR: Atom 5991 velocity is nan nan nan (limit is 6000) ERROR: Atom 9079 velocity is nan nan nan (limit is 6000) ERROR: Atom 9080 velocity is nan nan nan (limit is 6000) ERROR: Atom 3187 velocity is nan nan nan (limit is 6000) ERROR: Atom 3188 velocity is nan nan nan (limit is 6000) ERROR: Atom 3189 velocity is nan nan nan (limit is 6000) ERROR: Atom 1177 velocity is nan nan nan (limit is 6000) ERROR: Atom 1178 velocity is nan nan nan (limit is 6000) ERROR: Atom 1179 velocity is nan nan nan (limit is 6000) ERROR: Atom 5818 velocity is nan nan nan (limit is 6000) ERROR: Atom 5819 velocity is nan nan nan (limit is 6000) ERROR: Atom 5820 velocity is nan nan nan (limit is 6000) ERROR: Atom 6307 velocity is nan nan nan (limit is 6000) ERROR: Atom 6308 velocity is nan nan nan (limit is 6000) ERROR: Atom 6309 velocity is nan nan nan (limit is 6000) ERROR: Atom 5302 velocity is nan nan nan (limit is 6000) ERROR: Atom 5303 velocity is nan nan nan (limit is 6000) ERROR: Atom 5304 velocity is nan nan nan (limit is 6000) ERROR: Atom 334 velocity is nan nan nan (limit is 6000) ERROR: Atom 335 velocity is nan nan nan (limit is 6000) ERROR: Atom 336 velocity is nan nan nan (limit is 6000) ERROR: Atom 1822 velocity is nan nan nan (limit is 6000) ERROR: Atom 1823 velocity is nan nan nan (limit is 6000) ERROR: Atom 1824 velocity is nan nan nan (limit is 6000) ERROR: Atom 6601 velocity is nan nan nan (limit is 6000) ERROR: Atom 6602 velocity is nan nan nan (limit is 6000) ERROR: Atom 6603 velocity is nan nan nan (limit is 6000) ERROR: Atom 6097 velocity is nan nan nan (limit is 6000) ERROR: Atom 6098 velocity is nan nan nan (limit is 6000) ERROR: Atom 6099 velocity is nan nan nan (limit is 6000) ERROR: Atom 7675 velocity is nan nan nan (limit is 6000) ERROR: Atom 7676 velocity is nan nan nan (limit is 6000) ERROR: Atom 7677 velocity is nan nan nan (limit is 6000) ERROR: Atom 253 velocity is nan nan nan (limit is 6000) ERROR: Atom 254 velocity is nan nan nan (limit is 6000) ERROR: Atom 255 velocity is nan nan nan (limit is 6000) ERROR: Atom 7273 velocity is nan nan nan (limit is 6000) ERROR: Atom 7274 velocity is nan nan nan (limit is 6000) ERROR: Atom 7275 velocity is nan nan nan (limit is 6000) ERROR: Atom 4258 velocity is nan nan nan (limit is 6000) ERROR: Atom 4259 velocity is nan nan nan (limit is 6000) ERROR: Atom 4260 velocity is nan nan nan (limit is 6000) ERROR: Atom 4597 velocity is nan nan nan (limit is 6000) ERROR: Atom 4598 velocity is nan nan nan (limit is 6000) ERROR: Atom 4599 velocity is nan nan nan (limit is 6000) ERROR: Atom 3886 velocity is nan nan nan (limit is 6000) ERROR: Atom 3887 velocity is nan nan nan (limit is 6000) ERROR: Atom 3888 velocity is nan nan nan (limit is 6000) ERROR: Atom 8641 velocity is nan nan nan (limit is 6000) ERROR: Atom 8642 velocity is nan nan nan (limit is 6000) ERROR: Atom 8643 velocity is nan nan nan (limit is 6000) ERROR: Atom 8323 velocity is nan nan nan (limit is 6000) ERROR: Atom 8324 velocity is nan nan nan (limit is 6000) ERROR: Atom 8325 velocity is nan nan nan (limit is 6000) ERROR: Atom 8740 velocity is nan nan nan (limit is 6000) ERROR: Atom 8741 velocity is nan nan nan (limit is 6000) ERROR: Atom 8742 velocity is nan nan nan (limit is 6000) ERROR: Atom 4720 velocity is nan nan nan (limit is 6000) ERROR: Atom 4721 velocity is nan nan nan (limit is 6000) ERROR: Atom 4722 velocity is nan nan nan (limit is 6000) ERROR: Atom 4816 velocity is nan nan nan (limit is 6000) ERROR: Atom 4817 velocity is nan nan nan (limit is 6000) ERROR: Atom 4818 velocity is nan nan nan (limit is 6000) ERROR: Atom 1414 velocity is nan nan nan (limit is 6000) ERROR: Atom 1415 velocity is nan nan nan (limit is 6000) ERROR: Atom 1416 velocity is nan nan nan (limit is 6000) ERROR: Atom 8611 velocity is nan nan nan (limit is 6000) ERROR: Atom 8612 velocity is nan nan nan (limit is 6000) ERROR: Atom 8613 velocity is nan nan nan (limit is 6000) ERROR: Atom 6931 velocity is nan nan nan (limit is 6000) ERROR: Atom 6932 velocity is nan nan nan (limit is 6000) ERROR: Atom 6933 velocity is nan nan nan (limit is 6000) ERROR: Atom 8848 velocity is nan nan nan (limit is 6000) ERROR: Atom 8849 velocity is nan nan nan (limit is 6000) ERROR: Atom 8850 velocity is nan nan nan (limit is 6000) ERROR: Atom 7897 velocity is nan nan nan (limit is 6000) ERROR: Atom 7898 velocity is nan nan nan (limit is 6000) ERROR: Atom 7899 velocity is nan nan nan (limit is 6000) ERROR: Atom 8833 velocity is nan nan nan (limit is 6000) ERROR: Atom 8834 velocity is nan nan nan (limit is 6000) ERROR: Atom 8835 velocity is nan nan nan (limit is 6000) ERROR: Atom 1696 velocity is nan nan nan (limit is 6000) ERROR: Atom 1697 velocity is nan nan nan (limit is 6000) ERROR: Atom 1698 velocity is nan nan nan (limit is 6000) ERROR: Atom 5395 velocity is nan nan nan (limit is 6000) ERROR: Atom 5396 velocity is nan nan nan (limit is 6000) ERROR: Atom 5397 velocity is nan nan nan (limit is 6000) ERROR: Atom 1681 velocity is nan nan nan (limit is 6000) ERROR: Atom 1682 velocity is nan nan nan (limit is 6000) ERROR: Atom 1683 velocity is nan nan nan (limit is 6000) ERROR: Atom 4813 velocity is nan nan nan (limit is 6000) ERROR: Atom 4814 velocity is nan nan nan (limit is 6000) ERROR: Atom 4815 velocity is nan nan nan (limit is 6000) ERROR: Atom 4297 velocity is nan nan nan (limit is 6000) ERROR: Atom 4298 velocity is nan nan nan (limit is 6000) ERROR: Atom 4299 velocity is nan nan nan (limit is 6000) ERROR: Atom 5488 velocity is nan nan nan (limit is 6000) ERROR: Atom 5489 velocity is nan nan nan (limit is 6000) ERROR: Atom 5490 velocity is nan nan nan (limit is 6000) ERROR: Atom 5734 velocity is nan nan nan (limit is 6000) ERROR: Atom 5735 velocity is nan nan nan (limit is 6000) ERROR: Atom 5736 velocity is nan nan nan (limit is 6000) ERROR: Atom 3727 velocity is nan nan nan (limit is 6000) ERROR: Atom 3728 velocity is nan nan nan (limit is 6000) ERROR: Atom 3729 velocity is nan nan nan (limit is 6000) ERROR: Atom 7942 velocity is nan nan nan (limit is 6000) ERROR: Atom 7943 velocity is nan nan nan (limit is 6000) ERROR: Atom 7944 velocity is nan nan nan (limit is 6000) ERROR: Atom 5242 velocity is nan nan nan (limit is 6000) ERROR: Atom 5243 velocity is nan nan nan (limit is 6000) ERROR: Atom 5244 velocity is nan nan nan (limit is 6000) ERROR: Atom 5020 velocity is nan nan nan (limit is 6000) ERROR: Atom 5021 velocity is nan nan nan (limit is 6000) ERROR: Atom 5022 velocity is nan nan nan (limit is 6000) ERROR: Atom 5806 velocity is nan nan nan (limit is 6000) ERROR: Atom 5807 velocity is nan nan nan (limit is 6000) ERROR: Atom 5808 velocity is nan nan nan (limit is 6000) ERROR: Atom 7498 velocity is nan nan nan (limit is 6000) ERROR: Atom 7499 velocity is nan nan nan (limit is 6000) ERROR: Atom 7500 velocity is nan nan nan (limit is 6000) ERROR: Atom 3826 velocity is nan nan nan (limit is 6000) ERROR: Atom 3827 velocity is nan nan nan (limit is 6000) ERROR: Atom 3828 velocity is nan nan nan (limit is 6000) ERROR: Atom 6148 velocity is nan nan nan (limit is 6000) ERROR: Atom 6149 velocity is nan nan nan (limit is 6000) ERROR: Atom 6150 velocity is nan nan nan (limit is 6000) ERROR: Atom 3127 velocity is nan nan nan (limit is 6000) ERROR: Atom 3128 velocity is nan nan nan (limit is 6000) ERROR: Atom 3129 velocity is nan nan nan (limit is 6000) ERROR: Atom 3205 velocity is nan nan nan (limit is 6000) ERROR: Atom 3206 velocity is nan nan nan (limit is 6000) ERROR: Atom 3207 velocity is nan nan nan (limit is 6000) ERROR: Atom 5410 velocity is nan nan nan (limit is 6000) ERROR: Atom 5411 velocity is nan nan nan (limit is 6000) ERROR: Atom 5412 velocity is nan nan nan (limit is 6000) ERROR: Atom 9142 velocity is nan nan nan (limit is 6000) ERROR: Atom 9143 velocity is nan nan nan (limit is 6000) ERROR: Atom 1126 velocity is nan nan nan (limit is 6000) ERROR: Atom 1127 velocity is nan nan nan (limit is 6000) ERROR: Atom 1128 velocity is nan nan nan (limit is 6000) ERROR: Atom 4804 velocity is nan nan nan (limit is 6000) ERROR: Atom 4805 velocity is nan nan nan (limit is 6000) ERROR: Atom 4806 velocity is nan nan nan (limit is 6000) ERROR: Atom 640 velocity is nan nan nan (limit is 6000) ERROR: Atom 641 velocity is nan nan nan (limit is 6000) ERROR: Atom 642 velocity is nan nan nan (limit is 6000) ERROR: Atom 5728 velocity is nan nan nan (limit is 6000) ERROR: Atom 5729 velocity is nan nan nan (limit is 6000) ERROR: Atom 5730 velocity is nan nan nan (limit is 6000) ERROR: Atom 8857 velocity is nan nan nan (limit is 6000) ERROR: Atom 8858 velocity is nan nan nan (limit is 6000) ERROR: Atom 8859 velocity is nan nan nan (limit is 6000) ERROR: Atom 7540 velocity is nan nan nan (limit is 6000) ERROR: Atom 7541 velocity is nan nan nan (limit is 6000) ERROR: Atom 7542 velocity is nan nan nan (limit is 6000) ERROR: Atom 439 velocity is nan nan nan (limit is 6000) ERROR: Atom 440 velocity is nan nan nan (limit is 6000) ERROR: Atom 441 velocity is nan nan nan (limit is 6000) ERROR: Atom 8713 velocity is nan nan nan (limit is 6000) ERROR: Atom 8714 velocity is nan nan nan (limit is 6000) ERROR: Atom 8715 velocity is nan nan nan (limit is 6000) ERROR: Atom 2167 velocity is nan nan nan (limit is 6000) ERROR: Atom 2168 velocity is nan nan nan (limit is 6000) ERROR: Atom 2169 velocity is nan nan nan (limit is 6000) ERROR: Atom 1708 velocity is nan nan nan (limit is 6000) ERROR: Atom 1709 velocity is nan nan nan (limit is 6000) ERROR: Atom 1710 velocity is nan nan nan (limit is 6000) ERROR: Atom 7177 velocity is nan nan nan (limit is 6000) ERROR: Atom 7178 velocity is nan nan nan (limit is 6000) ERROR: Atom 7179 velocity is nan nan nan (limit is 6000) ERROR: Atom 7156 velocity is nan nan nan (limit is 6000) ERROR: Atom 7157 velocity is nan nan nan (limit is 6000) ERROR: Atom 7158 velocity is nan nan nan (limit is 6000) ERROR: Atom 2017 velocity is nan nan nan (limit is 6000) ERROR: Atom 2018 velocity is nan nan nan (limit is 6000) ERROR: Atom 2019 velocity is nan nan nan (limit is 6000) ERROR: Atom 6883 velocity is nan nan nan (limit is 6000) ERROR: Atom 6884 velocity is nan nan nan (limit is 6000) ERROR: Atom 6885 velocity is nan nan nan (limit is 6000) ERROR: Atom 7543 velocity is nan nan nan (limit is 6000) ERROR: Atom 7544 velocity is nan nan nan (limit is 6000) ERROR: Atom 7545 velocity is nan nan nan (limit is 6000) ERROR: Atom 5506 velocity is nan nan nan (limit is 6000) ERROR: Atom 5507 velocity is nan nan nan (limit is 6000) ERROR: Atom 5508 velocity is nan nan nan (limit is 6000) ERROR: Atom 7567 velocity is nan nan nan (limit is 6000) ERROR: Atom 7568 velocity is nan nan nan (limit is 6000) ERROR: Atom 7569 velocity is nan nan nan (limit is 6000) ERROR: Atom 5311 velocity is nan nan nan (limit is 6000) ERROR: Atom 5312 velocity is nan nan nan (limit is 6000) ERROR: Atom 5313 velocity is nan nan nan (limit is 6000) ERROR: Atom 1825 velocity is nan nan nan (limit is 6000) ERROR: Atom 1826 velocity is nan nan nan (limit is 6000) ERROR: Atom 1827 velocity is nan nan nan (limit is 6000) ERROR: Atom 6127 velocity is nan nan nan (limit is 6000) ERROR: Atom 6128 velocity is nan nan nan (limit is 6000) ERROR: Atom 6129 velocity is nan nan nan (limit is 6000) ERROR: Atom 8236 velocity is nan nan nan (limit is 6000) ERROR: Atom 8237 velocity is nan nan nan (limit is 6000) ERROR: Atom 8238 velocity is nan nan nan (limit is 6000) ERROR: Atom 7894 velocity is nan nan nan (limit is 6000) ERROR: Atom 7895 velocity is nan nan nan (limit is 6000) ERROR: Atom 7896 velocity is nan nan nan (limit is 6000) ERROR: Atom 6469 velocity is nan nan nan (limit is 6000) ERROR: Atom 6470 velocity is nan nan nan (limit is 6000) ERROR: Atom 6471 velocity is nan nan nan (limit is 6000) ERROR: Atom 3913 velocity is nan nan nan (limit is 6000) ERROR: Atom 3914 velocity is nan nan nan (limit is 6000) ERROR: Atom 3915 velocity is nan nan nan (limit is 6000) ERROR: Atom 2215 velocity is nan nan nan (limit is 6000) ERROR: Atom 2216 velocity is nan nan nan (limit is 6000) ERROR: Atom 2217 velocity is nan nan nan (limit is 6000) ERROR: Atom 7678 velocity is nan nan nan (limit is 6000) ERROR: Atom 7679 velocity is nan nan nan (limit is 6000) ERROR: Atom 7680 velocity is nan nan nan (limit is 6000) ERROR: Atom 8362 velocity is nan nan nan (limit is 6000) ERROR: Atom 8363 velocity is nan nan nan (limit is 6000) ERROR: Atom 8364 velocity is nan nan nan (limit is 6000) ERROR: Atom 8116 velocity is nan nan nan (limit is 6000) ERROR: Atom 8117 velocity is nan nan nan (limit is 6000) ERROR: Atom 8118 velocity is nan nan nan (limit is 6000) ERROR: Atom 5206 velocity is nan nan nan (limit is 6000) ERROR: Atom 5207 velocity is nan nan nan (limit is 6000) ERROR: Atom 5208 velocity is nan nan nan (limit is 6000) ERROR: Atom 7948 velocity is nan nan nan (limit is 6000) ERROR: Atom 7949 velocity is nan nan nan (limit is 6000) ERROR: Atom 7950 velocity is nan nan nan (limit is 6000) ERROR: Atom 64 velocity is nan nan nan (limit is 6000) ERROR: Atom 65 velocity is nan nan nan (limit is 6000) ERROR: Atom 66 velocity is nan nan nan (limit is 6000) ERROR: Atom 7573 velocity is nan nan nan (limit is 6000) ERROR: Atom 7574 velocity is nan nan nan (limit is 6000) ERROR: Atom 7575 velocity is nan nan nan (limit is 6000) ERROR: Atom 4678 velocity is nan nan nan (limit is 6000) ERROR: Atom 4679 velocity is nan nan nan (limit is 6000) ERROR: Atom 4680 velocity is nan nan nan (limit is 6000) ERROR: Atom 8272 velocity is nan nan nan (limit is 6000) ERROR: Atom 8273 velocity is nan nan nan (limit is 6000) ERROR: Atom 8274 velocity is nan nan nan (limit is 6000) ERROR: Atom 8218 velocity is nan nan nan (limit is 6000) ERROR: Atom 8219 velocity is nan nan nan (limit is 6000) ERROR: Atom 8220 velocity is nan nan nan (limit is 6000) ERROR: Atom 8605 velocity is nan nan nan (limit is 6000) ERROR: Atom 8606 velocity is nan nan nan (limit is 6000) ERROR: Atom 8607 velocity is nan nan nan (limit is 6000) ERROR: Atom 3310 velocity is nan nan nan (limit is 6000) ERROR: Atom 3311 velocity is nan nan nan (limit is 6000) ERROR: Atom 3312 velocity is nan nan nan (limit is 6000) ERROR: Atom 652 velocity is nan nan nan (limit is 6000) ERROR: Atom 653 velocity is nan nan nan (limit is 6000) ERROR: Atom 654 velocity is nan nan nan (limit is 6000) ERROR: Atom 7045 velocity is nan nan nan (limit is 6000) ERROR: Atom 7046 velocity is nan nan nan (limit is 6000) ERROR: Atom 7047 velocity is nan nan nan (limit is 6000) ERROR: Atom 5416 velocity is nan nan nan (limit is 6000) ERROR: Atom 5417 velocity is nan nan nan (limit is 6000) ERROR: Atom 5418 velocity is nan nan nan (limit is 6000) ERROR: Atom 3709 velocity is nan nan nan (limit is 6000) ERROR: Atom 3710 velocity is nan nan nan (limit is 6000) ERROR: Atom 3711 velocity is nan nan nan (limit is 6000) ERROR: Atom 373 velocity is nan nan nan (limit is 6000) ERROR: Atom 374 velocity is nan nan nan (limit is 6000) ERROR: Atom 375 velocity is nan nan nan (limit is 6000) ERROR: Atom 6742 velocity is nan nan nan (limit is 6000) ERROR: Atom 6743 velocity is nan nan nan (limit is 6000) ERROR: Atom 6744 velocity is nan nan nan (limit is 6000) ERROR: Atom 2140 velocity is nan nan nan (limit is 6000) ERROR: Atom 2141 velocity is nan nan nan (limit is 6000) ERROR: Atom 2142 velocity is nan nan nan (limit is 6000) ERROR: Atom 4249 velocity is nan nan nan (limit is 6000) ERROR: Atom 4250 velocity is nan nan nan (limit is 6000) ERROR: Atom 4251 velocity is nan nan nan (limit is 6000) ERROR: Atom 6157 velocity is nan nan nan (limit is 6000) ERROR: Atom 6158 velocity is nan nan nan (limit is 6000) ERROR: Atom 6159 velocity is nan nan nan (limit is 6000) ERROR: Atom 7024 velocity is nan nan nan (limit is 6000) ERROR: Atom 7025 velocity is nan nan nan (limit is 6000) ERROR: Atom 7026 velocity is nan nan nan (limit is 6000) ERROR: Atom 8509 velocity is nan nan nan (limit is 6000) ERROR: Atom 8510 velocity is nan nan nan (limit is 6000) ERROR: Atom 8511 velocity is nan nan nan (limit is 6000) ERROR: Atom 5494 velocity is nan nan nan (limit is 6000) ERROR: Atom 5495 velocity is nan nan nan (limit is 6000) ERROR: Atom 5496 velocity is nan nan nan (limit is 6000) ERROR: Atom 4237 velocity is nan nan nan (limit is 6000) ERROR: Atom 4238 velocity is nan nan nan (limit is 6000) ERROR: Atom 4239 velocity is nan nan nan (limit is 6000) ERROR: Atom 3907 velocity is nan nan nan (limit is 6000) ERROR: Atom 3908 velocity is nan nan nan (limit is 6000) ERROR: Atom 3909 velocity is nan nan nan (limit is 6000) ERROR: Atom 5626 velocity is nan nan nan (limit is 6000) ERROR: Atom 5627 velocity is nan nan nan (limit is 6000) ERROR: Atom 5628 velocity is nan nan nan (limit is 6000) ERROR: Atom 6988 velocity is nan nan nan (limit is 6000) ERROR: Atom 6989 velocity is nan nan nan (limit is 6000) ERROR: Atom 6990 velocity is nan nan nan (limit is 6000) ERROR: Atom 1441 velocity is nan nan nan (limit is 6000) ERROR: Atom 1442 velocity is nan nan nan (limit is 6000) ERROR: Atom 1443 velocity is nan nan nan (limit is 6000) ERROR: Atom 6790 velocity is nan nan nan (limit is 6000) ERROR: Atom 6791 velocity is nan nan nan (limit is 6000) ERROR: Atom 6792 velocity is nan nan nan (limit is 6000) ERROR: Atom 6664 velocity is nan nan nan (limit is 6000) ERROR: Atom 6665 velocity is nan nan nan (limit is 6000) ERROR: Atom 6666 velocity is nan nan nan (limit is 6000) ERROR: Atom 8104 velocity is nan nan nan (limit is 6000) ERROR: Atom 8105 velocity is nan nan nan (limit is 6000) ERROR: Atom 8106 velocity is nan nan nan (limit is 6000) ERROR: Atom 3259 velocity is nan nan nan (limit is 6000) ERROR: Atom 3260 velocity is nan nan nan (limit is 6000) ERROR: Atom 3261 velocity is nan nan nan (limit is 6000) ERROR: Atom 6073 velocity is nan nan nan (limit is 6000) ERROR: Atom 6074 velocity is nan nan nan (limit is 6000) ERROR: Atom 6075 velocity is nan nan nan (limit is 6000) ERROR: Atom 6535 velocity is nan nan nan (limit is 6000) ERROR: Atom 6536 velocity is nan nan nan (limit is 6000) ERROR: Atom 6537 velocity is nan nan nan (limit is 6000) ERROR: Atom 838 velocity is nan nan nan (limit is 6000) ERROR: Atom 839 velocity is nan nan nan (limit is 6000) ERROR: Atom 840 velocity is nan nan nan (limit is 6000) ERROR: Atom 5068 velocity is nan nan nan (limit is 6000) ERROR: Atom 5069 velocity is nan nan nan (limit is 6000) ERROR: Atom 5070 velocity is nan nan nan (limit is 6000) ERROR: Atom 8485 velocity is nan nan nan (limit is 6000) ERROR: Atom 8486 velocity is nan nan nan (limit is 6000) ERROR: Atom 8487 velocity is nan nan nan (limit is 6000) ERROR: Atom 6046 velocity is nan nan nan (limit is 6000) ERROR: Atom 6047 velocity is nan nan nan (limit is 6000) ERROR: Atom 6048 velocity is nan nan nan (limit is 6000) ERROR: Atom 6409 velocity is nan nan nan (limit is 6000) ERROR: Atom 6410 velocity is nan nan nan (limit is 6000) ERROR: Atom 6411 velocity is nan nan nan (limit is 6000) ERROR: Atom 6838 velocity is nan nan nan (limit is 6000) ERROR: Atom 6839 velocity is nan nan nan (limit is 6000) ERROR: Atom 6840 velocity is nan nan nan (limit is 6000) ERROR: Atom 5659 velocity is nan nan nan (limit is 6000) ERROR: Atom 5660 velocity is nan nan nan (limit is 6000) ERROR: Atom 5661 velocity is nan nan nan (limit is 6000) ERROR: Atom 7711 velocity is nan nan nan (limit is 6000) ERROR: Atom 7712 velocity is nan nan nan (limit is 6000) ERROR: Atom 7713 velocity is nan nan nan (limit is 6000) ERROR: Atom 7021 velocity is nan nan nan (limit is 6000) ERROR: Atom 7022 velocity is nan nan nan (limit is 6000) ERROR: Atom 7023 velocity is nan nan nan (limit is 6000) ERROR: Atom 5773 velocity is nan nan nan (limit is 6000) ERROR: Atom 5774 velocity is nan nan nan (limit is 6000) ERROR: Atom 5775 velocity is nan nan nan (limit is 6000) ERROR: Atom 2560 velocity is nan nan nan (limit is 6000) ERROR: Atom 2561 velocity is nan nan nan (limit is 6000) ERROR: Atom 2562 velocity is nan nan nan (limit is 6000) ERROR: Atom 3610 velocity is nan nan nan (limit is 6000) ERROR: Atom 3611 velocity is nan nan nan (limit is 6000) ERROR: Atom 3612 velocity is nan nan nan (limit is 6000) ERROR: Atom 6364 velocity is nan nan nan (limit is 6000) ERROR: Atom 6365 velocity is nan nan nan (limit is 6000) ERROR: Atom 6366 velocity is nan nan nan (limit is 6000) ERROR: Atom 6835 velocity is nan nan nan (limit is 6000) ERROR: Atom 6836 velocity is nan nan nan (limit is 6000) ERROR: Atom 6837 velocity is nan nan nan (limit is 6000) ERROR: Atom 7057 velocity is nan nan nan (limit is 6000) ERROR: Atom 7058 velocity is nan nan nan (limit is 6000) ERROR: Atom 7059 velocity is nan nan nan (limit is 6000) ERROR: Atom 3805 velocity is nan nan nan (limit is 6000) ERROR: Atom 3806 velocity is nan nan nan (limit is 6000) ERROR: Atom 3807 velocity is nan nan nan (limit is 6000) ERROR: Atom 8779 velocity is nan nan nan (limit is 6000) ERROR: Atom 8780 velocity is nan nan nan (limit is 6000) ERROR: Atom 8781 velocity is nan nan nan (limit is 6000) ERROR: Atom 8389 velocity is nan nan nan (limit is 6000) ERROR: Atom 8390 velocity is nan nan nan (limit is 6000) ERROR: Atom 8391 velocity is nan nan nan (limit is 6000) ERROR: Atom 3280 velocity is nan nan nan (limit is 6000) ERROR: Atom 3281 velocity is nan nan nan (limit is 6000) ERROR: Atom 3282 velocity is nan nan nan (limit is 6000) ERROR: Atom 1375 velocity is nan nan nan (limit is 6000) ERROR: Atom 1376 velocity is nan nan nan (limit is 6000) ERROR: Atom 1377 velocity is nan nan nan (limit is 6000) ERROR: Atom 8392 velocity is nan nan nan (limit is 6000) ERROR: Atom 8393 velocity is nan nan nan (limit is 6000) ERROR: Atom 8394 velocity is nan nan nan (limit is 6000) ERROR: Atom 8548 velocity is nan nan nan (limit is 6000) ERROR: Atom 8549 velocity is nan nan nan (limit is 6000) ERROR: Atom 8550 velocity is nan nan nan (limit is 6000) ERROR: Atom 6772 velocity is nan nan nan (limit is 6000) ERROR: Atom 6773 velocity is nan nan nan (limit is 6000) ERROR: Atom 6774 velocity is nan nan nan (limit is 6000) ERROR: Atom 4987 velocity is nan nan nan (limit is 6000) ERROR: Atom 4988 velocity is nan nan nan (limit is 6000) ERROR: Atom 4989 velocity is nan nan nan (limit is 6000) ERROR: Atom 8002 velocity is nan nan nan (limit is 6000) ERROR: Atom 8003 velocity is nan nan nan (limit is 6000) ERROR: Atom 8004 velocity is nan nan nan (limit is 6000) ERROR: Atom 4738 velocity is nan nan nan (limit is 6000) ERROR: Atom 4739 velocity is nan nan nan (limit is 6000) ERROR: Atom 4740 velocity is nan nan nan (limit is 6000) ERROR: Atom 1258 velocity is nan nan nan (limit is 6000) ERROR: Atom 1259 velocity is nan nan nan (limit is 6000) ERROR: Atom 1260 velocity is nan nan nan (limit is 6000) ERROR: Atom 157 velocity is nan nan nan (limit is 6000) ERROR: Atom 158 velocity is nan nan nan (limit is 6000) ERROR: Atom 159 velocity is nan nan nan (limit is 6000) ERROR: Atom 2575 velocity is nan nan nan (limit is 6000) ERROR: Atom 2576 velocity is nan nan nan (limit is 6000) ERROR: Atom 2577 velocity is nan nan nan (limit is 6000) ERROR: Atom 4552 velocity is nan nan nan (limit is 6000) ERROR: Atom 4553 velocity is nan nan nan (limit is 6000) ERROR: Atom 4554 velocity is nan nan nan (limit is 6000) ERROR: Atom 5491 velocity is nan nan nan (limit is 6000) ERROR: Atom 5492 velocity is nan nan nan (limit is 6000) ERROR: Atom 5493 velocity is nan nan nan (limit is 6000) ERROR: Atom 5314 velocity is nan nan nan (limit is 6000) ERROR: Atom 5315 velocity is nan nan nan (limit is 6000) ERROR: Atom 5316 velocity is nan nan nan (limit is 6000) ERROR: Atom 202 velocity is nan nan nan (limit is 6000) ERROR: Atom 203 velocity is nan nan nan (limit is 6000) ERROR: Atom 204 velocity is nan nan nan (limit is 6000) ERROR: Atom 400 velocity is nan nan nan (limit is 6000) ERROR: Atom 401 velocity is nan nan nan (limit is 6000) ERROR: Atom 402 velocity is nan nan nan (limit is 6000) ERROR: Atom 6811 velocity is nan nan nan (limit is 6000) ERROR: Atom 6812 velocity is nan nan nan (limit is 6000) ERROR: Atom 6813 velocity is nan nan nan (limit is 6000) ERROR: Atom 7111 velocity is nan nan nan (limit is 6000) ERROR: Atom 7112 velocity is nan nan nan (limit is 6000) ERROR: Atom 7113 velocity is nan nan nan (limit is 6000) ERROR: Atom 6340 velocity is nan nan nan (limit is 6000) ERROR: Atom 6341 velocity is nan nan nan (limit is 6000) ERROR: Atom 6342 velocity is nan nan nan (limit is 6000) ERROR: Atom 7426 velocity is nan nan nan (limit is 6000) ERROR: Atom 7427 velocity is nan nan nan (limit is 6000) ERROR: Atom 7428 velocity is nan nan nan (limit is 6000) ERROR: Atom 6694 velocity is nan nan nan (limit is 6000) ERROR: Atom 6695 velocity is nan nan nan (limit is 6000) ERROR: Atom 6696 velocity is nan nan nan (limit is 6000) ERROR: Atom 5815 velocity is nan nan nan (limit is 6000) ERROR: Atom 5816 velocity is nan nan nan (limit is 6000) ERROR: Atom 5817 velocity is nan nan nan (limit is 6000) ERROR: Atom 670 velocity is nan nan nan (limit is 6000) ERROR: Atom 671 velocity is nan nan nan (limit is 6000) ERROR: Atom 672 velocity is nan nan nan (limit is 6000) ERROR: Atom 2296 velocity is nan nan nan (limit is 6000) ERROR: Atom 2297 velocity is nan nan nan (limit is 6000) ERROR: Atom 2298 velocity is nan nan nan (limit is 6000) ERROR: Atom 9149 velocity is nan nan nan (limit is 6000) ERROR: Atom 9150 velocity is nan nan nan (limit is 6000) ERROR: Atom 6610 velocity is nan nan nan (limit is 6000) ERROR: Atom 6611 velocity is nan nan nan (limit is 6000) ERROR: Atom 6612 velocity is nan nan nan (limit is 6000) ERROR: Atom 4549 velocity is nan nan nan (limit is 6000) ERROR: Atom 4550 velocity is nan nan nan (limit is 6000) ERROR: Atom 4551 velocity is nan nan nan (limit is 6000) ERROR: Atom 4921 velocity is nan nan nan (limit is 6000) ERROR: Atom 4922 velocity is nan nan nan (limit is 6000) ERROR: Atom 4923 velocity is nan nan nan (limit is 6000) ERROR: Atom 9153 velocity is nan nan nan (limit is 6000) ERROR: Atom 9154 velocity is nan nan nan (limit is 6000) ERROR: Atom 9151 velocity is nan nan nan (limit is 6000) ERROR: Atom 9152 velocity is nan nan nan (limit is 6000) ERROR: Atom 4663 velocity is nan nan nan (limit is 6000) ERROR: Atom 4664 velocity is nan nan nan (limit is 6000) ERROR: Atom 4665 velocity is nan nan nan (limit is 6000) ERROR: Atom 3694 velocity is nan nan nan (limit is 6000) ERROR: Atom 3695 velocity is nan nan nan (limit is 6000) ERROR: Atom 3696 velocity is nan nan nan (limit is 6000) ERROR: Atom 4411 velocity is nan nan nan (limit is 6000) ERROR: Atom 4412 velocity is nan nan nan (limit is 6000) ERROR: Atom 4413 velocity is nan nan nan (limit is 6000) ERROR: Atom 832 velocity is nan nan nan (limit is 6000) ERROR: Atom 833 velocity is nan nan nan (limit is 6000) ERROR: Atom 834 velocity is nan nan nan (limit is 6000) ERROR: Atom 277 velocity is nan nan nan (limit is 6000) ERROR: Atom 278 velocity is nan nan nan (limit is 6000) ERROR: Atom 279 velocity is nan nan nan (limit is 6000) ERROR: Atom 5896 velocity is nan nan nan (limit is 6000) ERROR: Atom 5897 velocity is nan nan nan (limit is 6000) ERROR: Atom 5898 velocity is nan nan nan (limit is 6000) ERROR: Atom 1900 velocity is nan nan nan (limit is 6000) ERROR: Atom 1901 velocity is nan nan nan (limit is 6000) ERROR: Atom 1902 velocity is nan nan nan (limit is 6000) ERROR: Atom 6286 velocity is nan nan nan (limit is 6000) ERROR: Atom 6287 velocity is nan nan nan (limit is 6000) ERROR: Atom 6288 velocity is nan nan nan (limit is 6000) ERROR: Atom 7213 velocity is nan nan nan (limit is 6000) ERROR: Atom 7214 velocity is nan nan nan (limit is 6000) ERROR: Atom 7215 velocity is nan nan nan (limit is 6000) ERROR: Atom 4900 velocity is nan nan nan (limit is 6000) ERROR: Atom 4901 velocity is nan nan nan (limit is 6000) ERROR: Atom 4902 velocity is nan nan nan (limit is 6000) ERROR: Atom 5404 velocity is nan nan nan (limit is 6000) ERROR: Atom 5405 velocity is nan nan nan (limit is 6000) ERROR: Atom 5406 velocity is nan nan nan (limit is 6000) ERROR: Atom 7342 velocity is nan nan nan (limit is 6000) ERROR: Atom 7343 velocity is nan nan nan (limit is 6000) ERROR: Atom 7344 velocity is nan nan nan (limit is 6000) ERROR: Atom 1498 velocity is nan nan nan (limit is 6000) ERROR: Atom 1499 velocity is nan nan nan (limit is 6000) ERROR: Atom 1500 velocity is nan nan nan (limit is 6000) ERROR: Atom 5791 velocity is nan nan nan (limit is 6000) ERROR: Atom 5792 velocity is nan nan nan (limit is 6000) ERROR: Atom 5793 velocity is nan nan nan (limit is 6000) ERROR: Atom 8638 velocity is nan nan nan (limit is 6000) ERROR: Atom 8639 velocity is nan nan nan (limit is 6000) ERROR: Atom 8640 velocity is nan nan nan (limit is 6000) ERROR: Atom 2779 velocity is nan nan nan (limit is 6000) ERROR: Atom 2780 velocity is nan nan nan (limit is 6000) ERROR: Atom 2781 velocity is nan nan nan (limit is 6000) ERROR: Atom 7504 velocity is nan nan nan (limit is 6000) ERROR: Atom 7505 velocity is nan nan nan (limit is 6000) ERROR: Atom 7506 velocity is nan nan nan (limit is 6000) ERROR: Atom 2458 velocity is nan nan nan (limit is 6000) ERROR: Atom 2459 velocity is nan nan nan (limit is 6000) ERROR: Atom 2460 velocity is nan nan nan (limit is 6000) ERROR: Atom 3001 velocity is nan nan nan (limit is 6000) ERROR: Atom 3002 velocity is nan nan nan (limit is 6000) ERROR: Atom 3003 velocity is nan nan nan (limit is 6000) ERROR: Atom 2488 velocity is nan nan nan (limit is 6000) ERROR: Atom 2489 velocity is nan nan nan (limit is 6000) ERROR: Atom 2490 velocity is nan nan nan (limit is 6000) ERROR: Atom 8623 velocity is nan nan nan (limit is 6000) ERROR: Atom 8624 velocity is nan nan nan (limit is 6000) ERROR: Atom 8625 velocity is nan nan nan (limit is 6000) ERROR: Atom 6379 velocity is nan nan nan (limit is 6000) ERROR: Atom 6380 velocity is nan nan nan (limit is 6000) ERROR: Atom 6381 velocity is nan nan nan (limit is 6000) ERROR: Atom 4144 velocity is nan nan nan (limit is 6000) ERROR: Atom 4145 velocity is nan nan nan (limit is 6000) ERROR: Atom 4146 velocity is nan nan nan (limit is 6000) ERROR: Atom 5695 velocity is nan nan nan (limit is 6000) ERROR: Atom 5696 velocity is nan nan nan (limit is 6000) ERROR: Atom 5697 velocity is nan nan nan (limit is 6000) ERROR: Atom 6886 velocity is nan nan nan (limit is 6000) ERROR: Atom 6887 velocity is nan nan nan (limit is 6000) ERROR: Atom 6888 velocity is nan nan nan (limit is 6000) ERROR: Atom 3235 velocity is nan nan nan (limit is 6000) ERROR: Atom 3236 velocity is nan nan nan (limit is 6000) ERROR: Atom 3237 velocity is nan nan nan (limit is 6000) ERROR: Atom 199 velocity is nan nan nan (limit is 6000) ERROR: Atom 200 velocity is nan nan nan (limit is 6000) ERROR: Atom 201 velocity is nan nan nan (limit is 6000) ERROR: Atom 6238 velocity is nan nan nan (limit is 6000) ERROR: Atom 6239 velocity is nan nan nan (limit is 6000) ERROR: Atom 6240 velocity is nan nan nan (limit is 6000) ERROR: Atom 1321 velocity is nan nan nan (limit is 6000) ERROR: Atom 1322 velocity is nan nan nan (limit is 6000) ERROR: Atom 1323 velocity is nan nan nan (limit is 6000) ERROR: Atom 8944 velocity is nan nan nan (limit is 6000) ERROR: Atom 8945 velocity is nan nan nan (limit is 6000) ERROR: Atom 8946 velocity is nan nan nan (limit is 6000) ERROR: Atom 4885 velocity is nan nan nan (limit is 6000) ERROR: Atom 4886 velocity is nan nan nan (limit is 6000) ERROR: Atom 4887 velocity is nan nan nan (limit is 6000) ERROR: Atom 8440 velocity is nan nan nan (limit is 6000) ERROR: Atom 8441 velocity is nan nan nan (limit is 6000) ERROR: Atom 8442 velocity is nan nan nan (limit is 6000) ERROR: Atom 5050 velocity is nan nan nan (limit is 6000) ERROR: Atom 5051 velocity is nan nan nan (limit is 6000) ERROR: Atom 5052 velocity is nan nan nan (limit is 6000) ERROR: Atom 3220 velocity is nan nan nan (limit is 6000) ERROR: Atom 3221 velocity is nan nan nan (limit is 6000) ERROR: Atom 3222 velocity is nan nan nan (limit is 6000) ERROR: Atom 5077 velocity is nan nan nan (limit is 6000) ERROR: Atom 5078 velocity is nan nan nan (limit is 6000) ERROR: Atom 5079 velocity is nan nan nan (limit is 6000) ERROR: Atom 4516 velocity is nan nan nan (limit is 6000) ERROR: Atom 4517 velocity is nan nan nan (limit is 6000) ERROR: Atom 4518 velocity is nan nan nan (limit is 6000) ERROR: Atom 4123 velocity is nan nan nan (limit is 6000) ERROR: Atom 4124 velocity is nan nan nan (limit is 6000) ERROR: Atom 4125 velocity is nan nan nan (limit is 6000) ERROR: Atom 9155 velocity is nan nan nan (limit is 6000) ERROR: Atom 9156 velocity is nan nan nan (limit is 6000) ERROR: Atom 6082 velocity is nan nan nan (limit is 6000) ERROR: Atom 6083 velocity is nan nan nan (limit is 6000) ERROR: Atom 6084 velocity is nan nan nan (limit is 6000) ERROR: Atom 5434 velocity is nan nan nan (limit is 6000) ERROR: Atom 5435 velocity is nan nan nan (limit is 6000) ERROR: Atom 5436 velocity is nan nan nan (limit is 6000) ERROR: Atom 7759 velocity is nan nan nan (limit is 6000) ERROR: Atom 7760 velocity is nan nan nan (limit is 6000) ERROR: Atom 7761 velocity is nan nan nan (limit is 6000) ERROR: Atom 3580 velocity is nan nan nan (limit is 6000) ERROR: Atom 3581 velocity is nan nan nan (limit is 6000) ERROR: Atom 3582 velocity is nan nan nan (limit is 6000) ERROR: Atom 7738 velocity is nan nan nan (limit is 6000) ERROR: Atom 7739 velocity is nan nan nan (limit is 6000) ERROR: Atom 7740 velocity is nan nan nan (limit is 6000) ERROR: Atom 2311 velocity is nan nan nan (limit is 6000) ERROR: Atom 2312 velocity is nan nan nan (limit is 6000) ERROR: Atom 2313 velocity is nan nan nan (limit is 6000) ERROR: Atom 2845 velocity is nan nan nan (limit is 6000) ERROR: Atom 2846 velocity is nan nan nan (limit is 6000) ERROR: Atom 2847 velocity is nan nan nan (limit is 6000) ERROR: Atom 4831 velocity is nan nan nan (limit is 6000) ERROR: Atom 4832 velocity is nan nan nan (limit is 6000) ERROR: Atom 4833 velocity is nan nan nan (limit is 6000) ERROR: Atom 7621 velocity is nan nan nan (limit is 6000) ERROR: Atom 7622 velocity is nan nan nan (limit is 6000) ERROR: Atom 7623 velocity is nan nan nan (limit is 6000) ERROR: Atom 967 velocity is nan nan nan (limit is 6000) ERROR: Atom 968 velocity is nan nan nan (limit is 6000) ERROR: Atom 969 velocity is nan nan nan (limit is 6000) ERROR: Atom 2431 velocity is nan nan nan (limit is 6000) ERROR: Atom 2432 velocity is nan nan nan (limit is 6000) ERROR: Atom 2433 velocity is nan nan nan (limit is 6000) ERROR: Atom 3196 velocity is nan nan nan (limit is 6000) ERROR: Atom 3197 velocity is nan nan nan (limit is 6000) ERROR: Atom 3198 velocity is nan nan nan (limit is 6000) ERROR: Atom 1378 velocity is nan nan nan (limit is 6000) ERROR: Atom 1379 velocity is nan nan nan (limit is 6000) ERROR: Atom 1380 velocity is nan nan nan (limit is 6000) ERROR: Atom 8038 velocity is nan nan nan (limit is 6000) ERROR: Atom 8039 velocity is nan nan nan (limit is 6000) ERROR: Atom 8040 velocity is nan nan nan (limit is 6000) ERROR: Atom 3055 velocity is nan nan nan (limit is 6000) ERROR: Atom 3056 velocity is nan nan nan (limit is 6000) ERROR: Atom 3057 velocity is nan nan nan (limit is 6000) ERROR: Atom 2128 velocity is nan nan nan (limit is 6000) ERROR: Atom 2129 velocity is nan nan nan (limit is 6000) ERROR: Atom 2130 velocity is nan nan nan (limit is 6000) ERROR: Atom 4969 velocity is nan nan nan (limit is 6000) ERROR: Atom 4970 velocity is nan nan nan (limit is 6000) ERROR: Atom 4971 velocity is nan nan nan (limit is 6000) ERROR: Atom 7240 velocity is nan nan nan (limit is 6000) ERROR: Atom 7241 velocity is nan nan nan (limit is 6000) ERROR: Atom 7242 velocity is nan nan nan (limit is 6000) ERROR: Atom 5944 velocity is nan nan nan (limit is 6000) ERROR: Atom 5945 velocity is nan nan nan (limit is 6000) ERROR: Atom 5946 velocity is nan nan nan (limit is 6000) ERROR: Atom 8752 velocity is nan nan nan (limit is 6000) ERROR: Atom 8753 velocity is nan nan nan (limit is 6000) ERROR: Atom 8754 velocity is nan nan nan (limit is 6000) ERROR: Atom 52 velocity is nan nan nan (limit is 6000) ERROR: Atom 53 velocity is nan nan nan (limit is 6000) ERROR: Atom 54 velocity is nan nan nan (limit is 6000) ERROR: Atom 3499 velocity is nan nan nan (limit is 6000) ERROR: Atom 3500 velocity is nan nan nan (limit is 6000) ERROR: Atom 3501 velocity is nan nan nan (limit is 6000) ERROR: Atom 6718 velocity is nan nan nan (limit is 6000) ERROR: Atom 6719 velocity is nan nan nan (limit is 6000) ERROR: Atom 6720 velocity is nan nan nan (limit is 6000) ERROR: Atom 7516 velocity is nan nan nan (limit is 6000) ERROR: Atom 7517 velocity is nan nan nan (limit is 6000) ERROR: Atom 7518 velocity is nan nan nan (limit is 6000) ERROR: Atom 1018 velocity is nan nan nan (limit is 6000) ERROR: Atom 1019 velocity is nan nan nan (limit is 6000) ERROR: Atom 1020 velocity is nan nan nan (limit is 6000) ERROR: Atom 2929 velocity is nan nan nan (limit is 6000) ERROR: Atom 2930 velocity is nan nan nan (limit is 6000) ERROR: Atom 2931 velocity is nan nan nan (limit is 6000) ERROR: Atom 5188 velocity is nan nan nan (limit is 6000) ERROR: Atom 5189 velocity is nan nan nan (limit is 6000) ERROR: Atom 5190 velocity is nan nan nan (limit is 6000) ERROR: Atom 5344 velocity is nan nan nan (limit is 6000) ERROR: Atom 5345 velocity is nan nan nan (limit is 6000) ERROR: Atom 5346 velocity is nan nan nan (limit is 6000) ERROR: Atom 7846 velocity is nan nan nan (limit is 6000) ERROR: Atom 7847 velocity is nan nan nan (limit is 6000) ERROR: Atom 7848 velocity is nan nan nan (limit is 6000) ERROR: Atom 3472 velocity is nan nan nan (limit is 6000) ERROR: Atom 3473 velocity is nan nan nan (limit is 6000) ERROR: Atom 3474 velocity is nan nan nan (limit is 6000) ERROR: Atom 5224 velocity is nan nan nan (limit is 6000) ERROR: Atom 5225 velocity is nan nan nan (limit is 6000) ERROR: Atom 5226 velocity is nan nan nan (limit is 6000) ERROR: Atom 1453 velocity is nan nan nan (limit is 6000) ERROR: Atom 1454 velocity is nan nan nan (limit is 6000) ERROR: Atom 1455 velocity is nan nan nan (limit is 6000) ERROR: Atom 547 velocity is nan nan nan (limit is 6000) ERROR: Atom 548 velocity is nan nan nan (limit is 6000) ERROR: Atom 549 velocity is nan nan nan (limit is 6000) ERROR: Atom 8527 velocity is nan nan nan (limit is 6000) ERROR: Atom 8528 velocity is nan nan nan (limit is 6000) ERROR: Atom 8529 velocity is nan nan nan (limit is 6000) ERROR: Atom 22 velocity is nan nan nan (limit is 6000) ERROR: Atom 23 velocity is nan nan nan (limit is 6000) ERROR: Atom 24 velocity is nan nan nan (limit is 6000) ERROR: Atom 2659 velocity is nan nan nan (limit is 6000) ERROR: Atom 2660 velocity is nan nan nan (limit is 6000) ERROR: Atom 2661 velocity is nan nan nan (limit is 6000) ERROR: Atom 2419 velocity is nan nan nan (limit is 6000) ERROR: Atom 2420 velocity is nan nan nan (limit is 6000) ERROR: Atom 2421 velocity is nan nan nan (limit is 6000) ERROR: Atom 2179 velocity is nan nan nan (limit is 6000) ERROR: Atom 2180 velocity is nan nan nan (limit is 6000) ERROR: Atom 2181 velocity is nan nan nan (limit is 6000) ERROR: Atom 2263 velocity is nan nan nan (limit is 6000) ERROR: Atom 2264 velocity is nan nan nan (limit is 6000) ERROR: Atom 2265 velocity is nan nan nan (limit is 6000) ERROR: Atom 2737 velocity is nan nan nan (limit is 6000) ERROR: Atom 2738 velocity is nan nan nan (limit is 6000) ERROR: Atom 2739 velocity is nan nan nan (limit is 6000) ERROR: Atom 8158 velocity is nan nan nan (limit is 6000) ERROR: Atom 8159 velocity is nan nan nan (limit is 6000) ERROR: Atom 8160 velocity is nan nan nan (limit is 6000) ERROR: Atom 6871 velocity is nan nan nan (limit is 6000) ERROR: Atom 6872 velocity is nan nan nan (limit is 6000) ERROR: Atom 6873 velocity is nan nan nan (limit is 6000) ERROR: Atom 4735 velocity is nan nan nan (limit is 6000) ERROR: Atom 4736 velocity is nan nan nan (limit is 6000) ERROR: Atom 4737 velocity is nan nan nan (limit is 6000) ERROR: Atom 8983 velocity is nan nan nan (limit is 6000) ERROR: Atom 8984 velocity is nan nan nan (limit is 6000) ERROR: Atom 8985 velocity is nan nan nan (limit is 6000) ERROR: Atom 7384 velocity is nan nan nan (limit is 6000) ERROR: Atom 7385 velocity is nan nan nan (limit is 6000) ERROR: Atom 7386 velocity is nan nan nan (limit is 6000) ERROR: Atom 4912 velocity is nan nan nan (limit is 6000) ERROR: Atom 4913 velocity is nan nan nan (limit is 6000) ERROR: Atom 4914 velocity is nan nan nan (limit is 6000) ERROR: Atom 8743 velocity is nan nan nan (limit is 6000) ERROR: Atom 8744 velocity is nan nan nan (limit is 6000) ERROR: Atom 8745 velocity is nan nan nan (limit is 6000) ERROR: Atom 6022 velocity is nan nan nan (limit is 6000) ERROR: Atom 6023 velocity is nan nan nan (limit is 6000) ERROR: Atom 6024 velocity is nan nan nan (limit is 6000) ERROR: Atom 6478 velocity is nan nan nan (limit is 6000) ERROR: Atom 6479 velocity is nan nan nan (limit is 6000) ERROR: Atom 6480 velocity is nan nan nan (limit is 6000) ERROR: Atom 4240 velocity is nan nan nan (limit is 6000) ERROR: Atom 4241 velocity is nan nan nan (limit is 6000) ERROR: Atom 4242 velocity is nan nan nan (limit is 6000) ERROR: Atom 6016 velocity is nan nan nan (limit is 6000) ERROR: Atom 6017 velocity is nan nan nan (limit is 6000) ERROR: Atom 6018 velocity is nan nan nan (limit is 6000) ERROR: Atom 5338 velocity is nan nan nan (limit is 6000) ERROR: Atom 5339 velocity is nan nan nan (limit is 6000) ERROR: Atom 5340 velocity is nan nan nan (limit is 6000) ERROR: Atom 550 velocity is nan nan nan (limit is 6000) ERROR: Atom 551 velocity is nan nan nan (limit is 6000) ERROR: Atom 552 velocity is nan nan nan (limit is 6000) ERROR: Atom 8518 velocity is nan nan nan (limit is 6000) ERROR: Atom 8519 velocity is nan nan nan (limit is 6000) ERROR: Atom 8520 velocity is nan nan nan (limit is 6000) ERROR: Atom 6922 velocity is nan nan nan (limit is 6000) ERROR: Atom 6923 velocity is nan nan nan (limit is 6000) ERROR: Atom 6924 velocity is nan nan nan (limit is 6000) ERROR: Atom 7702 velocity is nan nan nan (limit is 6000) ERROR: Atom 7703 velocity is nan nan nan (limit is 6000) ERROR: Atom 7704 velocity is nan nan nan (limit is 6000) ERROR: Atom 6685 velocity is nan nan nan (limit is 6000) ERROR: Atom 6686 velocity is nan nan nan (limit is 6000) ERROR: Atom 6687 velocity is nan nan nan (limit is 6000) ERROR: Atom 5980 velocity is nan nan nan (limit is 6000) ERROR: Atom 5981 velocity is nan nan nan (limit is 6000) ERROR: Atom 5982 velocity is nan nan nan (limit is 6000) ERROR: Atom 5503 velocity is nan nan nan (limit is 6000) ERROR: Atom 5504 velocity is nan nan nan (limit is 6000) ERROR: Atom 5505 velocity is nan nan nan (limit is 6000) ERROR: Atom 1723 velocity is nan nan nan (limit is 6000) ERROR: Atom 1724 velocity is nan nan nan (limit is 6000) ERROR: Atom 1725 velocity is nan nan nan (limit is 6000) ERROR: Atom 5293 velocity is nan nan nan (limit is 6000) ERROR: Atom 5294 velocity is nan nan nan (limit is 6000) ERROR: Atom 5295 velocity is nan nan nan (limit is 6000) ERROR: Atom 5917 velocity is nan nan nan (limit is 6000) ERROR: Atom 5918 velocity is nan nan nan (limit is 6000) ERROR: Atom 5919 velocity is nan nan nan (limit is 6000) ERROR: Atom 7810 velocity is nan nan nan (limit is 6000) ERROR: Atom 7811 velocity is nan nan nan (limit is 6000) ERROR: Atom 7812 velocity is nan nan nan (limit is 6000) ERROR: Atom 4627 velocity is nan nan nan (limit is 6000) ERROR: Atom 4628 velocity is nan nan nan (limit is 6000) ERROR: Atom 4629 velocity is nan nan nan (limit is 6000) ERROR: Atom 7198 velocity is nan nan nan (limit is 6000) ERROR: Atom 7199 velocity is nan nan nan (limit is 6000) ERROR: Atom 7200 velocity is nan nan nan (limit is 6000) ERROR: Atom 5707 velocity is nan nan nan (limit is 6000) ERROR: Atom 5708 velocity is nan nan nan (limit is 6000) ERROR: Atom 5709 velocity is nan nan nan (limit is 6000) ERROR: Atom 6445 velocity is nan nan nan (limit is 6000) ERROR: Atom 6446 velocity is nan nan nan (limit is 6000) ERROR: Atom 6447 velocity is nan nan nan (limit is 6000) ERROR: Atom 5446 velocity is nan nan nan (limit is 6000) ERROR: Atom 5447 velocity is nan nan nan (limit is 6000) ERROR: Atom 5448 velocity is nan nan nan (limit is 6000) ERROR: Atom 4129 velocity is nan nan nan (limit is 6000) ERROR: Atom 4130 velocity is nan nan nan (limit is 6000) ERROR: Atom 4131 velocity is nan nan nan (limit is 6000) ERROR: Atom 448 velocity is nan nan nan (limit is 6000) ERROR: Atom 449 velocity is nan nan nan (limit is 6000) ERROR: Atom 450 velocity is nan nan nan (limit is 6000) ERROR: Atom 4453 velocity is nan nan nan (limit is 6000) ERROR: Atom 4454 velocity is nan nan nan (limit is 6000) ERROR: Atom 4455 velocity is nan nan nan (limit is 6000) ERROR: Atom 4489 velocity is nan nan nan (limit is 6000) ERROR: Atom 4490 velocity is nan nan nan (limit is 6000) ERROR: Atom 4491 velocity is nan nan nan (limit is 6000) ERROR: Atom 2773 velocity is nan nan nan (limit is 6000) ERROR: Atom 2774 velocity is nan nan nan (limit is 6000) ERROR: Atom 2775 velocity is nan nan nan (limit is 6000) ERROR: Atom 6673 velocity is nan nan nan (limit is 6000) ERROR: Atom 6674 velocity is nan nan nan (limit is 6000) ERROR: Atom 6675 velocity is nan nan nan (limit is 6000) ERROR: Atom 6577 velocity is nan nan nan (limit is 6000) ERROR: Atom 6578 velocity is nan nan nan (limit is 6000) ERROR: Atom 6579 velocity is nan nan nan (limit is 6000) ERROR: Atom 8530 velocity is nan nan nan (limit is 6000) ERROR: Atom 8531 velocity is nan nan nan (limit is 6000) ERROR: Atom 8532 velocity is nan nan nan (limit is 6000) ERROR: Atom 4756 velocity is nan nan nan (limit is 6000) ERROR: Atom 4757 velocity is nan nan nan (limit is 6000) ERROR: Atom 4758 velocity is nan nan nan (limit is 6000) ERROR: Atom 6247 velocity is nan nan nan (limit is 6000) ERROR: Atom 6248 velocity is nan nan nan (limit is 6000) ERROR: Atom 6249 velocity is nan nan nan (limit is 6000) ERROR: Atom 6553 velocity is nan nan nan (limit is 6000) ERROR: Atom 6554 velocity is nan nan nan (limit is 6000) ERROR: Atom 6555 velocity is nan nan nan (limit is 6000) ERROR: Atom 6592 velocity is nan nan nan (limit is 6000) ERROR: Atom 6593 velocity is nan nan nan (limit is 6000) ERROR: Atom 6594 velocity is nan nan nan (limit is 6000) ERROR: Atom 3541 velocity is nan nan nan (limit is 6000) ERROR: Atom 3542 velocity is nan nan nan (limit is 6000) ERROR: Atom 3543 velocity is nan nan nan (limit is 6000) ERROR: Atom 1561 velocity is nan nan nan (limit is 6000) ERROR: Atom 1562 velocity is nan nan nan (limit is 6000) ERROR: Atom 1563 velocity is nan nan nan (limit is 6000) ERROR: Atom 3937 velocity is nan nan nan (limit is 6000) ERROR: Atom 3938 velocity is nan nan nan (limit is 6000) ERROR: Atom 3939 velocity is nan nan nan (limit is 6000) ERROR: Atom 7918 velocity is nan nan nan (limit is 6000) ERROR: Atom 7919 velocity is nan nan nan (limit is 6000) ERROR: Atom 7920 velocity is nan nan nan (limit is 6000) ERROR: Atom 841 velocity is nan nan nan (limit is 6000) ERROR: Atom 842 velocity is nan nan nan (limit is 6000) ERROR: Atom 843 velocity is nan nan nan (limit is 6000) ERROR: Atom 6676 velocity is nan nan nan (limit is 6000) ERROR: Atom 6677 velocity is nan nan nan (limit is 6000) ERROR: Atom 6678 velocity is nan nan nan (limit is 6000) ERROR: Atom 4777 velocity is nan nan nan (limit is 6000) ERROR: Atom 4778 velocity is nan nan nan (limit is 6000) ERROR: Atom 4779 velocity is nan nan nan (limit is 6000) ERROR: Atom 6688 velocity is nan nan nan (limit is 6000) ERROR: Atom 6689 velocity is nan nan nan (limit is 6000) ERROR: Atom 6690 velocity is nan nan nan (limit is 6000) ERROR: Atom 691 velocity is nan nan nan (limit is 6000) ERROR: Atom 692 velocity is nan nan nan (limit is 6000) ERROR: Atom 693 velocity is nan nan nan (limit is 6000) ERROR: Atom 7183 velocity is nan nan nan (limit is 6000) ERROR: Atom 7184 velocity is nan nan nan (limit is 6000) ERROR: Atom 7185 velocity is nan nan nan (limit is 6000) ERROR: Atom 2395 velocity is nan nan nan (limit is 6000) ERROR: Atom 2396 velocity is nan nan nan (limit is 6000) ERROR: Atom 2397 velocity is nan nan nan (limit is 6000) ERROR: Atom 5686 velocity is nan nan nan (limit is 6000) ERROR: Atom 5687 velocity is nan nan nan (limit is 6000) ERROR: Atom 5688 velocity is nan nan nan (limit is 6000) ERROR: Atom 5269 velocity is nan nan nan (limit is 6000) ERROR: Atom 5270 velocity is nan nan nan (limit is 6000) ERROR: Atom 5271 velocity is nan nan nan (limit is 6000) ERROR: Atom 946 velocity is nan nan nan (limit is 6000) ERROR: Atom 947 velocity is nan nan nan (limit is 6000) ERROR: Atom 948 velocity is nan nan nan (limit is 6000) ERROR: Atom 7663 velocity is nan nan nan (limit is 6000) ERROR: Atom 7664 velocity is nan nan nan (limit is 6000) ERROR: Atom 7665 velocity is nan nan nan (limit is 6000) ERROR: Atom 2143 velocity is nan nan nan (limit is 6000) ERROR: Atom 2144 velocity is nan nan nan (limit is 6000) ERROR: Atom 2145 velocity is nan nan nan (limit is 6000) ERROR: Atom 5356 velocity is nan nan nan (limit is 6000) ERROR: Atom 5357 velocity is nan nan nan (limit is 6000) ERROR: Atom 5358 velocity is nan nan nan (limit is 6000) ERROR: Atom 6352 velocity is nan nan nan (limit is 6000) ERROR: Atom 6353 velocity is nan nan nan (limit is 6000) ERROR: Atom 6354 velocity is nan nan nan (limit is 6000) ERROR: Atom 1978 velocity is nan nan nan (limit is 6000) ERROR: Atom 1979 velocity is nan nan nan (limit is 6000) ERROR: Atom 1980 velocity is nan nan nan (limit is 6000) ERROR: Atom 3682 velocity is nan nan nan (limit is 6000) ERROR: Atom 3683 velocity is nan nan nan (limit is 6000) ERROR: Atom 3684 velocity is nan nan nan (limit is 6000) ERROR: Atom 7414 velocity is nan nan nan (limit is 6000) ERROR: Atom 7415 velocity is nan nan nan (limit is 6000) ERROR: Atom 7416 velocity is nan nan nan (limit is 6000) ERROR: Atom 2476 velocity is nan nan nan (limit is 6000) ERROR: Atom 2477 velocity is nan nan nan (limit is 6000) ERROR: Atom 2478 velocity is nan nan nan (limit is 6000) ERROR: Atom 8491 velocity is nan nan nan (limit is 6000) ERROR: Atom 8492 velocity is nan nan nan (limit is 6000) ERROR: Atom 8493 velocity is nan nan nan (limit is 6000) ERROR: Atom 1813 velocity is nan nan nan (limit is 6000) ERROR: Atom 1814 velocity is nan nan nan (limit is 6000) ERROR: Atom 1815 velocity is nan nan nan (limit is 6000) ERROR: Atom 4843 velocity is nan nan nan (limit is 6000) ERROR: Atom 4844 velocity is nan nan nan (limit is 6000) ERROR: Atom 4845 velocity is nan nan nan (limit is 6000) ERROR: Atom 8863 velocity is nan nan nan (limit is 6000) ERROR: Atom 8864 velocity is nan nan nan (limit is 6000) ERROR: Atom 8865 velocity is nan nan nan (limit is 6000) ERROR: Atom 6202 velocity is nan nan nan (limit is 6000) ERROR: Atom 6203 velocity is nan nan nan (limit is 6000) ERROR: Atom 6204 velocity is nan nan nan (limit is 6000) ERROR: Atom 5668 velocity is nan nan nan (limit is 6000) ERROR: Atom 5669 velocity is nan nan nan (limit is 6000) ERROR: Atom 5670 velocity is nan nan nan (limit is 6000) ERROR: Atom 4774 velocity is nan nan nan (limit is 6000) ERROR: Atom 4775 velocity is nan nan nan (limit is 6000) ERROR: Atom 4776 velocity is nan nan nan (limit is 6000) ERROR: Atom 6754 velocity is nan nan nan (limit is 6000) ERROR: Atom 6755 velocity is nan nan nan (limit is 6000) ERROR: Atom 6756 velocity is nan nan nan (limit is 6000) ERROR: Atom 1078 velocity is nan nan nan (limit is 6000) ERROR: Atom 1079 velocity is nan nan nan (limit is 6000) ERROR: Atom 1080 velocity is nan nan nan (limit is 6000) ERROR: Atom 6421 velocity is nan nan nan (limit is 6000) ERROR: Atom 6422 velocity is nan nan nan (limit is 6000) ERROR: Atom 6423 velocity is nan nan nan (limit is 6000) ERROR: Atom 7357 velocity is nan nan nan (limit is 6000) ERROR: Atom 7358 velocity is nan nan nan (limit is 6000) ERROR: Atom 7359 velocity is nan nan nan (limit is 6000) ERROR: Atom 6211 velocity is nan nan nan (limit is 6000) ERROR: Atom 6212 velocity is nan nan nan (limit is 6000) ERROR: Atom 6213 velocity is nan nan nan (limit is 6000) ERROR: Atom 7315 velocity is nan nan nan (limit is 6000) ERROR: Atom 7316 velocity is nan nan nan (limit is 6000) ERROR: Atom 7317 velocity is nan nan nan (limit is 6000) ERROR: Atom 220 velocity is nan nan nan (limit is 6000) ERROR: Atom 221 velocity is nan nan nan (limit is 6000) ERROR: Atom 222 velocity is nan nan nan (limit is 6000) ERROR: Atom 7180 velocity is nan nan nan (limit is 6000) ERROR: Atom 7181 velocity is nan nan nan (limit is 6000) ERROR: Atom 7182 velocity is nan nan nan (limit is 6000) ERROR: Atom 3904 velocity is nan nan nan (limit is 6000) ERROR: Atom 3905 velocity is nan nan nan (limit is 6000) ERROR: Atom 3906 velocity is nan nan nan (limit is 6000) ERROR: Atom 148 velocity is nan nan nan (limit is 6000) ERROR: Atom 149 velocity is nan nan nan (limit is 6000) ERROR: Atom 150 velocity is nan nan nan (limit is 6000) ERROR: Atom 8875 velocity is nan nan nan (limit is 6000) ERROR: Atom 8876 velocity is nan nan nan (limit is 6000) ERROR: Atom 8877 velocity is nan nan nan (limit is 6000) ERROR: Atom 667 velocity is nan nan nan (limit is 6000) ERROR: Atom 668 velocity is nan nan nan (limit is 6000) ERROR: Atom 669 velocity is nan nan nan (limit is 6000) ERROR: Atom 58 velocity is nan nan nan (limit is 6000) ERROR: Atom 59 velocity is nan nan nan (limit is 6000) ERROR: Atom 60 velocity is nan nan nan (limit is 6000) ERROR: Atom 8071 velocity is nan nan nan (limit is 6000) ERROR: Atom 8072 velocity is nan nan nan (limit is 6000) ERROR: Atom 8073 velocity is nan nan nan (limit is 6000) ERROR: Atom 8068 velocity is nan nan nan (limit is 6000) ERROR: Atom 8069 velocity is nan nan nan (limit is 6000) ERROR: Atom 8070 velocity is nan nan nan (limit is 6000) ERROR: Atom 7945 velocity is nan nan nan (limit is 6000) ERROR: Atom 7946 velocity is nan nan nan (limit is 6000) ERROR: Atom 7947 velocity is nan nan nan (limit is 6000) ERROR: Atom 289 velocity is nan nan nan (limit is 6000) ERROR: Atom 290 velocity is nan nan nan (limit is 6000) ERROR: Atom 291 velocity is nan nan nan (limit is 6000) ERROR: Atom 7375 velocity is nan nan nan (limit is 6000) ERROR: Atom 7376 velocity is nan nan nan (limit is 6000) ERROR: Atom 7377 velocity is nan nan nan (limit is 6000) ERROR: Atom 286 velocity is nan nan nan (limit is 6000) ERROR: Atom 287 velocity is nan nan nan (limit is 6000) ERROR: Atom 288 velocity is nan nan nan (limit is 6000) ERROR: Atom 8317 velocity is nan nan nan (limit is 6000) ERROR: Atom 8318 velocity is nan nan nan (limit is 6000) ERROR: Atom 8319 velocity is nan nan nan (limit is 6000) ERROR: Atom 2854 velocity is nan nan nan (limit is 6000) ERROR: Atom 2855 velocity is nan nan nan (limit is 6000) ERROR: Atom 2856 velocity is nan nan nan (limit is 6000) ERROR: Atom 4264 velocity is nan nan nan (limit is 6000) ERROR: Atom 4265 velocity is nan nan nan (limit is 6000) ERROR: Atom 4266 velocity is nan nan nan (limit is 6000) ERROR: Atom 397 velocity is nan nan nan (limit is 6000) ERROR: Atom 398 velocity is nan nan nan (limit is 6000) ERROR: Atom 399 velocity is nan nan nan (limit is 6000) ERROR: Atom 8119 velocity is nan nan nan (limit is 6000) ERROR: Atom 8120 velocity is nan nan nan (limit is 6000) ERROR: Atom 8121 velocity is nan nan nan (limit is 6000) ERROR: Atom 4858 velocity is nan nan nan (limit is 6000) ERROR: Atom 4859 velocity is nan nan nan (limit is 6000) ERROR: Atom 4860 velocity is nan nan nan (limit is 6000) ERROR: Atom 7429 velocity is nan nan nan (limit is 6000) ERROR: Atom 7430 velocity is nan nan nan (limit is 6000) ERROR: Atom 7431 velocity is nan nan nan (limit is 6000) ERROR: Atom 6739 velocity is nan nan nan (limit is 6000) ERROR: Atom 6740 velocity is nan nan nan (limit is 6000) ERROR: Atom 6741 velocity is nan nan nan (limit is 6000) ERROR: Atom 6703 velocity is nan nan nan (limit is 6000) ERROR: Atom 6704 velocity is nan nan nan (limit is 6000) ERROR: Atom 6705 velocity is nan nan nan (limit is 6000) ERROR: Atom 8281 velocity is nan nan nan (limit is 6000) ERROR: Atom 8282 velocity is nan nan nan (limit is 6000) ERROR: Atom 8283 velocity is nan nan nan (limit is 6000) ERROR: Atom 1135 velocity is nan nan nan (limit is 6000) ERROR: Atom 1136 velocity is nan nan nan (limit is 6000) ERROR: Atom 1137 velocity is nan nan nan (limit is 6000) ERROR: Atom 1843 velocity is nan nan nan (limit is 6000) ERROR: Atom 1844 velocity is nan nan nan (limit is 6000) ERROR: Atom 1845 velocity is nan nan nan (limit is 6000) ERROR: Atom 7276 velocity is nan nan nan (limit is 6000) ERROR: Atom 7277 velocity is nan nan nan (limit is 6000) ERROR: Atom 7278 velocity is nan nan nan (limit is 6000) ERROR: Atom 1852 velocity is nan nan nan (limit is 6000) ERROR: Atom 1853 velocity is nan nan nan (limit is 6000) ERROR: Atom 1854 velocity is nan nan nan (limit is 6000) ERROR: Atom 8404 velocity is nan nan nan (limit is 6000) ERROR: Atom 8405 velocity is nan nan nan (limit is 6000) ERROR: Atom 8406 velocity is nan nan nan (limit is 6000) ERROR: Atom 3469 velocity is nan nan nan (limit is 6000) ERROR: Atom 3470 velocity is nan nan nan (limit is 6000) ERROR: Atom 3471 velocity is nan nan nan (limit is 6000) ERROR: Atom 7576 velocity is nan nan nan (limit is 6000) ERROR: Atom 7577 velocity is nan nan nan (limit is 6000) ERROR: Atom 7578 velocity is nan nan nan (limit is 6000) ERROR: Atom 6829 velocity is nan nan nan (limit is 6000) ERROR: Atom 6830 velocity is nan nan nan (limit is 6000) ERROR: Atom 6831 velocity is nan nan nan (limit is 6000) ERROR: Atom 7477 velocity is nan nan nan (limit is 6000) ERROR: Atom 7478 velocity is nan nan nan (limit is 6000) ERROR: Atom 7479 velocity is nan nan nan (limit is 6000) ERROR: Atom 8032 velocity is nan nan nan (limit is 6000) ERROR: Atom 8033 velocity is nan nan nan (limit is 6000) ERROR: Atom 8034 velocity is nan nan nan (limit is 6000) ERROR: Atom 3523 velocity is nan nan nan (limit is 6000) ERROR: Atom 3524 velocity is nan nan nan (limit is 6000) ERROR: Atom 3525 velocity is nan nan nan (limit is 6000) ERROR: Atom 5323 velocity is nan nan nan (limit is 6000) ERROR: Atom 5324 velocity is nan nan nan (limit is 6000) ERROR: Atom 5325 velocity is nan nan nan (limit is 6000) ERROR: Atom 4798 velocity is nan nan nan (limit is 6000) ERROR: Atom 4799 velocity is nan nan nan (limit is 6000) ERROR: Atom 4800 velocity is nan nan nan (limit is 6000) ERROR: Atom 5497 velocity is nan nan nan (limit is 6000) ERROR: Atom 5498 velocity is nan nan nan (limit is 6000) ERROR: Atom 5499 velocity is nan nan nan (limit is 6000) ERROR: Atom 6358 velocity is nan nan nan (limit is 6000) ERROR: Atom 6359 velocity is nan nan nan (limit is 6000) ERROR: Atom 6360 velocity is nan nan nan (limit is 6000) ERROR: Atom 8284 velocity is nan nan nan (limit is 6000) ERROR: Atom 8285 velocity is nan nan nan (limit is 6000) ERROR: Atom 8286 velocity is nan nan nan (limit is 6000) ERROR: Atom 8842 velocity is nan nan nan (limit is 6000) ERROR: Atom 8843 velocity is nan nan nan (limit is 6000) ERROR: Atom 8844 velocity is nan nan nan (limit is 6000) ERROR: Atom 7204 velocity is nan nan nan (limit is 6000) ERROR: Atom 7205 velocity is nan nan nan (limit is 6000) ERROR: Atom 7206 velocity is nan nan nan (limit is 6000) ERROR: Atom 7513 velocity is nan nan nan (limit is 6000) ERROR: Atom 7514 velocity is nan nan nan (limit is 6000) ERROR: Atom 7515 velocity is nan nan nan (limit is 6000) ERROR: Atom 6415 velocity is nan nan nan (limit is 6000) ERROR: Atom 6416 velocity is nan nan nan (limit is 6000) ERROR: Atom 6417 velocity is nan nan nan (limit is 6000) ERROR: Atom 7135 velocity is nan nan nan (limit is 6000) ERROR: Atom 7136 velocity is nan nan nan (limit is 6000) ERROR: Atom 7137 velocity is nan nan nan (limit is 6000) ERROR: Atom 6538 velocity is nan nan nan (limit is 6000) ERROR: Atom 6539 velocity is nan nan nan (limit is 6000) ERROR: Atom 6540 velocity is nan nan nan (limit is 6000) ERROR: Atom 3655 velocity is nan nan nan (limit is 6000) ERROR: Atom 3656 velocity is nan nan nan (limit is 6000) ERROR: Atom 3657 velocity is nan nan nan (limit is 6000) ERROR: Atom 7525 velocity is nan nan nan (limit is 6000) ERROR: Atom 7526 velocity is nan nan nan (limit is 6000) ERROR: Atom 7527 velocity is nan nan nan (limit is 6000) ERROR: Atom 6475 velocity is nan nan nan (limit is 6000) ERROR: Atom 6476 velocity is nan nan nan (limit is 6000) ERROR: Atom 6477 velocity is nan nan nan (limit is 6000) ERROR: Atom 223 velocity is nan nan nan (limit is 6000) ERROR: Atom 224 velocity is nan nan nan (limit is 6000) ERROR: Atom 225 velocity is nan nan nan (limit is 6000) ERROR: Atom 6778 velocity is nan nan nan (limit is 6000) ERROR: Atom 6779 velocity is nan nan nan (limit is 6000) ERROR: Atom 6780 velocity is nan nan nan (limit is 6000) ERROR: Atom 2149 velocity is nan nan nan (limit is 6000) ERROR: Atom 2150 velocity is nan nan nan (limit is 6000) ERROR: Atom 2151 velocity is nan nan nan (limit is 6000) ERROR: Atom 2287 velocity is nan nan nan (limit is 6000) ERROR: Atom 2288 velocity is nan nan nan (limit is 6000) ERROR: Atom 2289 velocity is nan nan nan (limit is 6000) ERROR: Atom 6757 velocity is nan nan nan (limit is 6000) ERROR: Atom 6758 velocity is nan nan nan (limit is 6000) ERROR: Atom 6759 velocity is nan nan nan (limit is 6000) ERROR: Atom 7018 velocity is nan nan nan (limit is 6000) ERROR: Atom 7019 velocity is nan nan nan (limit is 6000) ERROR: Atom 7020 velocity is nan nan nan (limit is 6000) ERROR: Atom 2632 velocity is nan nan nan (limit is 6000) ERROR: Atom 2633 velocity is nan nan nan (limit is 6000) ERROR: Atom 2634 velocity is nan nan nan (limit is 6000) ERROR: Atom 9144 velocity is nan nan nan (limit is 6000) ERROR: Atom 9145 velocity is nan nan nan (limit is 6000) ERROR: Atom 5134 velocity is nan nan nan (limit is 6000) ERROR: Atom 5135 velocity is nan nan nan (limit is 6000) ERROR: Atom 5136 velocity is nan nan nan (limit is 6000) ERROR: Atom 8341 velocity is nan nan nan (limit is 6000) ERROR: Atom 8342 velocity is nan nan nan (limit is 6000) ERROR: Atom 8343 velocity is nan nan nan (limit is 6000) ERROR: Atom 2776 velocity is nan nan nan (limit is 6000) ERROR: Atom 2777 velocity is nan nan nan (limit is 6000) ERROR: Atom 2778 velocity is nan nan nan (limit is 6000) ERROR: Atom 8233 velocity is nan nan nan (limit is 6000) ERROR: Atom 8234 velocity is nan nan nan (limit is 6000) ERROR: Atom 8235 velocity is nan nan nan (limit is 6000) ERROR: Atom 8473 velocity is nan nan nan (limit is 6000) ERROR: Atom 8474 velocity is nan nan nan (limit is 6000) ERROR: Atom 8475 velocity is nan nan nan (limit is 6000) ERROR: Atom 763 velocity is nan nan nan (limit is 6000) ERROR: Atom 764 velocity is nan nan nan (limit is 6000) ERROR: Atom 765 velocity is nan nan nan (limit is 6000) ERROR: Atom 4603 velocity is nan nan nan (limit is 6000) ERROR: Atom 4604 velocity is nan nan nan (limit is 6000) ERROR: Atom 4605 velocity is nan nan nan (limit is 6000) ERROR: Atom 4231 velocity is nan nan nan (limit is 6000) ERROR: Atom 4232 velocity is nan nan nan (limit is 6000) ERROR: Atom 4233 velocity is nan nan nan (limit is 6000) ERROR: Atom 2911 velocity is nan nan nan (limit is 6000) ERROR: Atom 2912 velocity is nan nan nan (limit is 6000) ERROR: Atom 2913 velocity is nan nan nan (limit is 6000) ERROR: Atom 2650 velocity is nan nan nan (limit is 6000) ERROR: Atom 2651 velocity is nan nan nan (limit is 6000) ERROR: Atom 2652 velocity is nan nan nan (limit is 6000) ERROR: Atom 4072 velocity is nan nan nan (limit is 6000) ERROR: Atom 4073 velocity is nan nan nan (limit is 6000) ERROR: Atom 4074 velocity is nan nan nan (limit is 6000) ERROR: Atom 8311 velocity is nan nan nan (limit is 6000) ERROR: Atom 8312 velocity is nan nan nan (limit is 6000) ERROR: Atom 8313 velocity is nan nan nan (limit is 6000) ERROR: Atom 4654 velocity is nan nan nan (limit is 6000) ERROR: Atom 4655 velocity is nan nan nan (limit is 6000) ERROR: Atom 4656 velocity is nan nan nan (limit is 6000) ERROR: Atom 3919 velocity is nan nan nan (limit is 6000) ERROR: Atom 3920 velocity is nan nan nan (limit is 6000) ERROR: Atom 3921 velocity is nan nan nan (limit is 6000) ERROR: Atom 4906 velocity is nan nan nan (limit is 6000) ERROR: Atom 4907 velocity is nan nan nan (limit is 6000) ERROR: Atom 4908 velocity is nan nan nan (limit is 6000) ERROR: Atom 7483 velocity is nan nan nan (limit is 6000) ERROR: Atom 7484 velocity is nan nan nan (limit is 6000) ERROR: Atom 7485 velocity is nan nan nan (limit is 6000) ERROR: Atom 4882 velocity is nan nan nan (limit is 6000) ERROR: Atom 4883 velocity is nan nan nan (limit is 6000) ERROR: Atom 4884 velocity is nan nan nan (limit is 6000) ERROR: Atom 8893 velocity is nan nan nan (limit is 6000) ERROR: Atom 8894 velocity is nan nan nan (limit is 6000) ERROR: Atom 8895 velocity is nan nan nan (limit is 6000) ERROR: Atom 2023 velocity is nan nan nan (limit is 6000) ERROR: Atom 2024 velocity is nan nan nan (limit is 6000) ERROR: Atom 2025 velocity is nan nan nan (limit is 6000) ERROR: Atom 6001 velocity is nan nan nan (limit is 6000) ERROR: Atom 6002 velocity is nan nan nan (limit is 6000) ERROR: Atom 6003 velocity is nan nan nan (limit is 6000) ERROR: Atom 4504 velocity is nan nan nan (limit is 6000) ERROR: Atom 4505 velocity is nan nan nan (limit is 6000) ERROR: Atom 4506 velocity is nan nan nan (limit is 6000) ERROR: Atom 6559 velocity is nan nan nan (limit is 6000) ERROR: Atom 6560 velocity is nan nan nan (limit is 6000) ERROR: Atom 6561 velocity is nan nan nan (limit is 6000) ERROR: Atom 2260 velocity is nan nan nan (limit is 6000) ERROR: Atom 2261 velocity is nan nan nan (limit is 6000) ERROR: Atom 2262 velocity is nan nan nan (limit is 6000) ERROR: Atom 7093 velocity is nan nan nan (limit is 6000) ERROR: Atom 7094 velocity is nan nan nan (limit is 6000) ERROR: Atom 7095 velocity is nan nan nan (limit is 6000) ERROR: Atom 1384 velocity is nan nan nan (limit is 6000) ERROR: Atom 1385 velocity is nan nan nan (limit is 6000) ERROR: Atom 1386 velocity is nan nan nan (limit is 6000) ERROR: Atom 5392 velocity is nan nan nan (limit is 6000) ERROR: Atom 5393 velocity is nan nan nan (limit is 6000) ERROR: Atom 5394 velocity is nan nan nan (limit is 6000) ERROR: Atom 6337 velocity is nan nan nan (limit is 6000) ERROR: Atom 6338 velocity is nan nan nan (limit is 6000) ERROR: Atom 6339 velocity is nan nan nan (limit is 6000) ERROR: Atom 7243 velocity is nan nan nan (limit is 6000) ERROR: Atom 7244 velocity is nan nan nan (limit is 6000) ERROR: Atom 7245 velocity is nan nan nan (limit is 6000) ERROR: Atom 7606 velocity is nan nan nan (limit is 6000) ERROR: Atom 7607 velocity is nan nan nan (limit is 6000) ERROR: Atom 7608 velocity is nan nan nan (limit is 6000) ERROR: Atom 7420 velocity is nan nan nan (limit is 6000) ERROR: Atom 7421 velocity is nan nan nan (limit is 6000) ERROR: Atom 7422 velocity is nan nan nan (limit is 6000) ERROR: Atom 7909 velocity is nan nan nan (limit is 6000) ERROR: Atom 7910 velocity is nan nan nan (limit is 6000) ERROR: Atom 7911 velocity is nan nan nan (limit is 6000) ERROR: Atom 7879 velocity is nan nan nan (limit is 6000) ERROR: Atom 7880 velocity is nan nan nan (limit is 6000) ERROR: Atom 7881 velocity is nan nan nan (limit is 6000) ERROR: Atom 8302 velocity is nan nan nan (limit is 6000) ERROR: Atom 8303 velocity is nan nan nan (limit is 6000) ERROR: Atom 8304 velocity is nan nan nan (limit is 6000) ERROR: Atom 9148 velocity is nan nan nan (limit is 6000) ERROR: Atom 3571 velocity is nan nan nan (limit is 6000) ERROR: Atom 3572 velocity is nan nan nan (limit is 6000) ERROR: Atom 3573 velocity is nan nan nan (limit is 6000) ERROR: Atom 8599 velocity is nan nan nan (limit is 6000) ERROR: Atom 8600 velocity is nan nan nan (limit is 6000) ERROR: Atom 8601 velocity is nan nan nan (limit is 6000) ERROR: Atom 6262 velocity is nan nan nan (limit is 6000) ERROR: Atom 6263 velocity is nan nan nan (limit is 6000) ERROR: Atom 6264 velocity is nan nan nan (limit is 6000) ERROR: Atom 1987 velocity is nan nan nan (limit is 6000) ERROR: Atom 1988 velocity is nan nan nan (limit is 6000) ERROR: Atom 1989 velocity is nan nan nan (limit is 6000) ERROR: Atom 7795 velocity is nan nan nan (limit is 6000) ERROR: Atom 7796 velocity is nan nan nan (limit is 6000) ERROR: Atom 7797 velocity is nan nan nan (limit is 6000) ERROR: Atom 3991 velocity is nan nan nan (limit is 6000) ERROR: Atom 3992 velocity is nan nan nan (limit is 6000) ERROR: Atom 3993 velocity is nan nan nan (limit is 6000) ERROR: Atom 6118 velocity is nan nan nan (limit is 6000) ERROR: Atom 6119 velocity is nan nan nan (limit is 6000) ERROR: Atom 6120 velocity is nan nan nan (limit is 6000) ERROR: Atom 355 velocity is nan nan nan (limit is 6000) ERROR: Atom 356 velocity is nan nan nan (limit is 6000) ERROR: Atom 357 velocity is nan nan nan (limit is 6000) ERROR: Atom 4669 velocity is nan nan nan (limit is 6000) ERROR: Atom 4670 velocity is nan nan nan (limit is 6000) ERROR: Atom 4671 velocity is nan nan nan (limit is 6000) ERROR: Atom 2986 velocity is nan nan nan (limit is 6000) ERROR: Atom 2987 velocity is nan nan nan (limit is 6000) ERROR: Atom 2988 velocity is nan nan nan (limit is 6000) ERROR: Atom 5329 velocity is nan nan nan (limit is 6000) ERROR: Atom 5330 velocity is nan nan nan (limit is 6000) ERROR: Atom 5331 velocity is nan nan nan (limit is 6000) ERROR: Atom 8380 velocity is nan nan nan (limit is 6000) ERROR: Atom 8381 velocity is nan nan nan (limit is 6000) ERROR: Atom 8382 velocity is nan nan nan (limit is 6000) ERROR: Atom 4321 velocity is nan nan nan (limit is 6000) ERROR: Atom 4322 velocity is nan nan nan (limit is 6000) ERROR: Atom 4323 velocity is nan nan nan (limit is 6000) ERROR: Atom 8044 velocity is nan nan nan (limit is 6000) ERROR: Atom 8045 velocity is nan nan nan (limit is 6000) ERROR: Atom 8046 velocity is nan nan nan (limit is 6000) ERROR: Atom 3547 velocity is nan nan nan (limit is 6000) ERROR: Atom 3548 velocity is nan nan nan (limit is 6000) ERROR: Atom 3549 velocity is nan nan nan (limit is 6000) ERROR: Atom 7630 velocity is nan nan nan (limit is 6000) ERROR: Atom 7631 velocity is nan nan nan (limit is 6000) ERROR: Atom 7632 velocity is nan nan nan (limit is 6000) ERROR: Atom 1312 velocity is nan nan nan (limit is 6000) ERROR: Atom 1313 velocity is nan nan nan (limit is 6000) ERROR: Atom 1314 velocity is nan nan nan (limit is 6000) ERROR: Atom 4420 velocity is nan nan nan (limit is 6000) ERROR: Atom 4421 velocity is nan nan nan (limit is 6000) ERROR: Atom 4422 velocity is nan nan nan (limit is 6000) ERROR: Atom 1276 velocity is nan nan nan (limit is 6000) ERROR: Atom 1277 velocity is nan nan nan (limit is 6000) ERROR: Atom 1278 velocity is nan nan nan (limit is 6000) ERROR: Atom 9157 velocity is nan nan nan (limit is 6000) ERROR: Atom 9158 velocity is nan nan nan (limit is 6000) ERROR: Atom 6133 velocity is nan nan nan (limit is 6000) ERROR: Atom 6134 velocity is nan nan nan (limit is 6000) ERROR: Atom 6135 velocity is nan nan nan (limit is 6000) ERROR: Atom 1771 velocity is nan nan nan (limit is 6000) ERROR: Atom 1772 velocity is nan nan nan (limit is 6000) ERROR: Atom 1773 velocity is nan nan nan (limit is 6000) ERROR: Atom 4924 velocity is nan nan nan (limit is 6000) ERROR: Atom 4925 velocity is nan nan nan (limit is 6000) ERROR: Atom 4926 velocity is nan nan nan (limit is 6000) ERROR: Atom 3742 velocity is nan nan nan (limit is 6000) ERROR: Atom 3743 velocity is nan nan nan (limit is 6000) ERROR: Atom 3744 velocity is nan nan nan (limit is 6000) ERROR: Atom 1510 velocity is nan nan nan (limit is 6000) ERROR: Atom 1511 velocity is nan nan nan (limit is 6000) ERROR: Atom 1512 velocity is nan nan nan (limit is 6000) ERROR: Atom 2377 velocity is nan nan nan (limit is 6000) ERROR: Atom 2378 velocity is nan nan nan (limit is 6000) ERROR: Atom 2379 velocity is nan nan nan (limit is 6000) ERROR: Atom 3298 velocity is nan nan nan (limit is 6000) ERROR: Atom 3299 velocity is nan nan nan (limit is 6000) ERROR: Atom 3300 velocity is nan nan nan (limit is 6000) ERROR: Atom 6130 velocity is nan nan nan (limit is 6000) ERROR: Atom 6131 velocity is nan nan nan (limit is 6000) ERROR: Atom 6132 velocity is nan nan nan (limit is 6000) ERROR: Atom 1087 velocity is nan nan nan (limit is 6000) ERROR: Atom 1088 velocity is nan nan nan (limit is 6000) ERROR: Atom 1089 velocity is nan nan nan (limit is 6000) ERROR: Atom 3676 velocity is nan nan nan (limit is 6000) ERROR: Atom 3677 velocity is nan nan nan (limit is 6000) ERROR: Atom 3678 velocity is nan nan nan (limit is 6000) ERROR: Atom 8383 velocity is nan nan nan (limit is 6000) ERROR: Atom 8384 velocity is nan nan nan (limit is 6000) ERROR: Atom 8385 velocity is nan nan nan (limit is 6000) ERROR: Atom 6550 velocity is nan nan nan (limit is 6000) ERROR: Atom 6551 velocity is nan nan nan (limit is 6000) ERROR: Atom 6552 velocity is nan nan nan (limit is 6000) ERROR: Atom 8677 velocity is nan nan nan (limit is 6000) ERROR: Atom 8678 velocity is nan nan nan (limit is 6000) ERROR: Atom 8679 velocity is nan nan nan (limit is 6000) ERROR: Atom 8923 velocity is nan nan nan (limit is 6000) ERROR: Atom 8924 velocity is nan nan nan (limit is 6000) ERROR: Atom 8925 velocity is nan nan nan (limit is 6000) ERROR: Atom 4972 velocity is nan nan nan (limit is 6000) ERROR: Atom 4973 velocity is nan nan nan (limit is 6000) ERROR: Atom 4974 velocity is nan nan nan (limit is 6000) ERROR: Atom 7870 velocity is nan nan nan (limit is 6000) ERROR: Atom 7871 velocity is nan nan nan (limit is 6000) ERROR: Atom 7872 velocity is nan nan nan (limit is 6000) ERROR: Atom 7837 velocity is nan nan nan (limit is 6000) ERROR: Atom 7838 velocity is nan nan nan (limit is 6000) ERROR: Atom 7839 velocity is nan nan nan (limit is 6000) ERROR: Atom 2851 velocity is nan nan nan (limit is 6000) ERROR: Atom 2852 velocity is nan nan nan (limit is 6000) ERROR: Atom 2853 velocity is nan nan nan (limit is 6000) ERROR: Atom 3424 velocity is nan nan nan (limit is 6000) ERROR: Atom 3425 velocity is nan nan nan (limit is 6000) ERROR: Atom 3426 velocity is nan nan nan (limit is 6000) ERROR: Atom 6403 velocity is nan nan nan (limit is 6000) ERROR: Atom 6404 velocity is nan nan nan (limit is 6000) ERROR: Atom 6405 velocity is nan nan nan (limit is 6000) ERROR: Atom 7228 velocity is nan nan nan (limit is 6000) ERROR: Atom 7229 velocity is nan nan nan (limit is 6000) ERROR: Atom 7230 velocity is nan nan nan (limit is 6000) ERROR: Atom 5272 velocity is nan nan nan (limit is 6000) ERROR: Atom 5273 velocity is nan nan nan (limit is 6000) ERROR: Atom 5274 velocity is nan nan nan (limit is 6000) ERROR: Atom 2050 velocity is nan nan nan (limit is 6000) ERROR: Atom 2051 velocity is nan nan nan (limit is 6000) ERROR: Atom 2052 velocity is nan nan nan (limit is 6000) ERROR: Atom 4684 velocity is nan nan nan (limit is 6000) ERROR: Atom 4685 velocity is nan nan nan (limit is 6000) ERROR: Atom 4686 velocity is nan nan nan (limit is 6000) ERROR: Atom 2236 velocity is nan nan nan (limit is 6000) ERROR: Atom 2237 velocity is nan nan nan (limit is 6000) ERROR: Atom 2238 velocity is nan nan nan (limit is 6000) ERROR: Atom 3466 velocity is nan nan nan (limit is 6000) ERROR: Atom 3467 velocity is nan nan nan (limit is 6000) ERROR: Atom 3468 velocity is nan nan nan (limit is 6000) ERROR: Atom 3175 velocity is nan nan nan (limit is 6000) ERROR: Atom 3176 velocity is nan nan nan (limit is 6000) ERROR: Atom 3177 velocity is nan nan nan (limit is 6000) ERROR: Atom 5674 velocity is nan nan nan (limit is 6000) ERROR: Atom 5675 velocity is nan nan nan (limit is 6000) ERROR: Atom 5676 velocity is nan nan nan (limit is 6000) ERROR: Atom 4957 velocity is nan nan nan (limit is 6000) ERROR: Atom 4958 velocity is nan nan nan (limit is 6000) ERROR: Atom 4959 velocity is nan nan nan (limit is 6000) ERROR: Atom 1954 velocity is nan nan nan (limit is 6000) ERROR: Atom 1955 velocity is nan nan nan (limit is 6000) ERROR: Atom 1956 velocity is nan nan nan (limit is 6000) ERROR: Atom 673 velocity is nan nan nan (limit is 6000) ERROR: Atom 674 velocity is nan nan nan (limit is 6000) ERROR: Atom 675 velocity is nan nan nan (limit is 6000) ERROR: Atom 5617 velocity is nan nan nan (limit is 6000) ERROR: Atom 5618 velocity is nan nan nan (limit is 6000) ERROR: Atom 5619 velocity is nan nan nan (limit is 6000) ERROR: Atom 7036 velocity is nan nan nan (limit is 6000) ERROR: Atom 7037 velocity is nan nan nan (limit is 6000) ERROR: Atom 7038 velocity is nan nan nan (limit is 6000) ERROR: Atom 3850 velocity is nan nan nan (limit is 6000) ERROR: Atom 3851 velocity is nan nan nan (limit is 6000) ERROR: Atom 3852 velocity is nan nan nan (limit is 6000) ERROR: Atom 2818 velocity is nan nan nan (limit is 6000) ERROR: Atom 2819 velocity is nan nan nan (limit is 6000) ERROR: Atom 2820 velocity is nan nan nan (limit is 6000) ERROR: Atom 5470 velocity is nan nan nan (limit is 6000) ERROR: Atom 5471 velocity is nan nan nan (limit is 6000) ERROR: Atom 5472 velocity is nan nan nan (limit is 6000) ERROR: Atom 7390 velocity is nan nan nan (limit is 6000) ERROR: Atom 7391 velocity is nan nan nan (limit is 6000) ERROR: Atom 7392 velocity is nan nan nan (limit is 6000) ERROR: Atom 940 velocity is nan nan nan (limit is 6000) ERROR: Atom 941 velocity is nan nan nan (limit is 6000) ERROR: Atom 942 velocity is nan nan nan (limit is 6000) ERROR: Atom 8938 velocity is nan nan nan (limit is 6000) ERROR: Atom 8939 velocity is nan nan nan (limit is 6000) ERROR: Atom 8940 velocity is nan nan nan (limit is 6000) ERROR: Atom 8881 velocity is nan nan nan (limit is 6000) ERROR: Atom 8882 velocity is nan nan nan (limit is 6000) ERROR: Atom 8883 velocity is nan nan nan (limit is 6000) ERROR: Atom 6010 velocity is nan nan nan (limit is 6000) ERROR: Atom 6011 velocity is nan nan nan (limit is 6000) ERROR: Atom 6012 velocity is nan nan nan (limit is 6000) ERROR: Atom 8947 velocity is nan nan nan (limit is 6000) ERROR: Atom 8948 velocity is nan nan nan (limit is 6000) ERROR: Atom 8949 velocity is nan nan nan (limit is 6000) ERROR: Atom 3829 velocity is nan nan nan (limit is 6000) ERROR: Atom 3830 velocity is nan nan nan (limit is 6000) ERROR: Atom 3831 velocity is nan nan nan (limit is 6000) ERROR: Atom 6994 velocity is nan nan nan (limit is 6000) ERROR: Atom 6995 velocity is nan nan nan (limit is 6000) ERROR: Atom 6996 velocity is nan nan nan (limit is 6000) ERROR: Atom 865 velocity is nan nan nan (limit is 6000) ERROR: Atom 866 velocity is nan nan nan (limit is 6000) ERROR: Atom 867 velocity is nan nan nan (limit is 6000) ERROR: Atom 8374 velocity is nan nan nan (limit is 6000) ERROR: Atom 8375 velocity is nan nan nan (limit is 6000) ERROR: Atom 8376 velocity is nan nan nan (limit is 6000) ERROR: Atom 1837 velocity is nan nan nan (limit is 6000) ERROR: Atom 1838 velocity is nan nan nan (limit is 6000) ERROR: Atom 1839 velocity is nan nan nan (limit is 6000) ERROR: Atom 5080 velocity is nan nan nan (limit is 6000) ERROR: Atom 5081 velocity is nan nan nan (limit is 6000) ERROR: Atom 5082 velocity is nan nan nan (limit is 6000) ERROR: Atom 5026 velocity is nan nan nan (limit is 6000) ERROR: Atom 5027 velocity is nan nan nan (limit is 6000) ERROR: Atom 5028 velocity is nan nan nan (limit is 6000) ERROR: Atom 778 velocity is nan nan nan (limit is 6000) ERROR: Atom 779 velocity is nan nan nan (limit is 6000) ERROR: Atom 780 velocity is nan nan nan (limit is 6000) ERROR: Atom 304 velocity is nan nan nan (limit is 6000) ERROR: Atom 305 velocity is nan nan nan (limit is 6000) ERROR: Atom 306 velocity is nan nan nan (limit is 6000) ERROR: Atom 3958 velocity is nan nan nan (limit is 6000) ERROR: Atom 3959 velocity is nan nan nan (limit is 6000) ERROR: Atom 3960 velocity is nan nan nan (limit is 6000) ERROR: Atom 3211 velocity is nan nan nan (limit is 6000) ERROR: Atom 3212 velocity is nan nan nan (limit is 6000) ERROR: Atom 3213 velocity is nan nan nan (limit is 6000) ERROR: Atom 8785 velocity is nan nan nan (limit is 6000) ERROR: Atom 8786 velocity is nan nan nan (limit is 6000) ERROR: Atom 8787 velocity is nan nan nan (limit is 6000) ERROR: Atom 4864 velocity is nan nan nan (limit is 6000) ERROR: Atom 4865 velocity is nan nan nan (limit is 6000) ERROR: Atom 4866 velocity is nan nan nan (limit is 6000) ERROR: Atom 5023 velocity is nan nan nan (limit is 6000) ERROR: Atom 5024 velocity is nan nan nan (limit is 6000) ERROR: Atom 5025 velocity is nan nan nan (limit is 6000) ERROR: Atom 4456 velocity is nan nan nan (limit is 6000) ERROR: Atom 4457 velocity is nan nan nan (limit is 6000) ERROR: Atom 4458 velocity is nan nan nan (limit is 6000) ERROR: Atom 5551 velocity is nan nan nan (limit is 6000) ERROR: Atom 5552 velocity is nan nan nan (limit is 6000) ERROR: Atom 5553 velocity is nan nan nan (limit is 6000) ERROR: Atom 6766 velocity is nan nan nan (limit is 6000) ERROR: Atom 6767 velocity is nan nan nan (limit is 6000) ERROR: Atom 6768 velocity is nan nan nan (limit is 6000) ERROR: Atom 5440 velocity is nan nan nan (limit is 6000) ERROR: Atom 5441 velocity is nan nan nan (limit is 6000) ERROR: Atom 5442 velocity is nan nan nan (limit is 6000) ERROR: Atom 9159 velocity is nan nan nan (limit is 6000) ERROR: Atom 9160 velocity is nan nan nan (limit is 6000) ERROR: Atom 8416 velocity is nan nan nan (limit is 6000) ERROR: Atom 8417 velocity is nan nan nan (limit is 6000) ERROR: Atom 8418 velocity is nan nan nan (limit is 6000) ERROR: Atom 4936 velocity is nan nan nan (limit is 6000) ERROR: Atom 4937 velocity is nan nan nan (limit is 6000) ERROR: Atom 4938 velocity is nan nan nan (limit is 6000) ERROR: Atom 4606 velocity is nan nan nan (limit is 6000) ERROR: Atom 4607 velocity is nan nan nan (limit is 6000) ERROR: Atom 4608 velocity is nan nan nan (limit is 6000) ERROR: Atom 7708 velocity is nan nan nan (limit is 6000) ERROR: Atom 7709 velocity is nan nan nan (limit is 6000) ERROR: Atom 7710 velocity is nan nan nan (limit is 6000) ERROR: Atom 8764 velocity is nan nan nan (limit is 6000) ERROR: Atom 8765 velocity is nan nan nan (limit is 6000) ERROR: Atom 8766 velocity is nan nan nan (limit is 6000) ERROR: Atom 2446 velocity is nan nan nan (limit is 6000) ERROR: Atom 2447 velocity is nan nan nan (limit is 6000) ERROR: Atom 2448 velocity is nan nan nan (limit is 6000) ERROR: Atom 1156 velocity is nan nan nan (limit is 6000) ERROR: Atom 1157 velocity is nan nan nan (limit is 6000) ERROR: Atom 1158 velocity is nan nan nan (limit is 6000) ERROR: Atom 2596 velocity is nan nan nan (limit is 6000) ERROR: Atom 2597 velocity is nan nan nan (limit is 6000) ERROR: Atom 2598 velocity is nan nan nan (limit is 6000) ERROR: Atom 8995 velocity is nan nan nan (limit is 6000) ERROR: Atom 8996 velocity is nan nan nan (limit is 6000) ERROR: Atom 8997 velocity is nan nan nan (limit is 6000) ERROR: Atom 9146 velocity is nan nan nan (limit is 6000) ERROR: Atom 9147 velocity is nan nan nan (limit is 6000) ERROR: Atom 8125 velocity is nan nan nan (limit is 6000) ERROR: Atom 8126 velocity is nan nan nan (limit is 6000) ERROR: Atom 8127 velocity is nan nan nan (limit is 6000) ERROR: Atom 4765 velocity is nan nan nan (limit is 6000) ERROR: Atom 4766 velocity is nan nan nan (limit is 6000) ERROR: Atom 4767 velocity is nan nan nan (limit is 6000) ERROR: Atom 3484 velocity is nan nan nan (limit is 6000) ERROR: Atom 3485 velocity is nan nan nan (limit is 6000) ERROR: Atom 3486 velocity is nan nan nan (limit is 6000) ERROR: Atom 8350 velocity is nan nan nan (limit is 6000) ERROR: Atom 8351 velocity is nan nan nan (limit is 6000) ERROR: Atom 8352 velocity is nan nan nan (limit is 6000) ERROR: Atom 3271 velocity is nan nan nan (limit is 6000) ERROR: Atom 3272 velocity is nan nan nan (limit is 6000) ERROR: Atom 3273 velocity is nan nan nan (limit is 6000) ERROR: Atom 829 velocity is nan nan nan (limit is 6000) ERROR: Atom 830 velocity is nan nan nan (limit is 6000) ERROR: Atom 831 velocity is nan nan nan (limit is 6000) ERROR: Atom 7144 velocity is nan nan nan (limit is 6000) ERROR: Atom 7145 velocity is nan nan nan (limit is 6000) ERROR: Atom 7146 velocity is nan nan nan (limit is 6000) ERROR: Atom 2710 velocity is nan nan nan (limit is 6000) ERROR: Atom 2711 velocity is nan nan nan (limit is 6000) ERROR: Atom 2712 velocity is nan nan nan (limit is 6000) ERROR: Atom 7495 velocity is nan nan nan (limit is 6000) ERROR: Atom 7496 velocity is nan nan nan (limit is 6000) ERROR: Atom 7497 velocity is nan nan nan (limit is 6000) ERROR: Atom 6955 velocity is nan nan nan (limit is 6000) ERROR: Atom 6956 velocity is nan nan nan (limit is 6000) ERROR: Atom 6957 velocity is nan nan nan (limit is 6000) ERROR: Atom 4345 velocity is nan nan nan (limit is 6000) ERROR: Atom 4346 velocity is nan nan nan (limit is 6000) ERROR: Atom 4347 velocity is nan nan nan (limit is 6000) ERROR: Atom 7159 velocity is nan nan nan (limit is 6000) ERROR: Atom 7160 velocity is nan nan nan (limit is 6000) ERROR: Atom 7161 velocity is nan nan nan (limit is 6000) ERROR: Atom 4693 velocity is nan nan nan (limit is 6000) ERROR: Atom 4694 velocity is nan nan nan (limit is 6000) ERROR: Atom 4695 velocity is nan nan nan (limit is 6000) ERROR: Atom 5956 velocity is nan nan nan (limit is 6000) ERROR: Atom 5957 velocity is nan nan nan (limit is 6000) ERROR: Atom 5958 velocity is nan nan nan (limit is 6000) ERROR: Atom 8149 velocity is nan nan nan (limit is 6000) ERROR: Atom 8150 velocity is nan nan nan (limit is 6000) ERROR: Atom 8151 velocity is nan nan nan (limit is 6000) ERROR: Atom 1555 velocity is nan nan nan (limit is 6000) ERROR: Atom 1556 velocity is nan nan nan (limit is 6000) ERROR: Atom 1557 velocity is nan nan nan (limit is 6000) ERROR: Atom 9004 velocity is nan nan nan (limit is 6000) ERROR: Atom 9005 velocity is nan nan nan (limit is 6000) ERROR: Atom 9006 velocity is nan nan nan (limit is 6000) ERROR: Atom 8143 velocity is nan nan nan (limit is 6000) ERROR: Atom 8144 velocity is nan nan nan (limit is 6000) ERROR: Atom 8145 velocity is nan nan nan (limit is 6000) ERROR: Atom 7252 velocity is nan nan nan (limit is 6000) ERROR: Atom 7253 velocity is nan nan nan (limit is 6000) ERROR: Atom 7254 velocity is nan nan nan (limit is 6000) ERROR: Atom 5986 velocity is nan nan nan (limit is 6000) ERROR: Atom 5987 velocity is nan nan nan (limit is 6000) ERROR: Atom 5988 velocity is nan nan nan (limit is 6000) ERROR: Atom 2617 velocity is nan nan nan (limit is 6000) ERROR: Atom 2618 velocity is nan nan nan (limit is 6000) ERROR: Atom 2619 velocity is nan nan nan (limit is 6000) ERROR: Atom 8902 velocity is nan nan nan (limit is 6000) ERROR: Atom 8903 velocity is nan nan nan (limit is 6000) ERROR: Atom 8904 velocity is nan nan nan (limit is 6000) ERROR: Atom 2392 velocity is nan nan nan (limit is 6000) ERROR: Atom 2393 velocity is nan nan nan (limit is 6000) ERROR: Atom 2394 velocity is nan nan nan (limit is 6000) ERROR: Atom 2161 velocity is nan nan nan (limit is 6000) ERROR: Atom 2162 velocity is nan nan nan (limit is 6000) ERROR: Atom 2163 velocity is nan nan nan (limit is 6000) ERROR: Atom 8839 velocity is nan nan nan (limit is 6000) ERROR: Atom 8840 velocity is nan nan nan (limit is 6000) ERROR: Atom 8841 velocity is nan nan nan (limit is 6000) ERROR: Atom 4975 velocity is nan nan nan (limit is 6000) ERROR: Atom 4976 velocity is nan nan nan (limit is 6000) ERROR: Atom 4977 velocity is nan nan nan (limit is 6000) ERROR: Atom 8131 velocity is nan nan nan (limit is 6000) ERROR: Atom 8132 velocity is nan nan nan (limit is 6000) ERROR: Atom 8133 velocity is nan nan nan (limit is 6000) ERROR: Atom 6031 velocity is nan nan nan (limit is 6000) ERROR: Atom 6032 velocity is nan nan nan (limit is 6000) ERROR: Atom 6033 velocity is nan nan nan (limit is 6000) ERROR: Atom 2866 velocity is nan nan nan (limit is 6000) ERROR: Atom 2867 velocity is nan nan nan (limit is 6000) ERROR: Atom 2868 velocity is nan nan nan (limit is 6000) ERROR: Atom 6928 velocity is nan nan nan (limit is 6000) ERROR: Atom 6929 velocity is nan nan nan (limit is 6000) ERROR: Atom 6930 velocity is nan nan nan (limit is 6000) ERROR: Atom 6025 velocity is nan nan nan (limit is 6000) ERROR: Atom 6026 velocity is nan nan nan (limit is 6000) ERROR: Atom 6027 velocity is nan nan nan (limit is 6000) ERROR: Atom 4621 velocity is nan nan nan (limit is 6000) ERROR: Atom 4622 velocity is nan nan nan (limit is 6000) ERROR: Atom 4623 velocity is nan nan nan (limit is 6000) ERROR: Atom 2098 velocity is nan nan nan (limit is 6000) ERROR: Atom 2099 velocity is nan nan nan (limit is 6000) ERROR: Atom 2100 velocity is nan nan nan (limit is 6000) ERROR: Atom 3964 velocity is nan nan nan (limit is 6000) ERROR: Atom 3965 velocity is nan nan nan (limit is 6000) ERROR: Atom 3966 velocity is nan nan nan (limit is 6000) ERROR: Atom 2533 velocity is nan nan nan (limit is 6000) ERROR: Atom 2534 velocity is nan nan nan (limit is 6000) ERROR: Atom 2535 velocity is nan nan nan (limit is 6000) ERROR: Atom 4792 velocity is nan nan nan (limit is 6000) ERROR: Atom 4793 velocity is nan nan nan (limit is 6000) ERROR: Atom 4794 velocity is nan nan nan (limit is 6000) ERROR: Atom 8446 velocity is nan nan nan (limit is 6000) ERROR: Atom 8447 velocity is nan nan nan (limit is 6000) ERROR: Atom 8448 velocity is nan nan nan (limit is 6000) ERROR: Atom 6649 velocity is nan nan nan (limit is 6000) ERROR: Atom 6650 velocity is nan nan nan (limit is 6000) ERROR: Atom 6651 velocity is nan nan nan (limit is 6000) ERROR: Atom 8731 velocity is nan nan nan (limit is 6000) ERROR: Atom 8732 velocity is nan nan nan (limit is 6000) ERROR: Atom 8733 velocity is nan nan nan (limit is 6000) ERROR: Atom 5281 velocity is nan nan nan (limit is 6000) ERROR: Atom 5282 velocity is nan nan nan (limit is 6000) ERROR: Atom 5283 velocity is nan nan nan (limit is 6000) ERROR: Atom 6607 velocity is nan nan nan (limit is 6000) ERROR: Atom 6608 velocity is nan nan nan (limit is 6000) ERROR: Atom 6609 velocity is nan nan nan (limit is 6000) ERROR: Atom 6124 velocity is nan nan nan (limit is 6000) ERROR: Atom 6125 velocity is nan nan nan (limit is 6000) ERROR: Atom 6126 velocity is nan nan nan (limit is 6000) ERROR: Atom 8476 velocity is nan nan nan (limit is 6000) ERROR: Atom 8477 velocity is nan nan nan (limit is 6000) ERROR: Atom 8478 velocity is nan nan nan (limit is 6000) ERROR: Atom 6343 velocity is nan nan nan (limit is 6000) ERROR: Atom 6344 velocity is nan nan nan (limit is 6000) ERROR: Atom 6345 velocity is nan nan nan (limit is 6000) ERROR: Atom 6565 velocity is nan nan nan (limit is 6000) ERROR: Atom 6566 velocity is nan nan nan (limit is 6000) ERROR: Atom 6567 velocity is nan nan nan (limit is 6000) ERROR: Atom 8953 velocity is nan nan nan (limit is 6000) ERROR: Atom 8954 velocity is nan nan nan (limit is 6000) ERROR: Atom 8955 velocity is nan nan nan (limit is 6000) ERROR: Atom 7861 velocity is nan nan nan (limit is 6000) ERROR: Atom 7862 velocity is nan nan nan (limit is 6000) ERROR: Atom 7863 velocity is nan nan nan (limit is 6000) ERROR: Atom 1591 velocity is nan nan nan (limit is 6000) ERROR: Atom 1592 velocity is nan nan nan (limit is 6000) ERROR: Atom 1593 velocity is nan nan nan (limit is 6000) ERROR: Atom 7249 velocity is nan nan nan (limit is 6000) ERROR: Atom 7250 velocity is nan nan nan (limit is 6000) ERROR: Atom 7251 velocity is nan nan nan (limit is 6000) ERROR: Atom 6052 velocity is nan nan nan (limit is 6000) ERROR: Atom 6053 velocity is nan nan nan (limit is 6000) ERROR: Atom 6054 velocity is nan nan nan (limit is 6000) ERROR: Atom 4579 velocity is nan nan nan (limit is 6000) ERROR: Atom 4580 velocity is nan nan nan (limit is 6000) ERROR: Atom 4581 velocity is nan nan nan (limit is 6000) ERROR: Atom 4690 velocity is nan nan nan (limit is 6000) ERROR: Atom 4691 velocity is nan nan nan (limit is 6000) ERROR: Atom 4692 velocity is nan nan nan (limit is 6000) ERROR: Atom 5149 velocity is nan nan nan (limit is 6000) ERROR: Atom 5150 velocity is nan nan nan (limit is 6000) ERROR: Atom 5151 velocity is nan nan nan (limit is 6000) ERROR: Atom 4582 velocity is nan nan nan (limit is 6000) ERROR: Atom 4583 velocity is nan nan nan (limit is 6000) ERROR: Atom 4584 velocity is nan nan nan (limit is 6000) ERROR: Atom 2506 velocity is nan nan nan (limit is 6000) ERROR: Atom 2507 velocity is nan nan nan (limit is 6000) ERROR: Atom 2508 velocity is nan nan nan (limit is 6000) ERROR: Atom 5377 velocity is nan nan nan (limit is 6000) ERROR: Atom 5378 velocity is nan nan nan (limit is 6000) ERROR: Atom 5379 velocity is nan nan nan (limit is 6000) ERROR: Atom 8926 velocity is nan nan nan (limit is 6000) ERROR: Atom 8927 velocity is nan nan nan (limit is 6000) ERROR: Atom 8928 velocity is nan nan nan (limit is 6000) ERROR: Atom 1348 velocity is nan nan nan (limit is 6000) ERROR: Atom 1349 velocity is nan nan nan (limit is 6000) ERROR: Atom 1350 velocity is nan nan nan (limit is 6000) ERROR: Atom 5926 velocity is nan nan nan (limit is 6000) ERROR: Atom 5927 velocity is nan nan nan (limit is 6000) ERROR: Atom 5928 velocity is nan nan nan (limit is 6000) ERROR: Atom 8806 velocity is nan nan nan (limit is 6000) ERROR: Atom 8807 velocity is nan nan nan (limit is 6000) ERROR: Atom 8808 velocity is nan nan nan (limit is 6000) ERROR: Atom 3121 velocity is nan nan nan (limit is 6000) ERROR: Atom 3122 velocity is nan nan nan (limit is 6000) ERROR: Atom 3123 velocity is nan nan nan (limit is 6000) ERROR: Atom 4075 velocity is nan nan nan (limit is 6000) ERROR: Atom 4076 velocity is nan nan nan (limit is 6000) ERROR: Atom 4077 velocity is nan nan nan (limit is 6000) ERROR: Atom 1495 velocity is nan nan nan (limit is 6000) ERROR: Atom 1496 velocity is nan nan nan (limit is 6000) ERROR: Atom 1497 velocity is nan nan nan (limit is 6000) ERROR: Atom 2365 velocity is nan nan nan (limit is 6000) ERROR: Atom 2366 velocity is nan nan nan (limit is 6000) ERROR: Atom 2367 velocity is nan nan nan (limit is 6000) ERROR: Atom 7459 velocity is nan nan nan (limit is 6000) ERROR: Atom 7460 velocity is nan nan nan (limit is 6000) ERROR: Atom 7461 velocity is nan nan nan (limit is 6000) ERROR: Atom 6448 velocity is nan nan nan (limit is 6000) ERROR: Atom 6449 velocity is nan nan nan (limit is 6000) ERROR: Atom 6450 velocity is nan nan nan (limit is 6000) ERROR: Atom 5071 velocity is nan nan nan (limit is 6000) ERROR: Atom 5072 velocity is nan nan nan (limit is 6000) ERROR: Atom 5073 velocity is nan nan nan (limit is 6000) ERROR: Atom 5119 velocity is nan nan nan (limit is 6000) ERROR: Atom 5120 velocity is nan nan nan (limit is 6000) ERROR: Atom 5121 velocity is nan nan nan (limit is 6000) ERROR: Atom 7003 velocity is nan nan nan (limit is 6000) ERROR: Atom 7004 velocity is nan nan nan (limit is 6000) ERROR: Atom 7005 velocity is nan nan nan (limit is 6000) ERROR: Atom 7906 velocity is nan nan nan (limit is 6000) ERROR: Atom 7907 velocity is nan nan nan (limit is 6000) ERROR: Atom 7908 velocity is nan nan nan (limit is 6000) ERROR: Atom 5848 velocity is nan nan nan (limit is 6000) ERROR: Atom 5849 velocity is nan nan nan (limit is 6000) ERROR: Atom 5850 velocity is nan nan nan (limit is 6000) ERROR: Atom 7873 velocity is nan nan nan (limit is 6000) ERROR: Atom 7874 velocity is nan nan nan (limit is 6000) ERROR: Atom 7875 velocity is nan nan nan (limit is 6000) ERROR: Atom 2380 velocity is nan nan nan (limit is 6000) ERROR: Atom 2381 velocity is nan nan nan (limit is 6000) ERROR: Atom 2382 velocity is nan nan nan (limit is 6000) ERROR: Atom 5380 velocity is nan nan nan (limit is 6000) ERROR: Atom 5381 velocity is nan nan nan (limit is 6000) ERROR: Atom 5382 velocity is nan nan nan (limit is 6000) ERROR: Atom 8077 velocity is nan nan nan (limit is 6000) ERROR: Atom 8078 velocity is nan nan nan (limit is 6000) ERROR: Atom 8079 velocity is nan nan nan (limit is 6000) ERROR: Atom 3301 velocity is nan nan nan (limit is 6000) ERROR: Atom 3302 velocity is nan nan nan (limit is 6000) ERROR: Atom 3303 velocity is nan nan nan (limit is 6000) ERROR: Atom 6481 velocity is nan nan nan (limit is 6000) ERROR: Atom 6482 velocity is nan nan nan (limit is 6000) ERROR: Atom 6483 velocity is nan nan nan (limit is 6000) ERROR: Atom 211 velocity is nan nan nan (limit is 6000) ERROR: Atom 212 velocity is nan nan nan (limit is 6000) ERROR: Atom 213 velocity is nan nan nan (limit is 6000) ERROR: Atom 4540 velocity is nan nan nan (limit is 6000) ERROR: Atom 4541 velocity is nan nan nan (limit is 6000) ERROR: Atom 4542 velocity is nan nan nan (limit is 6000) ERROR: Atom 7090 velocity is nan nan nan (limit is 6000) ERROR: Atom 7091 velocity is nan nan nan (limit is 6000) ERROR: Atom 7092 velocity is nan nan nan (limit is 6000) ERROR: Atom 4861 velocity is nan nan nan (limit is 6000) ERROR: Atom 4862 velocity is nan nan nan (limit is 6000) ERROR: Atom 4863 velocity is nan nan nan (limit is 6000) ERROR: Atom 7927 velocity is nan nan nan (limit is 6000) ERROR: Atom 7928 velocity is nan nan nan (limit is 6000) ERROR: Atom 7929 velocity is nan nan nan (limit is 6000) ERROR: Atom 6319 velocity is nan nan nan (limit is 6000) ERROR: Atom 6320 velocity is nan nan nan (limit is 6000) ERROR: Atom 6321 velocity is nan nan nan (limit is 6000) ERROR: Atom 6109 velocity is nan nan nan (limit is 6000) ERROR: Atom 6110 velocity is nan nan nan (limit is 6000) ERROR: Atom 6111 velocity is nan nan nan (limit is 6000) ERROR: Atom 3040 velocity is nan nan nan (limit is 6000) ERROR: Atom 3041 velocity is nan nan nan (limit is 6000) ERROR: Atom 3042 velocity is nan nan nan (limit is 6000) ERROR: Atom 5326 velocity is nan nan nan (limit is 6000) ERROR: Atom 5327 velocity is nan nan nan (limit is 6000) ERROR: Atom 5328 velocity is nan nan nan (limit is 6000) ERROR: Atom 5008 velocity is nan nan nan (limit is 6000) ERROR: Atom 5009 velocity is nan nan nan (limit is 6000) ERROR: Atom 5010 velocity is nan nan nan (limit is 6000) ERROR: Atom 8899 velocity is nan nan nan (limit is 6000) ERROR: Atom 8900 velocity is nan nan nan (limit is 6000) ERROR: Atom 8901 velocity is nan nan nan (limit is 6000) ERROR: Atom 5698 velocity is nan nan nan (limit is 6000) ERROR: Atom 5699 velocity is nan nan nan (limit is 6000) ERROR: Atom 5700 velocity is nan nan nan (limit is 6000) ERROR: Atom 6400 velocity is nan nan nan (limit is 6000) ERROR: Atom 6401 velocity is nan nan nan (limit is 6000) ERROR: Atom 6402 velocity is nan nan nan (limit is 6000) ERROR: Atom 6199 velocity is nan nan nan (limit is 6000) ERROR: Atom 6200 velocity is nan nan nan (limit is 6000) ERROR: Atom 6201 velocity is nan nan nan (limit is 6000) ERROR: Atom 8851 velocity is nan nan nan (limit is 6000) ERROR: Atom 8852 velocity is nan nan nan (limit is 6000) ERROR: Atom 8853 velocity is nan nan nan (limit is 6000) ERROR: Atom 1285 velocity is nan nan nan (limit is 6000) ERROR: Atom 1286 velocity is nan nan nan (limit is 6000) ERROR: Atom 1287 velocity is nan nan nan (limit is 6000) ERROR: Atom 4246 velocity is nan nan nan (limit is 6000) ERROR: Atom 4247 velocity is nan nan nan (limit is 6000) ERROR: Atom 4248 velocity is nan nan nan (limit is 6000) ERROR: Atom 5389 velocity is nan nan nan (limit is 6000) ERROR: Atom 5390 velocity is nan nan nan (limit is 6000) ERROR: Atom 5391 velocity is nan nan nan (limit is 6000) ERROR: Atom 1282 velocity is nan nan nan (limit is 6000) ERROR: Atom 1283 velocity is nan nan nan (limit is 6000) ERROR: Atom 1284 velocity is nan nan nan (limit is 6000) ERROR: Atom 8488 velocity is nan nan nan (limit is 6000) ERROR: Atom 8489 velocity is nan nan nan (limit is 6000) ERROR: Atom 8490 velocity is nan nan nan (limit is 6000) ERROR: Atom 2725 velocity is nan nan nan (limit is 6000) ERROR: Atom 2726 velocity is nan nan nan (limit is 6000) ERROR: Atom 2727 velocity is nan nan nan (limit is 6000) ERROR: Atom 1831 velocity is nan nan nan (limit is 6000) ERROR: Atom 1832 velocity is nan nan nan (limit is 6000) ERROR: Atom 1833 velocity is nan nan nan (limit is 6000) ERROR: Atom 5869 velocity is nan nan nan (limit is 6000) ERROR: Atom 5870 velocity is nan nan nan (limit is 6000) ERROR: Atom 5871 velocity is nan nan nan (limit is 6000) ERROR: Atom 8320 velocity is nan nan nan (limit is 6000) ERROR: Atom 8321 velocity is nan nan nan (limit is 6000) ERROR: Atom 8322 velocity is nan nan nan (limit is 6000) ERROR: Atom 6520 velocity is nan nan nan (limit is 6000) ERROR: Atom 6521 velocity is nan nan nan (limit is 6000) ERROR: Atom 6522 velocity is nan nan nan (limit is 6000) ERROR: Atom 6094 velocity is nan nan nan (limit is 6000) ERROR: Atom 6095 velocity is nan nan nan (limit is 6000) ERROR: Atom 6096 velocity is nan nan nan (limit is 6000) ERROR: Atom 6196 velocity is nan nan nan (limit is 6000) ERROR: Atom 6197 velocity is nan nan nan (limit is 6000) ERROR: Atom 6198 velocity is nan nan nan (limit is 6000) ERROR: Atom 979 velocity is nan nan nan (limit is 6000) ERROR: Atom 980 velocity is nan nan nan (limit is 6000) ERROR: Atom 981 velocity is nan nan nan (limit is 6000) ERROR: Atom 754 velocity is nan nan nan (limit is 6000) ERROR: Atom 755 velocity is nan nan nan (limit is 6000) ERROR: Atom 756 velocity is nan nan nan (limit is 6000) ERROR: Atom 382 velocity is nan nan nan (limit is 6000) ERROR: Atom 383 velocity is nan nan nan (limit is 6000) ERROR: Atom 384 velocity is nan nan nan (limit is 6000) ERROR: Atom 8185 velocity is nan nan nan (limit is 6000) ERROR: Atom 8186 velocity is nan nan nan (limit is 6000) ERROR: Atom 8187 velocity is nan nan nan (limit is 6000) ERROR: Atom 4375 velocity is nan nan nan (limit is 6000) ERROR: Atom 4376 velocity is nan nan nan (limit is 6000) ERROR: Atom 4377 velocity is nan nan nan (limit is 6000) ERROR: Atom 7801 velocity is nan nan nan (limit is 6000) ERROR: Atom 7802 velocity is nan nan nan (limit is 6000) ERROR: Atom 7803 velocity is nan nan nan (limit is 6000) ERROR: Atom 3535 velocity is nan nan nan (limit is 6000) ERROR: Atom 3536 velocity is nan nan nan (limit is 6000) ERROR: Atom 3537 velocity is nan nan nan (limit is 6000) ERROR: Atom 4639 velocity is nan nan nan (limit is 6000) ERROR: Atom 4640 velocity is nan nan nan (limit is 6000) ERROR: Atom 4641 velocity is nan nan nan (limit is 6000) ERROR: Atom 6853 velocity is nan nan nan (limit is 6000) ERROR: Atom 6854 velocity is nan nan nan (limit is 6000) ERROR: Atom 6855 velocity is nan nan nan (limit is 6000) ERROR: Atom 1867 velocity is nan nan nan (limit is 6000) ERROR: Atom 1868 velocity is nan nan nan (limit is 6000) ERROR: Atom 1869 velocity is nan nan nan (limit is 6000) ERROR: Atom 8314 velocity is nan nan nan (limit is 6000) ERROR: Atom 8315 velocity is nan nan nan (limit is 6000) ERROR: Atom 8316 velocity is nan nan nan (limit is 6000) ERROR: Atom 7579 velocity is nan nan nan (limit is 6000) ERROR: Atom 7580 velocity is nan nan nan (limit is 6000) ERROR: Atom 7581 velocity is nan nan nan (limit is 6000) ERROR: Atom 7714 velocity is nan nan nan (limit is 6000) ERROR: Atom 7715 velocity is nan nan nan (limit is 6000) ERROR: Atom 7716 velocity is nan nan nan (limit is 6000) ERROR: Atom 994 velocity is nan nan nan (limit is 6000) ERROR: Atom 995 velocity is nan nan nan (limit is 6000) ERROR: Atom 996 velocity is nan nan nan (limit is 6000) ERROR: Atom 349 velocity is nan nan nan (limit is 6000) ERROR: Atom 350 velocity is nan nan nan (limit is 6000) ERROR: Atom 351 velocity is nan nan nan (limit is 6000) ERROR: Atom 3247 velocity is nan nan nan (limit is 6000) ERROR: Atom 3248 velocity is nan nan nan (limit is 6000) ERROR: Atom 3249 velocity is nan nan nan (limit is 6000) ERROR: Atom 346 velocity is nan nan nan (limit is 6000) ERROR: Atom 347 velocity is nan nan nan (limit is 6000) ERROR: Atom 348 velocity is nan nan nan (limit is 6000) ERROR: Atom 6259 velocity is nan nan nan (limit is 6000) ERROR: Atom 6260 velocity is nan nan nan (limit is 6000) ERROR: Atom 6261 velocity is nan nan nan (limit is 6000) ERROR: Atom 6991 velocity is nan nan nan (limit is 6000) ERROR: Atom 6992 velocity is nan nan nan (limit is 6000) ERROR: Atom 6993 velocity is nan nan nan (limit is 6000) ERROR: Atom 877 velocity is nan nan nan (limit is 6000) ERROR: Atom 878 velocity is nan nan nan (limit is 6000) ERROR: Atom 879 velocity is nan nan nan (limit is 6000) ERROR: Atom 6907 velocity is nan nan nan (limit is 6000) ERROR: Atom 6908 velocity is nan nan nan (limit is 6000) ERROR: Atom 6909 velocity is nan nan nan (limit is 6000) ERROR: Atom 5902 velocity is nan nan nan (limit is 6000) ERROR: Atom 5903 velocity is nan nan nan (limit is 6000) ERROR: Atom 5904 velocity is nan nan nan (limit is 6000) ERROR: Atom 6106 velocity is nan nan nan (limit is 6000) ERROR: Atom 6107 velocity is nan nan nan (limit is 6000) ERROR: Atom 6108 velocity is nan nan nan (limit is 6000) ERROR: Atom 4213 velocity is nan nan nan (limit is 6000) ERROR: Atom 4214 velocity is nan nan nan (limit is 6000) ERROR: Atom 4215 velocity is nan nan nan (limit is 6000) ERROR: Atom 4705 velocity is nan nan nan (limit is 6000) ERROR: Atom 4706 velocity is nan nan nan (limit is 6000) ERROR: Atom 4707 velocity is nan nan nan (limit is 6000) ERROR: Atom 9016 velocity is nan nan nan (limit is 6000) ERROR: Atom 9017 velocity is nan nan nan (limit is 6000) ERROR: Atom 9018 velocity is nan nan nan (limit is 6000) ERROR: Atom 5464 velocity is nan nan nan (limit is 6000) ERROR: Atom 5465 velocity is nan nan nan (limit is 6000) ERROR: Atom 5466 velocity is nan nan nan (limit is 6000) ERROR: Atom 8878 velocity is nan nan nan (limit is 6000) ERROR: Atom 8879 velocity is nan nan nan (limit is 6000) ERROR: Atom 8880 velocity is nan nan nan (limit is 6000) ERROR: Atom 5017 velocity is nan nan nan (limit is 6000) ERROR: Atom 5018 velocity is nan nan nan (limit is 6000) ERROR: Atom 5019 velocity is nan nan nan (limit is 6000) ERROR: Atom 1102 velocity is nan nan nan (limit is 6000) ERROR: Atom 1103 velocity is nan nan nan (limit is 6000) ERROR: Atom 1104 velocity is nan nan nan (limit is 6000) ERROR: Atom 3757 velocity is nan nan nan (limit is 6000) ERROR: Atom 3758 velocity is nan nan nan (limit is 6000) ERROR: Atom 3759 velocity is nan nan nan (limit is 6000) ERROR: Atom 7405 velocity is nan nan nan (limit is 6000) ERROR: Atom 7406 velocity is nan nan nan (limit is 6000) ERROR: Atom 7407 velocity is nan nan nan (limit is 6000) ERROR: Atom 8803 velocity is nan nan nan (limit is 6000) ERROR: Atom 8804 velocity is nan nan nan (limit is 6000) ERROR: Atom 8805 velocity is nan nan nan (limit is 6000) ERROR: Atom 4528 velocity is nan nan nan (limit is 6000) ERROR: Atom 4529 velocity is nan nan nan (limit is 6000) ERROR: Atom 4530 velocity is nan nan nan (limit is 6000) ERROR: Atom 8278 velocity is nan nan nan (limit is 6000) ERROR: Atom 8279 velocity is nan nan nan (limit is 6000) ERROR: Atom 8280 velocity is nan nan nan (limit is 6000) ERROR: Atom 6283 velocity is nan nan nan (limit is 6000) ERROR: Atom 6284 velocity is nan nan nan (limit is 6000) ERROR: Atom 6285 velocity is nan nan nan (limit is 6000) ERROR: Atom 145 velocity is nan nan nan (limit is 6000) ERROR: Atom 146 velocity is nan nan nan (limit is 6000) ERROR: Atom 147 velocity is nan nan nan (limit is 6000) ERROR: Atom 4600 velocity is nan nan nan (limit is 6000) ERROR: Atom 4601 velocity is nan nan nan (limit is 6000) ERROR: Atom 4602 velocity is nan nan nan (limit is 6000) ERROR: Atom 2092 velocity is nan nan nan (limit is 6000) ERROR: Atom 2093 velocity is nan nan nan (limit is 6000) ERROR: Atom 2094 velocity is nan nan nan (limit is 6000) ERROR: Atom 6634 velocity is nan nan nan (limit is 6000) ERROR: Atom 6635 velocity is nan nan nan (limit is 6000) ERROR: Atom 6636 velocity is nan nan nan (limit is 6000) ERROR: Atom 4561 velocity is nan nan nan (limit is 6000) ERROR: Atom 4562 velocity is nan nan nan (limit is 6000) ERROR: Atom 4563 velocity is nan nan nan (limit is 6000) ERROR: Atom 2104 velocity is nan nan nan (limit is 6000) ERROR: Atom 2105 velocity is nan nan nan (limit is 6000) ERROR: Atom 2106 velocity is nan nan nan (limit is 6000) ERROR: Atom 2500 velocity is nan nan nan (limit is 6000) ERROR: Atom 2501 velocity is nan nan nan (limit is 6000) ERROR: Atom 2502 velocity is nan nan nan (limit is 6000) ERROR: Atom 8251 velocity is nan nan nan (limit is 6000) ERROR: Atom 8252 velocity is nan nan nan (limit is 6000) ERROR: Atom 8253 velocity is nan nan nan (limit is 6000) ERROR: Atom 3226 velocity is nan nan nan (limit is 6000) ERROR: Atom 3227 velocity is nan nan nan (limit is 6000) ERROR: Atom 3228 velocity is nan nan nan (limit is 6000) ERROR: Atom 5566 velocity is nan nan nan (limit is 6000) ERROR: Atom 5567 velocity is nan nan nan (limit is 6000) ERROR: Atom 5568 velocity is nan nan nan (limit is 6000) ERROR: Atom 5710 velocity is nan nan nan (limit is 6000) ERROR: Atom 5711 velocity is nan nan nan (limit is 6000) ERROR: Atom 5712 velocity is nan nan nan (limit is 6000) ERROR: Atom 4546 velocity is nan nan nan (limit is 6000) ERROR: Atom 4547 velocity is nan nan nan (limit is 6000) ERROR: Atom 4548 velocity is nan nan nan (limit is 6000) ERROR: Atom 5863 velocity is nan nan nan (limit is 6000) ERROR: Atom 5864 velocity is nan nan nan (limit is 6000) ERROR: Atom 5865 velocity is nan nan nan (limit is 6000) ERROR: Atom 5629 velocity is nan nan nan (limit is 6000) ERROR: Atom 5630 velocity is nan nan nan (limit is 6000) ERROR: Atom 5631 velocity is nan nan nan (limit is 6000) ERROR: Atom 226 velocity is nan nan nan (limit is 6000) ERROR: Atom 227 velocity is nan nan nan (limit is 6000) ERROR: Atom 228 velocity is nan nan nan (limit is 6000) ERROR: Atom 1390 velocity is nan nan nan (limit is 6000) ERROR: Atom 1391 velocity is nan nan nan (limit is 6000) ERROR: Atom 1392 velocity is nan nan nan (limit is 6000) ERROR: Atom 1159 velocity is nan nan nan (limit is 6000) ERROR: Atom 1160 velocity is nan nan nan (limit is 6000) ERROR: Atom 1161 velocity is nan nan nan (limit is 6000) ERROR: Atom 5092 velocity is nan nan nan (limit is 6000) ERROR: Atom 5093 velocity is nan nan nan (limit is 6000) ERROR: Atom 5094 velocity is nan nan nan (limit is 6000) ERROR: Atom 2407 velocity is nan nan nan (limit is 6000) ERROR: Atom 2408 velocity is nan nan nan (limit is 6000) ERROR: Atom 2409 velocity is nan nan nan (limit is 6000) ERROR: Atom 1054 velocity is nan nan nan (limit is 6000) ERROR: Atom 1055 velocity is nan nan nan (limit is 6000) ERROR: Atom 1056 velocity is nan nan nan (limit is 6000) ERROR: Atom 8146 velocity is nan nan nan (limit is 6000) ERROR: Atom 8147 velocity is nan nan nan (limit is 6000) ERROR: Atom 8148 velocity is nan nan nan (limit is 6000) ERROR: Atom 4384 velocity is nan nan nan (limit is 6000) ERROR: Atom 4385 velocity is nan nan nan (limit is 6000) ERROR: Atom 4386 velocity is nan nan nan (limit is 6000) ERROR: Atom 7771 velocity is nan nan nan (limit is 6000) ERROR: Atom 7772 velocity is nan nan nan (limit is 6000) ERROR: Atom 7773 velocity is nan nan nan (limit is 6000) ERROR: Atom 1015 velocity is nan nan nan (limit is 6000) ERROR: Atom 1016 velocity is nan nan nan (limit is 6000) ERROR: Atom 1017 velocity is nan nan nan (limit is 6000) ERROR: Atom 6889 velocity is nan nan nan (limit is 6000) ERROR: Atom 6890 velocity is nan nan nan (limit is 6000) ERROR: Atom 6891 velocity is nan nan nan (limit is 6000) ERROR: Atom 8029 velocity is nan nan nan (limit is 6000) ERROR: Atom 8030 velocity is nan nan nan (limit is 6000) ERROR: Atom 8031 velocity is nan nan nan (limit is 6000) ERROR: Atom 1726 velocity is nan nan nan (limit is 6000) ERROR: Atom 1727 velocity is nan nan nan (limit is 6000) ERROR: Atom 1728 velocity is nan nan nan (limit is 6000) ERROR: Atom 796 velocity is nan nan nan (limit is 6000) ERROR: Atom 797 velocity is nan nan nan (limit is 6000) ERROR: Atom 798 velocity is nan nan nan (limit is 6000) ERROR: Atom 8512 velocity is nan nan nan (limit is 6000) ERROR: Atom 8513 velocity is nan nan nan (limit is 6000) ERROR: Atom 8514 velocity is nan nan nan (limit is 6000) ERROR: Atom 3139 velocity is nan nan nan (limit is 6000) ERROR: Atom 3140 velocity is nan nan nan (limit is 6000) ERROR: Atom 3141 velocity is nan nan nan (limit is 6000) ERROR: Atom 124 velocity is nan nan nan (limit is 6000) ERROR: Atom 125 velocity is nan nan nan (limit is 6000) ERROR: Atom 126 velocity is nan nan nan (limit is 6000) ERROR: Atom 6229 velocity is nan nan nan (limit is 6000) ERROR: Atom 6230 velocity is nan nan nan (limit is 6000) ERROR: Atom 6231 velocity is nan nan nan (limit is 6000) ERROR: Atom 2386 velocity is nan nan nan (limit is 6000) ERROR: Atom 2387 velocity is nan nan nan (limit is 6000) ERROR: Atom 2388 velocity is nan nan nan (limit is 6000) ERROR: Atom 1882 velocity is nan nan nan (limit is 6000) ERROR: Atom 1883 velocity is nan nan nan (limit is 6000) ERROR: Atom 1884 velocity is nan nan nan (limit is 6000) ERROR: Atom 7363 velocity is nan nan nan (limit is 6000) ERROR: Atom 7364 velocity is nan nan nan (limit is 6000) ERROR: Atom 7365 velocity is nan nan nan (limit is 6000) ERROR: Atom 5608 velocity is nan nan nan (limit is 6000) ERROR: Atom 5609 velocity is nan nan nan (limit is 6000) ERROR: Atom 5610 velocity is nan nan nan (limit is 6000) ERROR: Atom 7639 velocity is nan nan nan (limit is 6000) ERROR: Atom 7640 velocity is nan nan nan (limit is 6000) ERROR: Atom 7641 velocity is nan nan nan (limit is 6000) ERROR: Atom 2965 velocity is nan nan nan (limit is 6000) ERROR: Atom 2966 velocity is nan nan nan (limit is 6000) ERROR: Atom 2967 velocity is nan nan nan (limit is 6000) ERROR: Atom 5704 velocity is nan nan nan (limit is 6000) ERROR: Atom 5705 velocity is nan nan nan (limit is 6000) ERROR: Atom 5706 velocity is nan nan nan (limit is 6000) ERROR: Atom 7741 velocity is nan nan nan (limit is 6000) ERROR: Atom 7742 velocity is nan nan nan (limit is 6000) ERROR: Atom 7743 velocity is nan nan nan (limit is 6000) ERROR: Atom 4759 velocity is nan nan nan (limit is 6000) ERROR: Atom 4760 velocity is nan nan nan (limit is 6000) ERROR: Atom 4761 velocity is nan nan nan (limit is 6000) ERROR: Atom 1690 velocity is nan nan nan (limit is 6000) ERROR: Atom 1691 velocity is nan nan nan (limit is 6000) ERROR: Atom 1692 velocity is nan nan nan (limit is 6000) ERROR: Atom 8242 velocity is nan nan nan (limit is 6000) ERROR: Atom 8243 velocity is nan nan nan (limit is 6000) ERROR: Atom 8244 velocity is nan nan nan (limit is 6000) ERROR: Atom 517 velocity is nan nan nan (limit is 6000) ERROR: Atom 518 velocity is nan nan nan (limit is 6000) ERROR: Atom 519 velocity is nan nan nan (limit is 6000) ERROR: Atom 6868 velocity is nan nan nan (limit is 6000) ERROR: Atom 6869 velocity is nan nan nan (limit is 6000) ERROR: Atom 6870 velocity is nan nan nan (limit is 6000) ERROR: Atom 5788 velocity is nan nan nan (limit is 6000) ERROR: Atom 5789 velocity is nan nan nan (limit is 6000) ERROR: Atom 5790 velocity is nan nan nan (limit is 6000) ERROR: Atom 1975 velocity is nan nan nan (limit is 6000) ERROR: Atom 1976 velocity is nan nan nan (limit is 6000) ERROR: Atom 1977 velocity is nan nan nan (limit is 6000) ERROR: Atom 6574 velocity is nan nan nan (limit is 6000) ERROR: Atom 6575 velocity is nan nan nan (limit is 6000) ERROR: Atom 6576 velocity is nan nan nan (limit is 6000) ERROR: Atom 6190 velocity is nan nan nan (limit is 6000) ERROR: Atom 6191 velocity is nan nan nan (limit is 6000) ERROR: Atom 6192 velocity is nan nan nan (limit is 6000) ERROR: Atom 8395 velocity is nan nan nan (limit is 6000) ERROR: Atom 8396 velocity is nan nan nan (limit is 6000) ERROR: Atom 8397 velocity is nan nan nan (limit is 6000) ERROR: Atom 5305 velocity is nan nan nan (limit is 6000) ERROR: Atom 5306 velocity is nan nan nan (limit is 6000) ERROR: Atom 5307 velocity is nan nan nan (limit is 6000) ERROR: Atom 3865 velocity is nan nan nan (limit is 6000) ERROR: Atom 3866 velocity is nan nan nan (limit is 6000) ERROR: Atom 3867 velocity is nan nan nan (limit is 6000) ERROR: Atom 7528 velocity is nan nan nan (limit is 6000) ERROR: Atom 7529 velocity is nan nan nan (limit is 6000) ERROR: Atom 7530 velocity is nan nan nan (limit is 6000) ERROR: Atom 1396 velocity is nan nan nan (limit is 6000) ERROR: Atom 1397 velocity is nan nan nan (limit is 6000) ERROR: Atom 1398 velocity is nan nan nan (limit is 6000) ERROR: Atom 3382 velocity is nan nan nan (limit is 6000) ERROR: Atom 3383 velocity is nan nan nan (limit is 6000) ERROR: Atom 3384 velocity is nan nan nan (limit is 6000) ERROR: Atom 2890 velocity is nan nan nan (limit is 6000) ERROR: Atom 2891 velocity is nan nan nan (limit is 6000) ERROR: Atom 2892 velocity is nan nan nan (limit is 6000) ERROR: Atom 8086 velocity is nan nan nan (limit is 6000) ERROR: Atom 8087 velocity is nan nan nan (limit is 6000) ERROR: Atom 8088 velocity is nan nan nan (limit is 6000) ERROR: Atom 568 velocity is nan nan nan (limit is 6000) ERROR: Atom 569 velocity is nan nan nan (limit is 6000) ERROR: Atom 570 velocity is nan nan nan (limit is 6000) ERROR: Atom 1654 velocity is nan nan nan (limit is 6000) ERROR: Atom 1655 velocity is nan nan nan (limit is 6000) ERROR: Atom 1656 velocity is nan nan nan (limit is 6000) ERROR: Atom 6154 velocity is nan nan nan (limit is 6000) ERROR: Atom 6155 velocity is nan nan nan (limit is 6000) ERROR: Atom 6156 velocity is nan nan nan (limit is 6000) ERROR: Atom 4021 velocity is nan nan nan (limit is 6000) ERROR: Atom 4022 velocity is nan nan nan (limit is 6000) ERROR: Atom 4023 velocity is nan nan nan (limit is 6000) ERROR: Atom 1477 velocity is nan nan nan (limit is 6000) ERROR: Atom 1478 velocity is nan nan nan (limit is 6000) ERROR: Atom 1479 velocity is nan nan nan (limit is 6000) ERROR: Atom 5605 velocity is nan nan nan (limit is 6000) ERROR: Atom 5606 velocity is nan nan nan (limit is 6000) ERROR: Atom 5607 velocity is nan nan nan (limit is 6000) ERROR: Atom 4360 velocity is nan nan nan (limit is 6000) ERROR: Atom 4361 velocity is nan nan nan (limit is 6000) ERROR: Atom 4362 velocity is nan nan nan (limit is 6000) ERROR: Atom 5995 velocity is nan nan nan (limit is 6000) ERROR: Atom 5996 velocity is nan nan nan (limit is 6000) ERROR: Atom 5997 velocity is nan nan nan (limit is 6000) ERROR: Atom 7954 velocity is nan nan nan (limit is 6000) ERROR: Atom 7955 velocity is nan nan nan (limit is 6000) ERROR: Atom 7956 velocity is nan nan nan (limit is 6000) ERROR: Atom 3418 velocity is nan nan nan (limit is 6000) ERROR: Atom 3419 velocity is nan nan nan (limit is 6000) ERROR: Atom 3420 velocity is nan nan nan (limit is 6000) ERROR: Atom 775 velocity is nan nan nan (limit is 6000) ERROR: Atom 776 velocity is nan nan nan (limit is 6000) ERROR: Atom 777 velocity is nan nan nan (limit is 6000) ERROR: Atom 1993 velocity is nan nan nan (limit is 6000) ERROR: Atom 1994 velocity is nan nan nan (limit is 6000) ERROR: Atom 1995 velocity is nan nan nan (limit is 6000) ERROR: Atom 1066 velocity is nan nan nan (limit is 6000) ERROR: Atom 1067 velocity is nan nan nan (limit is 6000) ERROR: Atom 1068 velocity is nan nan nan (limit is 6000) ERROR: Atom 8821 velocity is nan nan nan (limit is 6000) ERROR: Atom 8822 velocity is nan nan nan (limit is 6000) ERROR: Atom 8823 velocity is nan nan nan (limit is 6000) ERROR: Atom 2869 velocity is nan nan nan (limit is 6000) ERROR: Atom 2870 velocity is nan nan nan (limit is 6000) ERROR: Atom 2871 velocity is nan nan nan (limit is 6000) ERROR: Atom 3460 velocity is nan nan nan (limit is 6000) ERROR: Atom 3461 velocity is nan nan nan (limit is 6000) ERROR: Atom 3462 velocity is nan nan nan (limit is 6000) ERROR: Atom 7087 velocity is nan nan nan (limit is 6000) ERROR: Atom 7088 velocity is nan nan nan (limit is 6000) ERROR: Atom 7089 velocity is nan nan nan (limit is 6000) ERROR: Atom 3607 velocity is nan nan nan (limit is 6000) ERROR: Atom 3608 velocity is nan nan nan (limit is 6000) ERROR: Atom 3609 velocity is nan nan nan (limit is 6000) ERROR: Atom 6616 velocity is nan nan nan (limit is 6000) ERROR: Atom 6617 velocity is nan nan nan (limit is 6000) ERROR: Atom 6618 velocity is nan nan nan (limit is 6000) ERROR: Atom 364 velocity is nan nan nan (limit is 6000) ERROR: Atom 365 velocity is nan nan nan (limit is 6000) ERROR: Atom 366 velocity is nan nan nan (limit is 6000) ERROR: Atom 5521 velocity is nan nan nan (limit is 6000) ERROR: Atom 5522 velocity is nan nan nan (limit is 6000) ERROR: Atom 5523 velocity is nan nan nan (limit is 6000) ERROR: Atom 4732 velocity is nan nan nan (limit is 6000) ERROR: Atom 4733 velocity is nan nan nan (limit is 6000) ERROR: Atom 4734 velocity is nan nan nan (limit is 6000) ERROR: Atom 5755 velocity is nan nan nan (limit is 6000) ERROR: Atom 5756 velocity is nan nan nan (limit is 6000) ERROR: Atom 5757 velocity is nan nan nan (limit is 6000) ERROR: Atom 901 velocity is nan nan nan (limit is 6000) ERROR: Atom 902 velocity is nan nan nan (limit is 6000) ERROR: Atom 903 velocity is nan nan nan (limit is 6000) ERROR: Atom 13 velocity is nan nan nan (limit is 6000) ERROR: Atom 14 velocity is nan nan nan (limit is 6000) ERROR: Atom 15 velocity is nan nan nan (limit is 6000) ERROR: Atom 5191 velocity is nan nan nan (limit is 6000) ERROR: Atom 5192 velocity is nan nan nan (limit is 6000) ERROR: Atom 5193 velocity is nan nan nan (limit is 6000) ERROR: Atom 8827 velocity is nan nan nan (limit is 6000) ERROR: Atom 8828 velocity is nan nan nan (limit is 6000) ERROR: Atom 8829 velocity is nan nan nan (limit is 6000) ERROR: Atom 1828 velocity is nan nan nan (limit is 6000) ERROR: Atom 1829 velocity is nan nan nan (limit is 6000) ERROR: Atom 1830 velocity is nan nan nan (limit is 6000) ERROR: Atom 7162 velocity is nan nan nan (limit is 6000) ERROR: Atom 7163 velocity is nan nan nan (limit is 6000) ERROR: Atom 7164 velocity is nan nan nan (limit is 6000) ERROR: Atom 4585 velocity is nan nan nan (limit is 6000) ERROR: Atom 4586 velocity is nan nan nan (limit is 6000) ERROR: Atom 4587 velocity is nan nan nan (limit is 6000) ERROR: Atom 7339 velocity is nan nan nan (limit is 6000) ERROR: Atom 7340 velocity is nan nan nan (limit is 6000) ERROR: Atom 7341 velocity is nan nan nan (limit is 6000) ERROR: Atom 4261 velocity is nan nan nan (limit is 6000) ERROR: Atom 4262 velocity is nan nan nan (limit is 6000) ERROR: Atom 4263 velocity is nan nan nan (limit is 6000) ERROR: Atom 5185 velocity is nan nan nan (limit is 6000) ERROR: Atom 5186 velocity is nan nan nan (limit is 6000) ERROR: Atom 5187 velocity is nan nan nan (limit is 6000) ERROR: Atom 8911 velocity is nan nan nan (limit is 6000) ERROR: Atom 8912 velocity is nan nan nan (limit is 6000) ERROR: Atom 8913 velocity is nan nan nan (limit is 6000) ERROR: Atom 556 velocity is nan nan nan (limit is 6000) ERROR: Atom 557 velocity is nan nan nan (limit is 6000) ERROR: Atom 558 velocity is nan nan nan (limit is 6000) ERROR: Atom 4708 velocity is nan nan nan (limit is 6000) ERROR: Atom 4709 velocity is nan nan nan (limit is 6000) ERROR: Atom 4710 velocity is nan nan nan (limit is 6000) ERROR: Atom 7858 velocity is nan nan nan (limit is 6000) ERROR: Atom 7859 velocity is nan nan nan (limit is 6000) ERROR: Atom 7860 velocity is nan nan nan (limit is 6000) ERROR: Atom 487 velocity is nan nan nan (limit is 6000) ERROR: Atom 488 velocity is nan nan nan (limit is 6000) ERROR: Atom 489 velocity is nan nan nan (limit is 6000) ERROR: Atom 4090 velocity is nan nan nan (limit is 6000) ERROR: Atom 4091 velocity is nan nan nan (limit is 6000) ERROR: Atom 4092 velocity is nan nan nan (limit is 6000) ERROR: Atom 5569 velocity is nan nan nan (limit is 6000) ERROR: Atom 5570 velocity is nan nan nan (limit is 6000) ERROR: Atom 5571 velocity is nan nan nan (limit is 6000) ERROR: Atom 7105 velocity is nan nan nan (limit is 6000) ERROR: Atom 7106 velocity is nan nan nan (limit is 6000) ERROR: Atom 7107 velocity is nan nan nan (limit is 6000) ERROR: Atom 3385 velocity is nan nan nan (limit is 6000) ERROR: Atom 3386 velocity is nan nan nan (limit is 6000) ERROR: Atom 3387 velocity is nan nan nan (limit is 6000) ERROR: Atom 4699 velocity is nan nan nan (limit is 6000) ERROR: Atom 4700 velocity is nan nan nan (limit is 6000) ERROR: Atom 4701 velocity is nan nan nan (limit is 6000) ERROR: Atom 2713 velocity is nan nan nan (limit is 6000) ERROR: Atom 2714 velocity is nan nan nan (limit is 6000) ERROR: Atom 2715 velocity is nan nan nan (limit is 6000) ERROR: Atom 3625 velocity is nan nan nan (limit is 6000) ERROR: Atom 3626 velocity is nan nan nan (limit is 6000) ERROR: Atom 3627 velocity is nan nan nan (limit is 6000) ERROR: Atom 766 velocity is nan nan nan (limit is 6000) ERROR: Atom 767 velocity is nan nan nan (limit is 6000) ERROR: Atom 768 velocity is nan nan nan (limit is 6000) ERROR: Atom 6265 velocity is nan nan nan (limit is 6000) ERROR: Atom 6266 velocity is nan nan nan (limit is 6000) ERROR: Atom 6267 velocity is nan nan nan (limit is 6000) ERROR: Atom 5677 velocity is nan nan nan (limit is 6000) ERROR: Atom 5678 velocity is nan nan nan (limit is 6000) ERROR: Atom 5679 velocity is nan nan nan (limit is 6000) ERROR: Atom 8818 velocity is nan nan nan (limit is 6000) ERROR: Atom 8819 velocity is nan nan nan (limit is 6000) ERROR: Atom 8820 velocity is nan nan nan (limit is 6000) ERROR: Atom 1216 velocity is nan nan nan (limit is 6000) ERROR: Atom 1217 velocity is nan nan nan (limit is 6000) ERROR: Atom 1218 velocity is nan nan nan (limit is 6000) ERROR: Atom 5365 velocity is nan nan nan (limit is 6000) ERROR: Atom 5366 velocity is nan nan nan (limit is 6000) ERROR: Atom 5367 velocity is nan nan nan (limit is 6000) ERROR: Atom 3649 velocity is nan nan nan (limit is 6000) ERROR: Atom 3650 velocity is nan nan nan (limit is 6000) ERROR: Atom 3651 velocity is nan nan nan (limit is 6000) ERROR: Atom 5578 velocity is nan nan nan (limit is 6000) ERROR: Atom 5579 velocity is nan nan nan (limit is 6000) ERROR: Atom 5580 velocity is nan nan nan (limit is 6000) ERROR: Atom 8326 velocity is nan nan nan (limit is 6000) ERROR: Atom 8327 velocity is nan nan nan (limit is 6000) ERROR: Atom 8328 velocity is nan nan nan (limit is 6000) ERROR: Atom 7417 velocity is nan nan nan (limit is 6000) ERROR: Atom 7418 velocity is nan nan nan (limit is 6000) ERROR: Atom 7419 velocity is nan nan nan (limit is 6000) ERROR: Atom 2902 velocity is nan nan nan (limit is 6000) ERROR: Atom 2903 velocity is nan nan nan (limit is 6000) ERROR: Atom 2904 velocity is nan nan nan (limit is 6000) ERROR: Atom 1792 velocity is nan nan nan (limit is 6000) ERROR: Atom 1793 velocity is nan nan nan (limit is 6000) ERROR: Atom 1794 velocity is nan nan nan (limit is 6000) ERROR: Atom 5509 velocity is nan nan nan (limit is 6000) ERROR: Atom 5510 velocity is nan nan nan (limit is 6000) ERROR: Atom 5511 velocity is nan nan nan (limit is 6000) ERROR: Atom 2548 velocity is nan nan nan (limit is 6000) ERROR: Atom 2549 velocity is nan nan nan (limit is 6000) ERROR: Atom 2550 velocity is nan nan nan (limit is 6000) ERROR: Atom 5731 velocity is nan nan nan (limit is 6000) ERROR: Atom 5732 velocity is nan nan nan (limit is 6000) ERROR: Atom 5733 velocity is nan nan nan (limit is 6000) ERROR: Atom 4951 velocity is nan nan nan (limit is 6000) ERROR: Atom 4952 velocity is nan nan nan (limit is 6000) ERROR: Atom 4953 velocity is nan nan nan (limit is 6000) ERROR: Atom 5623 velocity is nan nan nan (limit is 6000) ERROR: Atom 5624 velocity is nan nan nan (limit is 6000) ERROR: Atom 5625 velocity is nan nan nan (limit is 6000) ERROR: Atom 5809 velocity is nan nan nan (limit is 6000) ERROR: Atom 5810 velocity is nan nan nan (limit is 6000) ERROR: Atom 5811 velocity is nan nan nan (limit is 6000) ERROR: Atom 7474 velocity is nan nan nan (limit is 6000) ERROR: Atom 7475 velocity is nan nan nan (limit is 6000) ERROR: Atom 7476 velocity is nan nan nan (limit is 6000) ERROR: Atom 1927 velocity is nan nan nan (limit is 6000) ERROR: Atom 1928 velocity is nan nan nan (limit is 6000) ERROR: Atom 1929 velocity is nan nan nan (limit is 6000) ERROR: Atom 7207 velocity is nan nan nan (limit is 6000) ERROR: Atom 7208 velocity is nan nan nan (limit is 6000) ERROR: Atom 7209 velocity is nan nan nan (limit is 6000) ERROR: Atom 1399 velocity is nan nan nan (limit is 6000) ERROR: Atom 1400 velocity is nan nan nan (limit is 6000) ERROR: Atom 1401 velocity is nan nan nan (limit is 6000) ERROR: Atom 8782 velocity is nan nan nan (limit is 6000) ERROR: Atom 8783 velocity is nan nan nan (limit is 6000) ERROR: Atom 8784 velocity is nan nan nan (limit is 6000) ERROR: Atom 5029 velocity is nan nan nan (limit is 6000) ERROR: Atom 5030 velocity is nan nan nan (limit is 6000) ERROR: Atom 5031 velocity is nan nan nan (limit is 6000) ERROR: Atom 9010 velocity is nan nan nan (limit is 6000) ERROR: Atom 9011 velocity is nan nan nan (limit is 6000) ERROR: Atom 9012 velocity is nan nan nan (limit is 6000) ERROR: Atom 7171 velocity is nan nan nan (limit is 6000) ERROR: Atom 7172 velocity is nan nan nan (limit is 6000) ERROR: Atom 7173 velocity is nan nan nan (limit is 6000) ERROR: Atom 6049 velocity is nan nan nan (limit is 6000) ERROR: Atom 6050 velocity is nan nan nan (limit is 6000) ERROR: Atom 6051 velocity is nan nan nan (limit is 6000) ERROR: Atom 9085 velocity is nan nan nan (limit is 6000) ERROR: Atom 9086 velocity is nan nan nan (limit is 6000) ERROR: Atom 4591 velocity is nan nan nan (limit is 6000) ERROR: Atom 4592 velocity is nan nan nan (limit is 6000) ERROR: Atom 4593 velocity is nan nan nan (limit is 6000) ERROR: Atom 8356 velocity is nan nan nan (limit is 6000) ERROR: Atom 8357 velocity is nan nan nan (limit is 6000) ERROR: Atom 8358 velocity is nan nan nan (limit is 6000) ERROR: Atom 4771 velocity is nan nan nan (limit is 6000) ERROR: Atom 4772 velocity is nan nan nan (limit is 6000) ERROR: Atom 4773 velocity is nan nan nan (limit is 6000) ERROR: Atom 4099 velocity is nan nan nan (limit is 6000) ERROR: Atom 4100 velocity is nan nan nan (limit is 6000) ERROR: Atom 4101 velocity is nan nan nan (limit is 6000) ERROR: Atom 8500 velocity is nan nan nan (limit is 6000) ERROR: Atom 8501 velocity is nan nan nan (limit is 6000) ERROR: Atom 8502 velocity is nan nan nan (limit is 6000) ERROR: Atom 4675 velocity is nan nan nan (limit is 6000) ERROR: Atom 4676 velocity is nan nan nan (limit is 6000) ERROR: Atom 4677 velocity is nan nan nan (limit is 6000) ERROR: Atom 4660 velocity is nan nan nan (limit is 6000) ERROR: Atom 4661 velocity is nan nan nan (limit is 6000) ERROR: Atom 4662 velocity is nan nan nan (limit is 6000) ERROR: Atom 9070 velocity is nan nan nan (limit is 6000) ERROR: Atom 9071 velocity is nan nan nan (limit is 6000) ERROR: Atom 8455 velocity is nan nan nan (limit is 6000) ERROR: Atom 8456 velocity is nan nan nan (limit is 6000) ERROR: Atom 8457 velocity is nan nan nan (limit is 6000) ERROR: Atom 7081 velocity is nan nan nan (limit is 6000) ERROR: Atom 7082 velocity is nan nan nan (limit is 6000) ERROR: Atom 7083 velocity is nan nan nan (limit is 6000) ERROR: Atom 3352 velocity is nan nan nan (limit is 6000) ERROR: Atom 3353 velocity is nan nan nan (limit is 6000) ERROR: Atom 3354 velocity is nan nan nan (limit is 6000) ERROR: Atom 4834 velocity is nan nan nan (limit is 6000) ERROR: Atom 4835 velocity is nan nan nan (limit is 6000) ERROR: Atom 4836 velocity is nan nan nan (limit is 6000) ERROR: Atom 2980 velocity is nan nan nan (limit is 6000) ERROR: Atom 2981 velocity is nan nan nan (limit is 6000) ERROR: Atom 2982 velocity is nan nan nan (limit is 6000) ERROR: Atom 1324 velocity is nan nan nan (limit is 6000) ERROR: Atom 1325 velocity is nan nan nan (limit is 6000) ERROR: Atom 1326 velocity is nan nan nan (limit is 6000) ERROR: Atom 4633 velocity is nan nan nan (limit is 6000) ERROR: Atom 4634 velocity is nan nan nan (limit is 6000) ERROR: Atom 4635 velocity is nan nan nan (limit is 6000) ERROR: Atom 5125 velocity is nan nan nan (limit is 6000) ERROR: Atom 5126 velocity is nan nan nan (limit is 6000) ERROR: Atom 5127 velocity is nan nan nan (limit is 6000) ERROR: Atom 982 velocity is nan nan nan (limit is 6000) ERROR: Atom 983 velocity is nan nan nan (limit is 6000) ERROR: Atom 984 velocity is nan nan nan (limit is 6000) ERROR: Atom 7234 velocity is nan nan nan (limit is 6000) ERROR: Atom 7235 velocity is nan nan nan (limit is 6000) ERROR: Atom 7236 velocity is nan nan nan (limit is 6000) ERROR: Atom 8746 velocity is nan nan nan (limit is 6000) ERROR: Atom 8747 velocity is nan nan nan (limit is 6000) ERROR: Atom 8748 velocity is nan nan nan (limit is 6000) ERROR: Atom 7534 velocity is nan nan nan (limit is 6000) ERROR: Atom 7535 velocity is nan nan nan (limit is 6000) ERROR: Atom 7536 velocity is nan nan nan (limit is 6000) ERROR: Atom 7789 velocity is nan nan nan (limit is 6000) ERROR: Atom 7790 velocity is nan nan nan (limit is 6000) ERROR: Atom 7791 velocity is nan nan nan (limit is 6000) ERROR: Atom 5860 velocity is nan nan nan (limit is 6000) ERROR: Atom 5861 velocity is nan nan nan (limit is 6000) ERROR: Atom 5862 velocity is nan nan nan (limit is 6000) ERROR: Atom 2020 velocity is nan nan nan (limit is 6000) ERROR: Atom 2021 velocity is nan nan nan (limit is 6000) ERROR: Atom 2022 velocity is nan nan nan (limit is 6000) ERROR: Atom 7408 velocity is nan nan nan (limit is 6000) ERROR: Atom 7409 velocity is nan nan nan (limit is 6000) ERROR: Atom 7410 velocity is nan nan nan (limit is 6000) ERROR: Atom 6826 velocity is nan nan nan (limit is 6000) ERROR: Atom 6827 velocity is nan nan nan (limit is 6000) ERROR: Atom 6828 velocity is nan nan nan (limit is 6000) ERROR: Atom 6103 velocity is nan nan nan (limit is 6000) ERROR: Atom 6104 velocity is nan nan nan (limit is 6000) ERROR: Atom 6105 velocity is nan nan nan (limit is 6000) ERROR: Atom 7210 velocity is nan nan nan (limit is 6000) ERROR: Atom 7211 velocity is nan nan nan (limit is 6000) ERROR: Atom 7212 velocity is nan nan nan (limit is 6000) ERROR: Atom 451 velocity is nan nan nan (limit is 6000) ERROR: Atom 452 velocity is nan nan nan (limit is 6000) ERROR: Atom 453 velocity is nan nan nan (limit is 6000) ERROR: Atom 4276 velocity is nan nan nan (limit is 6000) ERROR: Atom 4277 velocity is nan nan nan (limit is 6000) ERROR: Atom 4278 velocity is nan nan nan (limit is 6000) ERROR: Atom 6997 velocity is nan nan nan (limit is 6000) ERROR: Atom 6998 velocity is nan nan nan (limit is 6000) ERROR: Atom 6999 velocity is nan nan nan (limit is 6000) ERROR: Atom 8107 velocity is nan nan nan (limit is 6000) ERROR: Atom 8108 velocity is nan nan nan (limit is 6000) ERROR: Atom 8109 velocity is nan nan nan (limit is 6000) ERROR: Atom 9161 velocity is nan nan nan (limit is 6000) ERROR: Atom 9162 velocity is nan nan nan (limit is 6000) ERROR: Atom 9163 velocity is nan nan nan (limit is 6000) ERROR: Atom 1762 velocity is nan nan nan (limit is 6000) ERROR: Atom 1763 velocity is nan nan nan (limit is 6000) ERROR: Atom 1764 velocity is nan nan nan (limit is 6000) ERROR: Atom 1687 velocity is nan nan nan (limit is 6000) ERROR: Atom 1688 velocity is nan nan nan (limit is 6000) ERROR: Atom 1689 velocity is nan nan nan (limit is 6000) ERROR: Atom 3667 velocity is nan nan nan (limit is 6000) ERROR: Atom 3668 velocity is nan nan nan (limit is 6000) ERROR: Atom 3669 velocity is nan nan nan (limit is 6000) ERROR: Atom 5851 velocity is nan nan nan (limit is 6000) ERROR: Atom 5852 velocity is nan nan nan (limit is 6000) ERROR: Atom 5853 velocity is nan nan nan (limit is 6000) ERROR: Atom 2950 velocity is nan nan nan (limit is 6000) ERROR: Atom 2951 velocity is nan nan nan (limit is 6000) ERROR: Atom 2952 velocity is nan nan nan (limit is 6000) ERROR: Atom 6949 velocity is nan nan nan (limit is 6000) ERROR: Atom 6950 velocity is nan nan nan (limit is 6000) ERROR: Atom 6951 velocity is nan nan nan (limit is 6000) ERROR: Atom 1756 velocity is nan nan nan (limit is 6000) ERROR: Atom 1757 velocity is nan nan nan (limit is 6000) ERROR: Atom 1758 velocity is nan nan nan (limit is 6000) ERROR: Atom 4273 velocity is nan nan nan (limit is 6000) ERROR: Atom 4274 velocity is nan nan nan (limit is 6000) ERROR: Atom 4275 velocity is nan nan nan (limit is 6000) ERROR: Atom 1372 velocity is nan nan nan (limit is 6000) ERROR: Atom 1373 velocity is nan nan nan (limit is 6000) ERROR: Atom 1374 velocity is nan nan nan (limit is 6000) ERROR: Atom 3028 velocity is nan nan nan (limit is 6000) ERROR: Atom 3029 velocity is nan nan nan (limit is 6000) ERROR: Atom 3030 velocity is nan nan nan (limit is 6000) ERROR: Atom 184 velocity is nan nan nan (limit is 6000) ERROR: Atom 185 velocity is nan nan nan (limit is 6000) ERROR: Atom 186 velocity is nan nan nan (limit is 6000) ERROR: Atom 4879 velocity is nan nan nan (limit is 6000) ERROR: Atom 4880 velocity is nan nan nan (limit is 6000) ERROR: Atom 4881 velocity is nan nan nan (limit is 6000) ERROR: Atom 6622 velocity is nan nan nan (limit is 6000) ERROR: Atom 6623 velocity is nan nan nan (limit is 6000) ERROR: Atom 6624 velocity is nan nan nan (limit is 6000) ERROR: Atom 5239 velocity is nan nan nan (limit is 6000) ERROR: Atom 5240 velocity is nan nan nan (limit is 6000) ERROR: Atom 5241 velocity is nan nan nan (limit is 6000) ERROR: Atom 1567 velocity is nan nan nan (limit is 6000) ERROR: Atom 1568 velocity is nan nan nan (limit is 6000) ERROR: Atom 1569 velocity is nan nan nan (limit is 6000) ERROR: Atom 3061 velocity is nan nan nan (limit is 6000) ERROR: Atom 3062 velocity is nan nan nan (limit is 6000) ERROR: Atom 3063 velocity is nan nan nan (limit is 6000) ERROR: Atom 7834 velocity is nan nan nan (limit is 6000) ERROR: Atom 7835 velocity is nan nan nan (limit is 6000) ERROR: Atom 7836 velocity is nan nan nan (limit is 6000) ERROR: Atom 5317 velocity is nan nan nan (limit is 6000) ERROR: Atom 5318 velocity is nan nan nan (limit is 6000) ERROR: Atom 5319 velocity is nan nan nan (limit is 6000) ERROR: Atom 91 velocity is nan nan nan (limit is 6000) ERROR: Atom 92 velocity is nan nan nan (limit is 6000) ERROR: Atom 93 velocity is nan nan nan (limit is 6000) ERROR: Atom 298 velocity is nan nan nan (limit is 6000) ERROR: Atom 299 velocity is nan nan nan (limit is 6000) ERROR: Atom 300 velocity is nan nan nan (limit is 6000) ERROR: Atom 4288 velocity is nan nan nan (limit is 6000) ERROR: Atom 4289 velocity is nan nan nan (limit is 6000) ERROR: Atom 4290 velocity is nan nan nan (limit is 6000) ERROR: Atom 2608 velocity is nan nan nan (limit is 6000) ERROR: Atom 2609 velocity is nan nan nan (limit is 6000) ERROR: Atom 2610 velocity is nan nan nan (limit is 6000) ERROR: Atom 5572 velocity is nan nan nan (limit is 6000) ERROR: Atom 5573 velocity is nan nan nan (limit is 6000) ERROR: Atom 5574 velocity is nan nan nan (limit is 6000) ERROR: Atom 6289 velocity is nan nan nan (limit is 6000) ERROR: Atom 6290 velocity is nan nan nan (limit is 6000) ERROR: Atom 6291 velocity is nan nan nan (limit is 6000) ERROR: Atom 3034 velocity is nan nan nan (limit is 6000) ERROR: Atom 3035 velocity is nan nan nan (limit is 6000) ERROR: Atom 3036 velocity is nan nan nan (limit is 6000) ERROR: Atom 8683 velocity is nan nan nan (limit is 6000) ERROR: Atom 8684 velocity is nan nan nan (limit is 6000) ERROR: Atom 8685 velocity is nan nan nan (limit is 6000) ERROR: Atom 6013 velocity is nan nan nan (limit is 6000) ERROR: Atom 6014 velocity is nan nan nan (limit is 6000) ERROR: Atom 6015 velocity is nan nan nan (limit is 6000) ERROR: Atom 5899 velocity is nan nan nan (limit is 6000) ERROR: Atom 5900 velocity is nan nan nan (limit is 6000) ERROR: Atom 5901 velocity is nan nan nan (limit is 6000) ERROR: Atom 6934 velocity is nan nan nan (limit is 6000) ERROR: Atom 6935 velocity is nan nan nan (limit is 6000) ERROR: Atom 6936 velocity is nan nan nan (limit is 6000) ERROR: Atom 2956 velocity is nan nan nan (limit is 6000) ERROR: Atom 2957 velocity is nan nan nan (limit is 6000) ERROR: Atom 2958 velocity is nan nan nan (limit is 6000) ERROR: Atom 8194 velocity is nan nan nan (limit is 6000) ERROR: Atom 8195 velocity is nan nan nan (limit is 6000) ERROR: Atom 8196 velocity is nan nan nan (limit is 6000) ERROR: Atom 3784 velocity is nan nan nan (limit is 6000) ERROR: Atom 3785 velocity is nan nan nan (limit is 6000) ERROR: Atom 3786 velocity is nan nan nan (limit is 6000) ERROR: Atom 5212 velocity is nan nan nan (limit is 6000) ERROR: Atom 5213 velocity is nan nan nan (limit is 6000) ERROR: Atom 5214 velocity is nan nan nan (limit is 6000) ERROR: Atom 8554 velocity is nan nan nan (limit is 6000) ERROR: Atom 8555 velocity is nan nan nan (limit is 6000) ERROR: Atom 8556 velocity is nan nan nan (limit is 6000) ERROR: Atom 3292 velocity is nan nan nan (limit is 6000) ERROR: Atom 3293 velocity is nan nan nan (limit is 6000) ERROR: Atom 3294 velocity is nan nan nan (limit is 6000) ERROR: Atom 2245 velocity is nan nan nan (limit is 6000) ERROR: Atom 2246 velocity is nan nan nan (limit is 6000) ERROR: Atom 2247 velocity is nan nan nan (limit is 6000) ERROR: Atom 6877 velocity is nan nan nan (limit is 6000) ERROR: Atom 6878 velocity is nan nan nan (limit is 6000) ERROR: Atom 6879 velocity is nan nan nan (limit is 6000) ERROR: Atom 5452 velocity is nan nan nan (limit is 6000) ERROR: Atom 5453 velocity is nan nan nan (limit is 6000) ERROR: Atom 5454 velocity is nan nan nan (limit is 6000) ERROR: Atom 8056 velocity is nan nan nan (limit is 6000) ERROR: Atom 8057 velocity is nan nan nan (limit is 6000) ERROR: Atom 8058 velocity is nan nan nan (limit is 6000) ERROR: Atom 7564 velocity is nan nan nan (limit is 6000) ERROR: Atom 7565 velocity is nan nan nan (limit is 6000) ERROR: Atom 7566 velocity is nan nan nan (limit is 6000) ERROR: Atom 2113 velocity is nan nan nan (limit is 6000) ERROR: Atom 2114 velocity is nan nan nan (limit is 6000) ERROR: Atom 2115 velocity is nan nan nan (limit is 6000) ERROR: Atom 6748 velocity is nan nan nan (limit is 6000) ERROR: Atom 6749 velocity is nan nan nan (limit is 6000) ERROR: Atom 6750 velocity is nan nan nan (limit is 6000) ERROR: Atom 7336 velocity is nan nan nan (limit is 6000) ERROR: Atom 7337 velocity is nan nan nan (limit is 6000) ERROR: Atom 7338 velocity is nan nan nan (limit is 6000) ERROR: Atom 6268 velocity is nan nan nan (limit is 6000) ERROR: Atom 6269 velocity is nan nan nan (limit is 6000) ERROR: Atom 6270 velocity is nan nan nan (limit is 6000) ERROR: Atom 889 velocity is nan nan nan (limit is 6000) ERROR: Atom 890 velocity is nan nan nan (limit is 6000) ERROR: Atom 891 velocity is nan nan nan (limit is 6000) ERROR: Atom 2824 velocity is nan nan nan (limit is 6000) ERROR: Atom 2825 velocity is nan nan nan (limit is 6000) ERROR: Atom 2826 velocity is nan nan nan (limit is 6000) ERROR: Atom 2644 velocity is nan nan nan (limit is 6000) ERROR: Atom 2645 velocity is nan nan nan (limit is 6000) ERROR: Atom 2646 velocity is nan nan nan (limit is 6000) ERROR: Atom 6223 velocity is nan nan nan (limit is 6000) ERROR: Atom 6224 velocity is nan nan nan (limit is 6000) ERROR: Atom 6225 velocity is nan nan nan (limit is 6000) ERROR: Atom 1450 velocity is nan nan nan (limit is 6000) ERROR: Atom 1451 velocity is nan nan nan (limit is 6000) ERROR: Atom 1452 velocity is nan nan nan (limit is 6000) ERROR: Atom 5908 velocity is nan nan nan (limit is 6000) ERROR: Atom 5909 velocity is nan nan nan (limit is 6000) ERROR: Atom 5910 velocity is nan nan nan (limit is 6000) ERROR: Atom 5725 velocity is nan nan nan (limit is 6000) ERROR: Atom 5726 velocity is nan nan nan (limit is 6000) ERROR: Atom 5727 velocity is nan nan nan (limit is 6000) ERROR: Atom 7798 velocity is nan nan nan (limit is 6000) ERROR: Atom 7799 velocity is nan nan nan (limit is 6000) ERROR: Atom 7800 velocity is nan nan nan (limit is 6000) ERROR: Atom 4033 velocity is nan nan nan (limit is 6000) ERROR: Atom 4034 velocity is nan nan nan (limit is 6000) ERROR: Atom 4035 velocity is nan nan nan (limit is 6000) ERROR: Atom 4615 velocity is nan nan nan (limit is 6000) ERROR: Atom 4616 velocity is nan nan nan (limit is 6000) ERROR: Atom 4617 velocity is nan nan nan (limit is 6000) ERROR: Atom 2038 velocity is nan nan nan (limit is 6000) ERROR: Atom 2039 velocity is nan nan nan (limit is 6000) ERROR: Atom 2040 velocity is nan nan nan (limit is 6000) ERROR: Atom 772 velocity is nan nan nan (limit is 6000) ERROR: Atom 773 velocity is nan nan nan (limit is 6000) ERROR: Atom 774 velocity is nan nan nan (limit is 6000) ERROR: Atom 2368 velocity is nan nan nan (limit is 6000) ERROR: Atom 2369 velocity is nan nan nan (limit is 6000) ERROR: Atom 2370 velocity is nan nan nan (limit is 6000) ERROR: Atom 1300 velocity is nan nan nan (limit is 6000) ERROR: Atom 1301 velocity is nan nan nan (limit is 6000) ERROR: Atom 1302 velocity is nan nan nan (limit is 6000) ERROR: Atom 5833 velocity is nan nan nan (limit is 6000) ERROR: Atom 5834 velocity is nan nan nan (limit is 6000) ERROR: Atom 5835 velocity is nan nan nan (limit is 6000) ERROR: Atom 3595 velocity is nan nan nan (limit is 6000) ERROR: Atom 3596 velocity is nan nan nan (limit is 6000) ERROR: Atom 3597 velocity is nan nan nan (limit is 6000) ERROR: Atom 8932 velocity is nan nan nan (limit is 6000) ERROR: Atom 8933 velocity is nan nan nan (limit is 6000) ERROR: Atom 8934 velocity is nan nan nan (limit is 6000) ERROR: Atom 7591 velocity is nan nan nan (limit is 6000) ERROR: Atom 7592 velocity is nan nan nan (limit is 6000) ERROR: Atom 7593 velocity is nan nan nan (limit is 6000) ERROR: Atom 6526 velocity is nan nan nan (limit is 6000) ERROR: Atom 6527 velocity is nan nan nan (limit is 6000) ERROR: Atom 6528 velocity is nan nan nan (limit is 6000) ERROR: Atom 7531 velocity is nan nan nan (limit is 6000) ERROR: Atom 7532 velocity is nan nan nan (limit is 6000) ERROR: Atom 7533 velocity is nan nan nan (limit is 6000) ERROR: Atom 7831 velocity is nan nan nan (limit is 6000) ERROR: Atom 7832 velocity is nan nan nan (limit is 6000) ERROR: Atom 7833 velocity is nan nan nan (limit is 6000) ERROR: Atom 2623 velocity is nan nan nan (limit is 6000) ERROR: Atom 2624 velocity is nan nan nan (limit is 6000) ERROR: Atom 2625 velocity is nan nan nan (limit is 6000) ERROR: Atom 1264 velocity is nan nan nan (limit is 6000) ERROR: Atom 1265 velocity is nan nan nan (limit is 6000) ERROR: Atom 1266 velocity is nan nan nan (limit is 6000) ERROR: Atom 6250 velocity is nan nan nan (limit is 6000) ERROR: Atom 6251 velocity is nan nan nan (limit is 6000) ERROR: Atom 6252 velocity is nan nan nan (limit is 6000) ERROR: Atom 8569 velocity is nan nan nan (limit is 6000) ERROR: Atom 8570 velocity is nan nan nan (limit is 6000) ERROR: Atom 8571 velocity is nan nan nan (limit is 6000) ERROR: Atom 2860 velocity is nan nan nan (limit is 6000) ERROR: Atom 2861 velocity is nan nan nan (limit is 6000) ERROR: Atom 2862 velocity is nan nan nan (limit is 6000) ERROR: Atom 5875 velocity is nan nan nan (limit is 6000) ERROR: Atom 5876 velocity is nan nan nan (limit is 6000) ERROR: Atom 5877 velocity is nan nan nan (limit is 6000) ERROR: Atom 1447 velocity is nan nan nan (limit is 6000) ERROR: Atom 1448 velocity is nan nan nan (limit is 6000) ERROR: Atom 1449 velocity is nan nan nan (limit is 6000) ERROR: Atom 7816 velocity is nan nan nan (limit is 6000) ERROR: Atom 7817 velocity is nan nan nan (limit is 6000) ERROR: Atom 7818 velocity is nan nan nan (limit is 6000) ERROR: Atom 7366 velocity is nan nan nan (limit is 6000) ERROR: Atom 7367 velocity is nan nan nan (limit is 6000) ERROR: Atom 7368 velocity is nan nan nan (limit is 6000) ERROR: Atom 748 velocity is nan nan nan (limit is 6000) ERROR: Atom 749 velocity is nan nan nan (limit is 6000) ERROR: Atom 750 velocity is nan nan nan (limit is 6000) ERROR: Atom 2989 velocity is nan nan nan (limit is 6000) ERROR: Atom 2990 velocity is nan nan nan (limit is 6000) ERROR: Atom 2991 velocity is nan nan nan (limit is 6000) ERROR: Atom 2212 velocity is nan nan nan (limit is 6000) ERROR: Atom 2213 velocity is nan nan nan (limit is 6000) ERROR: Atom 2214 velocity is nan nan nan (limit is 6000) ERROR: Atom 3526 velocity is nan nan nan (limit is 6000) ERROR: Atom 3527 velocity is nan nan nan (limit is 6000) ERROR: Atom 3528 velocity is nan nan nan (limit is 6000) ERROR: Atom 2515 velocity is nan nan nan (limit is 6000) ERROR: Atom 2516 velocity is nan nan nan (limit is 6000) ERROR: Atom 2517 velocity is nan nan nan (limit is 6000) ERROR: Atom 502 velocity is nan nan nan (limit is 6000) ERROR: Atom 503 velocity is nan nan nan (limit is 6000) ERROR: Atom 504 velocity is nan nan nan (limit is 6000) ERROR: Atom 8089 velocity is nan nan nan (limit is 6000) ERROR: Atom 8090 velocity is nan nan nan (limit is 6000) ERROR: Atom 8091 velocity is nan nan nan (limit is 6000) ERROR: Atom 7396 velocity is nan nan nan (limit is 6000) ERROR: Atom 7397 velocity is nan nan nan (limit is 6000) ERROR: Atom 7398 velocity is nan nan nan (limit is 6000) ERROR: Atom 7324 velocity is nan nan nan (limit is 6000) ERROR: Atom 7325 velocity is nan nan nan (limit is 6000) ERROR: Atom 7326 velocity is nan nan nan (limit is 6000) ERROR: Atom 2881 velocity is nan nan nan (limit is 6000) ERROR: Atom 2882 velocity is nan nan nan (limit is 6000) ERROR: Atom 2883 velocity is nan nan nan (limit is 6000) ERROR: Atom 1195 velocity is nan nan nan (limit is 6000) ERROR: Atom 1196 velocity is nan nan nan (limit is 6000) ERROR: Atom 1197 velocity is nan nan nan (limit is 6000) ERROR: Atom 4339 velocity is nan nan nan (limit is 6000) ERROR: Atom 4340 velocity is nan nan nan (limit is 6000) ERROR: Atom 4341 velocity is nan nan nan (limit is 6000) ERROR: Atom 7054 velocity is nan nan nan (limit is 6000) ERROR: Atom 7055 velocity is nan nan nan (limit is 6000) ERROR: Atom 7056 velocity is nan nan nan (limit is 6000) ERROR: Atom 8122 velocity is nan nan nan (limit is 6000) ERROR: Atom 8123 velocity is nan nan nan (limit is 6000) ERROR: Atom 8124 velocity is nan nan nan (limit is 6000) ERROR: Atom 6304 velocity is nan nan nan (limit is 6000) ERROR: Atom 6305 velocity is nan nan nan (limit is 6000) ERROR: Atom 6306 velocity is nan nan nan (limit is 6000) ERROR: Atom 1468 velocity is nan nan nan (limit is 6000) ERROR: Atom 1469 velocity is nan nan nan (limit is 6000) ERROR: Atom 1470 velocity is nan nan nan (limit is 6000) ERROR: Atom 787 velocity is nan nan nan (limit is 6000) ERROR: Atom 788 velocity is nan nan nan (limit is 6000) ERROR: Atom 789 velocity is nan nan nan (limit is 6000) ERROR: Atom 241 velocity is nan nan nan (limit is 6000) ERROR: Atom 242 velocity is nan nan nan (limit is 6000) ERROR: Atom 243 velocity is nan nan nan (limit is 6000) ERROR: Atom 8644 velocity is nan nan nan (limit is 6000) ERROR: Atom 8645 velocity is nan nan nan (limit is 6000) ERROR: Atom 8646 velocity is nan nan nan (limit is 6000) ERROR: Atom 8014 velocity is nan nan nan (limit is 6000) ERROR: Atom 8015 velocity is nan nan nan (limit is 6000) ERROR: Atom 8016 velocity is nan nan nan (limit is 6000) ERROR: Atom 8986 velocity is nan nan nan (limit is 6000) ERROR: Atom 8987 velocity is nan nan nan (limit is 6000) ERROR: Atom 8988 velocity is nan nan nan (limit is 6000) ERROR: Atom 6667 velocity is nan nan nan (limit is 6000) ERROR: Atom 6668 velocity is nan nan nan (limit is 6000) ERROR: Atom 6669 velocity is nan nan nan (limit is 6000) ERROR: Atom 1456 velocity is nan nan nan (limit is 6000) ERROR: Atom 1457 velocity is nan nan nan (limit is 6000) ERROR: Atom 1458 velocity is nan nan nan (limit is 6000) ERROR: Atom 1210 velocity is nan nan nan (limit is 6000) ERROR: Atom 1211 velocity is nan nan nan (limit is 6000) ERROR: Atom 1212 velocity is nan nan nan (limit is 6000) ERROR: Atom 16 velocity is nan nan nan (limit is 6000) ERROR: Atom 17 velocity is nan nan nan (limit is 6000) ERROR: Atom 18 velocity is nan nan nan (limit is 6000) ERROR: Atom 7903 velocity is nan nan nan (limit is 6000) ERROR: Atom 7904 velocity is nan nan nan (limit is 6000) ERROR: Atom 7905 velocity is nan nan nan (limit is 6000) ERROR: Atom 6589 velocity is nan nan nan (limit is 6000) ERROR: Atom 6590 velocity is nan nan nan (limit is 6000) ERROR: Atom 6591 velocity is nan nan nan (limit is 6000) ERROR: Atom 6115 velocity is nan nan nan (limit is 6000) ERROR: Atom 6116 velocity is nan nan nan (limit is 6000) ERROR: Atom 6117 velocity is nan nan nan (limit is 6000) ERROR: Atom 4459 velocity is nan nan nan (limit is 6000) ERROR: Atom 4460 velocity is nan nan nan (limit is 6000) ERROR: Atom 4461 velocity is nan nan nan (limit is 6000) ERROR: Atom 5821 velocity is nan nan nan (limit is 6000) ERROR: Atom 5822 velocity is nan nan nan (limit is 6000) ERROR: Atom 5823 velocity is nan nan nan (limit is 6000) ERROR: Atom 6145 velocity is nan nan nan (limit is 6000) ERROR: Atom 6146 velocity is nan nan nan (limit is 6000) ERROR: Atom 6147 velocity is nan nan nan (limit is 6000) ERROR: Atom 5200 velocity is nan nan nan (limit is 6000) ERROR: Atom 5201 velocity is nan nan nan (limit is 6000) ERROR: Atom 5202 velocity is nan nan nan (limit is 6000) ERROR: Atom 7006 velocity is nan nan nan (limit is 6000) ERROR: Atom 7007 velocity is nan nan nan (limit is 6000) ERROR: Atom 7008 velocity is nan nan nan (limit is 6000) ERROR: Atom 7351 velocity is nan nan nan (limit is 6000) ERROR: Atom 7352 velocity is nan nan nan (limit is 6000) ERROR: Atom 7353 velocity is nan nan nan (limit is 6000) ERROR: Atom 3244 velocity is nan nan nan (limit is 6000) ERROR: Atom 3245 velocity is nan nan nan (limit is 6000) ERROR: Atom 3246 velocity is nan nan nan (limit is 6000) ERROR: Atom 5194 velocity is nan nan nan (limit is 6000) ERROR: Atom 5195 velocity is nan nan nan (limit is 6000) ERROR: Atom 5196 velocity is nan nan nan (limit is 6000) ERROR: Atom 8470 velocity is nan nan nan (limit is 6000) ERROR: Atom 8471 velocity is nan nan nan (limit is 6000) ERROR: Atom 8472 velocity is nan nan nan (limit is 6000) ERROR: Atom 4822 velocity is nan nan nan (limit is 6000) ERROR: Atom 4823 velocity is nan nan nan (limit is 6000) ERROR: Atom 4824 velocity is nan nan nan (limit is 6000) ERROR: Atom 6040 velocity is nan nan nan (limit is 6000) ERROR: Atom 6041 velocity is nan nan nan (limit is 6000) ERROR: Atom 6042 velocity is nan nan nan (limit is 6000) ERROR: Atom 6316 velocity is nan nan nan (limit is 6000) ERROR: Atom 6317 velocity is nan nan nan (limit is 6000) ERROR: Atom 6318 velocity is nan nan nan (limit is 6000) ERROR: Atom 8266 velocity is nan nan nan (limit is 6000) ERROR: Atom 8267 velocity is nan nan nan (limit is 6000) ERROR: Atom 8268 velocity is nan nan nan (limit is 6000) ERROR: Atom 8887 velocity is nan nan nan (limit is 6000) ERROR: Atom 8888 velocity is nan nan nan (limit is 6000) ERROR: Atom 8889 velocity is nan nan nan (limit is 6000) ERROR: Atom 694 velocity is nan nan nan (limit is 6000) ERROR: Atom 695 velocity is nan nan nan (limit is 6000) ERROR: Atom 696 velocity is nan nan nan (limit is 6000) ERROR: Atom 8083 velocity is nan nan nan (limit is 6000) ERROR: Atom 8084 velocity is nan nan nan (limit is 6000) ERROR: Atom 8085 velocity is nan nan nan (limit is 6000) ERROR: Atom 7690 velocity is nan nan nan (limit is 6000) ERROR: Atom 7691 velocity is nan nan nan (limit is 6000) ERROR: Atom 7692 velocity is nan nan nan (limit is 6000) ERROR: Atom 1222 velocity is nan nan nan (limit is 6000) ERROR: Atom 1223 velocity is nan nan nan (limit is 6000) ERROR: Atom 1224 velocity is nan nan nan (limit is 6000) ERROR: Atom 8962 velocity is nan nan nan (limit is 6000) ERROR: Atom 8963 velocity is nan nan nan (limit is 6000) ERROR: Atom 8964 velocity is nan nan nan (limit is 6000) ERROR: Atom 7852 velocity is nan nan nan (limit is 6000) ERROR: Atom 7853 velocity is nan nan nan (limit is 6000) ERROR: Atom 7854 velocity is nan nan nan (limit is 6000) ERROR: Atom 268 velocity is nan nan nan (limit is 6000) ERROR: Atom 269 velocity is nan nan nan (limit is 6000) ERROR: Atom 270 velocity is nan nan nan (limit is 6000) ERROR: Atom 5089 velocity is nan nan nan (limit is 6000) ERROR: Atom 5090 velocity is nan nan nan (limit is 6000) ERROR: Atom 5091 velocity is nan nan nan (limit is 6000) ERROR: Atom 4672 velocity is nan nan nan (limit is 6000) ERROR: Atom 4673 velocity is nan nan nan (limit is 6000) ERROR: Atom 4674 velocity is nan nan nan (limit is 6000) ERROR: Atom 3442 velocity is nan nan nan (limit is 6000) ERROR: Atom 3443 velocity is nan nan nan (limit is 6000) ERROR: Atom 3444 velocity is nan nan nan (limit is 6000) ERROR: Atom 76 velocity is nan nan nan (limit is 6000) ERROR: Atom 77 velocity is nan nan nan (limit is 6000) ERROR: Atom 78 velocity is nan nan nan (limit is 6000) ERROR: Atom 250 velocity is nan nan nan (limit is 6000) ERROR: Atom 251 velocity is nan nan nan (limit is 6000) ERROR: Atom 252 velocity is nan nan nan (limit is 6000) ERROR: Atom 7369 velocity is nan nan nan (limit is 6000) ERROR: Atom 7370 velocity is nan nan nan (limit is 6000) ERROR: Atom 7371 velocity is nan nan nan (limit is 6000) ERROR: Atom 2338 velocity is nan nan nan (limit is 6000) ERROR: Atom 2339 velocity is nan nan nan (limit is 6000) ERROR: Atom 2340 velocity is nan nan nan (limit is 6000) ERROR: Atom 2620 velocity is nan nan nan (limit is 6000) ERROR: Atom 2621 velocity is nan nan nan (limit is 6000) ERROR: Atom 2622 velocity is nan nan nan (limit is 6000) ERROR: Atom 6217 velocity is nan nan nan (limit is 6000) ERROR: Atom 6218 velocity is nan nan nan (limit is 6000) ERROR: Atom 6219 velocity is nan nan nan (limit is 6000) ERROR: Atom 8335 velocity is nan nan nan (limit is 6000) ERROR: Atom 8336 velocity is nan nan nan (limit is 6000) ERROR: Atom 8337 velocity is nan nan nan (limit is 6000) ERROR: Atom 8545 velocity is nan nan nan (limit is 6000) ERROR: Atom 8546 velocity is nan nan nan (limit is 6000) ERROR: Atom 8547 velocity is nan nan nan (limit is 6000) ERROR: Atom 5671 velocity is nan nan nan (limit is 6000) ERROR: Atom 5672 velocity is nan nan nan (limit is 6000) ERROR: Atom 5673 velocity is nan nan nan (limit is 6000) ERROR: Atom 6817 velocity is nan nan nan (limit is 6000) ERROR: Atom 6818 velocity is nan nan nan (limit is 6000) ERROR: Atom 6819 velocity is nan nan nan (limit is 6000) ERROR: Atom 3268 velocity is nan nan nan (limit is 6000) ERROR: Atom 3269 velocity is nan nan nan (limit is 6000) ERROR: Atom 3270 velocity is nan nan nan (limit is 6000) ERROR: Atom 5722 velocity is nan nan nan (limit is 6000) ERROR: Atom 5723 velocity is nan nan nan (limit is 6000) ERROR: Atom 5724 velocity is nan nan nan (limit is 6000) ERROR: Atom 4063 velocity is nan nan nan (limit is 6000) ERROR: Atom 4064 velocity is nan nan nan (limit is 6000) ERROR: Atom 4065 velocity is nan nan nan (limit is 6000) ERROR: Atom 7537 velocity is nan nan nan (limit is 6000) ERROR: Atom 7538 velocity is nan nan nan (limit is 6000) ERROR: Atom 7539 velocity is nan nan nan (limit is 6000) ERROR: Atom 7645 velocity is nan nan nan (limit is 6000) ERROR: Atom 7646 velocity is nan nan nan (limit is 6000) ERROR: Atom 7647 velocity is nan nan nan (limit is 6000) ERROR: Atom 5560 velocity is nan nan nan (limit is 6000) ERROR: Atom 5561 velocity is nan nan nan (limit is 6000) ERROR: Atom 5562 velocity is nan nan nan (limit is 6000) ERROR: Atom 7987 velocity is nan nan nan (limit is 6000) ERROR: Atom 7988 velocity is nan nan nan (limit is 6000) ERROR: Atom 7989 velocity is nan nan nan (limit is 6000) ERROR: Atom 3820 velocity is nan nan nan (limit is 6000) ERROR: Atom 3821 velocity is nan nan nan (limit is 6000) ERROR: Atom 3822 velocity is nan nan nan (limit is 6000) ERROR: Atom 2557 velocity is nan nan nan (limit is 6000) ERROR: Atom 2558 velocity is nan nan nan (limit is 6000) ERROR: Atom 2559 velocity is nan nan nan (limit is 6000) ERROR: Atom 1267 velocity is nan nan nan (limit is 6000) ERROR: Atom 1268 velocity is nan nan nan (limit is 6000) ERROR: Atom 1269 velocity is nan nan nan (limit is 6000) ERROR: Atom 6808 velocity is nan nan nan (limit is 6000) ERROR: Atom 6809 velocity is nan nan nan (limit is 6000) ERROR: Atom 6810 velocity is nan nan nan (limit is 6000) ERROR: Atom 5245 velocity is nan nan nan (limit is 6000) ERROR: Atom 5246 velocity is nan nan nan (limit is 6000) ERROR: Atom 5247 velocity is nan nan nan (limit is 6000) ERROR: Atom 6781 velocity is nan nan nan (limit is 6000) ERROR: Atom 6782 velocity is nan nan nan (limit is 6000) ERROR: Atom 6783 velocity is nan nan nan (limit is 6000) ERROR: Atom 4897 velocity is nan nan nan (limit is 6000) ERROR: Atom 4898 velocity is nan nan nan (limit is 6000) ERROR: Atom 4899 velocity is nan nan nan (limit is 6000) ERROR: Atom 7438 velocity is nan nan nan (limit is 6000) ERROR: Atom 7439 velocity is nan nan nan (limit is 6000) ERROR: Atom 7440 velocity is nan nan nan (limit is 6000) ERROR: Atom 5581 velocity is nan nan nan (limit is 6000) ERROR: Atom 5582 velocity is nan nan nan (limit is 6000) ERROR: Atom 5583 velocity is nan nan nan (limit is 6000) ERROR: Atom 4048 velocity is nan nan nan (limit is 6000) ERROR: Atom 4049 velocity is nan nan nan (limit is 6000) ERROR: Atom 4050 velocity is nan nan nan (limit is 6000) ERROR: Atom 5053 velocity is nan nan nan (limit is 6000) ERROR: Atom 5054 velocity is nan nan nan (limit is 6000) ERROR: Atom 5055 velocity is nan nan nan (limit is 6000) ERROR: Atom 8581 velocity is nan nan nan (limit is 6000) ERROR: Atom 8582 velocity is nan nan nan (limit is 6000) ERROR: Atom 8583 velocity is nan nan nan (limit is 6000) ERROR: Atom 6007 velocity is nan nan nan (limit is 6000) ERROR: Atom 6008 velocity is nan nan nan (limit is 6000) ERROR: Atom 6009 velocity is nan nan nan (limit is 6000) ERROR: Atom 7333 velocity is nan nan nan (limit is 6000) ERROR: Atom 7334 velocity is nan nan nan (limit is 6000) ERROR: Atom 7335 velocity is nan nan nan (limit is 6000) ERROR: Atom 8617 velocity is nan nan nan (limit is 6000) ERROR: Atom 8618 velocity is nan nan nan (limit is 6000) ERROR: Atom 8619 velocity is nan nan nan (limit is 6000) ERROR: Atom 8239 velocity is nan nan nan (limit is 6000) ERROR: Atom 8240 velocity is nan nan nan (limit is 6000) ERROR: Atom 8241 velocity is nan nan nan (limit is 6000) ERROR: Atom 8872 velocity is nan nan nan (limit is 6000) ERROR: Atom 8873 velocity is nan nan nan (limit is 6000) ERROR: Atom 8874 velocity is nan nan nan (limit is 6000) ERROR: Atom 5035 velocity is nan nan nan (limit is 6000) ERROR: Atom 5036 velocity is nan nan nan (limit is 6000) ERROR: Atom 5037 velocity is nan nan nan (limit is 6000) ERROR: Atom 1294 velocity is nan nan nan (limit is 6000) ERROR: Atom 1295 velocity is nan nan nan (limit is 6000) ERROR: Atom 1296 velocity is nan nan nan (limit is 6000) ERROR: Atom 5533 velocity is nan nan nan (limit is 6000) ERROR: Atom 5534 velocity is nan nan nan (limit is 6000) ERROR: Atom 5535 velocity is nan nan nan (limit is 6000) ERROR: Atom 376 velocity is nan nan nan (limit is 6000) ERROR: Atom 377 velocity is nan nan nan (limit is 6000) ERROR: Atom 378 velocity is nan nan nan (limit is 6000) ERROR: Atom 610 velocity is nan nan nan (limit is 6000) ERROR: Atom 611 velocity is nan nan nan (limit is 6000) ERROR: Atom 612 velocity is nan nan nan (limit is 6000) ERROR: Atom 4996 velocity is nan nan nan (limit is 6000) ERROR: Atom 4997 velocity is nan nan nan (limit is 6000) ERROR: Atom 4998 velocity is nan nan nan (limit is 6000) ERROR: Atom 871 velocity is nan nan nan (limit is 6000) ERROR: Atom 872 velocity is nan nan nan (limit is 6000) ERROR: Atom 873 velocity is nan nan nan (limit is 6000) ERROR: Atom 904 velocity is nan nan nan (limit is 6000) ERROR: Atom 905 velocity is nan nan nan (limit is 6000) ERROR: Atom 906 velocity is nan nan nan (limit is 6000) ERROR: Atom 4036 velocity is nan nan nan (limit is 6000) ERROR: Atom 4037 velocity is nan nan nan (limit is 6000) ERROR: Atom 4038 velocity is nan nan nan (limit is 6000) ERROR: Atom 7216 velocity is nan nan nan (limit is 6000) ERROR: Atom 7217 velocity is nan nan nan (limit is 6000) ERROR: Atom 7218 velocity is nan nan nan (limit is 6000) ERROR: Atom 1081 velocity is nan nan nan (limit is 6000) ERROR: Atom 1082 velocity is nan nan nan (limit is 6000) ERROR: Atom 1083 velocity is nan nan nan (limit is 6000) ERROR: Atom 6058 velocity is nan nan nan (limit is 6000) ERROR: Atom 6059 velocity is nan nan nan (limit is 6000) ERROR: Atom 6060 velocity is nan nan nan (limit is 6000) ERROR: Atom 4201 velocity is nan nan nan (limit is 6000) ERROR: Atom 4202 velocity is nan nan nan (limit is 6000) ERROR: Atom 4203 velocity is nan nan nan (limit is 6000) ERROR: Atom 7261 velocity is nan nan nan (limit is 6000) ERROR: Atom 7262 velocity is nan nan nan (limit is 6000) ERROR: Atom 7263 velocity is nan nan nan (limit is 6000) ERROR: Atom 8980 velocity is nan nan nan (limit is 6000) ERROR: Atom 8981 velocity is nan nan nan (limit is 6000) ERROR: Atom 8982 velocity is nan nan nan (limit is 6000) ERROR: Atom 6457 velocity is nan nan nan (limit is 6000) ERROR: Atom 6458 velocity is nan nan nan (limit is 6000) ERROR: Atom 6459 velocity is nan nan nan (limit is 6000) ERROR: Atom 8866 velocity is nan nan nan (limit is 6000) ERROR: Atom 8867 velocity is nan nan nan (limit is 6000) ERROR: Atom 8868 velocity is nan nan nan (limit is 6000) ERROR: Atom 7891 velocity is nan nan nan (limit is 6000) ERROR: Atom 7892 velocity is nan nan nan (limit is 6000) ERROR: Atom 7893 velocity is nan nan nan (limit is 6000) ERROR: Atom 3619 velocity is nan nan nan (limit is 6000) ERROR: Atom 3620 velocity is nan nan nan (limit is 6000) ERROR: Atom 3621 velocity is nan nan nan (limit is 6000) ERROR: Atom 7978 velocity is nan nan nan (limit is 6000) ERROR: Atom 7979 velocity is nan nan nan (limit is 6000) ERROR: Atom 7980 velocity is nan nan nan (limit is 6000) ERROR: Atom 508 velocity is nan nan nan (limit is 6000) ERROR: Atom 509 velocity is nan nan nan (limit is 6000) ERROR: Atom 510 velocity is nan nan nan (limit is 6000) ERROR: Atom 3016 velocity is nan nan nan (limit is 6000) ERROR: Atom 3017 velocity is nan nan nan (limit is 6000) ERROR: Atom 3018 velocity is nan nan nan (limit is 6000) ERROR: Atom 3025 velocity is nan nan nan (limit is 6000) ERROR: Atom 3026 velocity is nan nan nan (limit is 6000) ERROR: Atom 3027 velocity is nan nan nan (limit is 6000) ERROR: Atom 2494 velocity is nan nan nan (limit is 6000) ERROR: Atom 2495 velocity is nan nan nan (limit is 6000) ERROR: Atom 2496 velocity is nan nan nan (limit is 6000) ERROR: Atom 1006 velocity is nan nan nan (limit is 6000) ERROR: Atom 1007 velocity is nan nan nan (limit is 6000) ERROR: Atom 1008 velocity is nan nan nan (limit is 6000) ERROR: Atom 5152 velocity is nan nan nan (limit is 6000) ERROR: Atom 5153 velocity is nan nan nan (limit is 6000) ERROR: Atom 5154 velocity is nan nan nan (limit is 6000) ERROR: Atom 5230 velocity is nan nan nan (limit is 6000) ERROR: Atom 5231 velocity is nan nan nan (limit is 6000) ERROR: Atom 5232 velocity is nan nan nan (limit is 6000) ERROR: Atom 601 velocity is nan nan nan (limit is 6000) ERROR: Atom 602 velocity is nan nan nan (limit is 6000) ERROR: Atom 603 velocity is nan nan nan (limit is 6000) ERROR: Atom 7864 velocity is nan nan nan (limit is 6000) ERROR: Atom 7865 velocity is nan nan nan (limit is 6000) ERROR: Atom 7866 velocity is nan nan nan (limit is 6000) ERROR: Atom 6349 velocity is nan nan nan (limit is 6000) ERROR: Atom 6350 velocity is nan nan nan (limit is 6000) ERROR: Atom 6351 velocity is nan nan nan (limit is 6000) ERROR: Atom 3769 velocity is nan nan nan (limit is 6000) ERROR: Atom 3770 velocity is nan nan nan (limit is 6000) ERROR: Atom 3771 velocity is nan nan nan (limit is 6000) ERROR: Atom 4435 velocity is nan nan nan (limit is 6000) ERROR: Atom 4436 velocity is nan nan nan (limit is 6000) ERROR: Atom 4437 velocity is nan nan nan (limit is 6000) ERROR: Atom 3457 velocity is nan nan nan (limit is 6000) ERROR: Atom 3458 velocity is nan nan nan (limit is 6000) ERROR: Atom 3459 velocity is nan nan nan (limit is 6000) ERROR: Atom 8203 velocity is nan nan nan (limit is 6000) ERROR: Atom 8204 velocity is nan nan nan (limit is 6000) ERROR: Atom 8205 velocity is nan nan nan (limit is 6000) ERROR: Atom 1408 velocity is nan nan nan (limit is 6000) ERROR: Atom 1409 velocity is nan nan nan (limit is 6000) ERROR: Atom 1410 velocity is nan nan nan (limit is 6000) ERROR: Atom 6181 velocity is nan nan nan (limit is 6000) ERROR: Atom 6182 velocity is nan nan nan (limit is 6000) ERROR: Atom 6183 velocity is nan nan nan (limit is 6000) ERROR: Atom 7309 velocity is nan nan nan (limit is 6000) ERROR: Atom 7310 velocity is nan nan nan (limit is 6000) ERROR: Atom 7311 velocity is nan nan nan (limit is 6000) ERROR: Atom 6925 velocity is nan nan nan (limit is 6000) ERROR: Atom 6926 velocity is nan nan nan (limit is 6000) ERROR: Atom 6927 velocity is nan nan nan (limit is 6000) ERROR: Atom 5161 velocity is nan nan nan (limit is 6000) ERROR: Atom 5162 velocity is nan nan nan (limit is 6000) ERROR: Atom 5163 velocity is nan nan nan (limit is 6000) ERROR: Atom 5575 velocity is nan nan nan (limit is 6000) ERROR: Atom 5576 velocity is nan nan nan (limit is 6000) ERROR: Atom 5577 velocity is nan nan nan (limit is 6000) ERROR: Atom 8419 velocity is nan nan nan (limit is 6000) ERROR: Atom 8420 velocity is nan nan nan (limit is 6000) ERROR: Atom 8421 velocity is nan nan nan (limit is 6000) ERROR: Atom 2008 velocity is nan nan nan (limit is 6000) ERROR: Atom 2009 velocity is nan nan nan (limit is 6000) ERROR: Atom 2010 velocity is nan nan nan (limit is 6000) ERROR: Atom 7423 velocity is nan nan nan (limit is 6000) ERROR: Atom 7424 velocity is nan nan nan (limit is 6000) ERROR: Atom 7425 velocity is nan nan nan (limit is 6000) ERROR: Atom 8443 velocity is nan nan nan (limit is 6000) ERROR: Atom 8444 velocity is nan nan nan (limit is 6000) ERROR: Atom 8445 velocity is nan nan nan (limit is 6000) ERROR: Atom 6112 velocity is nan nan nan (limit is 6000) ERROR: Atom 6113 velocity is nan nan nan (limit is 6000) ERROR: Atom 6114 velocity is nan nan nan (limit is 6000) ERROR: Atom 5083 velocity is nan nan nan (limit is 6000) ERROR: Atom 5084 velocity is nan nan nan (limit is 6000) ERROR: Atom 5085 velocity is nan nan nan (limit is 6000) ERROR: Atom 1525 velocity is nan nan nan (limit is 6000) ERROR: Atom 1526 velocity is nan nan nan (limit is 6000) ERROR: Atom 1527 velocity is nan nan nan (limit is 6000) ERROR: Atom 3493 velocity is nan nan nan (limit is 6000) ERROR: Atom 3494 velocity is nan nan nan (limit is 6000) ERROR: Atom 3495 velocity is nan nan nan (limit is 6000) ERROR: Atom 127 velocity is nan nan nan (limit is 6000) ERROR: Atom 128 velocity is nan nan nan (limit is 6000) ERROR: Atom 129 velocity is nan nan nan (limit is 6000) ERROR: Atom 9001 velocity is nan nan nan (limit is 6000) ERROR: Atom 9002 velocity is nan nan nan (limit is 6000) ERROR: Atom 9003 velocity is nan nan nan (limit is 6000) ERROR: Atom 8299 velocity is nan nan nan (limit is 6000) ERROR: Atom 8300 velocity is nan nan nan (limit is 6000) ERROR: Atom 8301 velocity is nan nan nan (limit is 6000) ERROR: Atom 8596 velocity is nan nan nan (limit is 6000) ERROR: Atom 8597 velocity is nan nan nan (limit is 6000) ERROR: Atom 8598 velocity is nan nan nan (limit is 6000) ERROR: Atom 4039 velocity is nan nan nan (limit is 6000) ERROR: Atom 4040 velocity is nan nan nan (limit is 6000) ERROR: Atom 4041 velocity is nan nan nan (limit is 6000) ERROR: Atom 4753 velocity is nan nan nan (limit is 6000) ERROR: Atom 4754 velocity is nan nan nan (limit is 6000) ERROR: Atom 4755 velocity is nan nan nan (limit is 6000) ERROR: Atom 7849 velocity is nan nan nan (limit is 6000) ERROR: Atom 7850 velocity is nan nan nan (limit is 6000) ERROR: Atom 7851 velocity is nan nan nan (limit is 6000) ERROR: Atom 6880 velocity is nan nan nan (limit is 6000) ERROR: Atom 6881 velocity is nan nan nan (limit is 6000) ERROR: Atom 6882 velocity is nan nan nan (limit is 6000) ERROR: Atom 1252 velocity is nan nan nan (limit is 6000) ERROR: Atom 1253 velocity is nan nan nan (limit is 6000) ERROR: Atom 1254 velocity is nan nan nan (limit is 6000) ERROR: Atom 6091 velocity is nan nan nan (limit is 6000) ERROR: Atom 6092 velocity is nan nan nan (limit is 6000) ERROR: Atom 6093 velocity is nan nan nan (limit is 6000) ERROR: Atom 3901 velocity is nan nan nan (limit is 6000) ERROR: Atom 3902 velocity is nan nan nan (limit is 6000) ERROR: Atom 3903 velocity is nan nan nan (limit is 6000) ERROR: Atom 2794 velocity is nan nan nan (limit is 6000) ERROR: Atom 2795 velocity is nan nan nan (limit is 6000) ERROR: Atom 2796 velocity is nan nan nan (limit is 6000) ERROR: Atom 3319 velocity is nan nan nan (limit is 6000) ERROR: Atom 3320 velocity is nan nan nan (limit is 6000) ERROR: Atom 3321 velocity is nan nan nan (limit is 6000) ERROR: Atom 823 velocity is nan nan nan (limit is 6000) ERROR: Atom 824 velocity is nan nan nan (limit is 6000) ERROR: Atom 825 velocity is nan nan nan (limit is 6000) ERROR: Atom 1951 velocity is nan nan nan (limit is 6000) ERROR: Atom 1952 velocity is nan nan nan (limit is 6000) ERROR: Atom 1953 velocity is nan nan nan (limit is 6000) ERROR: Atom 7456 velocity is nan nan nan (limit is 6000) ERROR: Atom 7457 velocity is nan nan nan (limit is 6000) ERROR: Atom 7458 velocity is nan nan nan (limit is 6000) ERROR: Atom 1669 velocity is nan nan nan (limit is 6000) ERROR: Atom 1670 velocity is nan nan nan (limit is 6000) ERROR: Atom 1671 velocity is nan nan nan (limit is 6000) ERROR: Atom 8557 velocity is nan nan nan (limit is 6000) ERROR: Atom 8558 velocity is nan nan nan (limit is 6000) ERROR: Atom 8559 velocity is nan nan nan (limit is 6000) ERROR: Atom 3184 velocity is nan nan nan (limit is 6000) ERROR: Atom 3185 velocity is nan nan nan (limit is 6000) ERROR: Atom 3186 velocity is nan nan nan (limit is 6000) ERROR: Atom 6631 velocity is nan nan nan (limit is 6000) ERROR: Atom 6632 velocity is nan nan nan (limit is 6000) ERROR: Atom 6633 velocity is nan nan nan (limit is 6000) ERROR: Atom 8734 velocity is nan nan nan (limit is 6000) ERROR: Atom 8735 velocity is nan nan nan (limit is 6000) ERROR: Atom 8736 velocity is nan nan nan (limit is 6000) ERROR: Atom 5350 velocity is nan nan nan (limit is 6000) ERROR: Atom 5351 velocity is nan nan nan (limit is 6000) ERROR: Atom 5352 velocity is nan nan nan (limit is 6000) ERROR: Atom 3994 velocity is nan nan nan (limit is 6000) ERROR: Atom 3995 velocity is nan nan nan (limit is 6000) ERROR: Atom 3996 velocity is nan nan nan (limit is 6000) ERROR: Atom 1096 velocity is nan nan nan (limit is 6000) ERROR: Atom 1097 velocity is nan nan nan (limit is 6000) ERROR: Atom 1098 velocity is nan nan nan (limit is 6000) ERROR: Atom 7270 velocity is nan nan nan (limit is 6000) ERROR: Atom 7271 velocity is nan nan nan (limit is 6000) ERROR: Atom 7272 velocity is nan nan nan (limit is 6000) ERROR: Atom 6205 velocity is nan nan nan (limit is 6000) ERROR: Atom 6206 velocity is nan nan nan (limit is 6000) ERROR: Atom 6207 velocity is nan nan nan (limit is 6000) ERROR: Atom 6220 velocity is nan nan nan (limit is 6000) ERROR: Atom 6221 velocity is nan nan nan (limit is 6000) ERROR: Atom 6222 velocity is nan nan nan (limit is 6000) ERROR: Atom 5455 velocity is nan nan nan (limit is 6000) ERROR: Atom 5456 velocity is nan nan nan (limit is 6000) ERROR: Atom 5457 velocity is nan nan nan (limit is 6000) ERROR: Atom 4993 velocity is nan nan nan (limit is 6000) ERROR: Atom 4994 velocity is nan nan nan (limit is 6000) ERROR: Atom 4995 velocity is nan nan nan (limit is 6000) ERROR: Atom 862 velocity is nan nan nan (limit is 6000) ERROR: Atom 863 velocity is nan nan nan (limit is 6000) ERROR: Atom 864 velocity is nan nan nan (limit is 6000) ERROR: Atom 1492 velocity is nan nan nan (limit is 6000) ERROR: Atom 1493 velocity is nan nan nan (limit is 6000) ERROR: Atom 1494 velocity is nan nan nan (limit is 6000) ERROR: Atom 8584 velocity is nan nan nan (limit is 6000) ERROR: Atom 8585 velocity is nan nan nan (limit is 6000) ERROR: Atom 8586 velocity is nan nan nan (limit is 6000) ERROR: Atom 5086 velocity is nan nan nan (limit is 6000) ERROR: Atom 5087 velocity is nan nan nan (limit is 6000) ERROR: Atom 5088 velocity is nan nan nan (limit is 6000) ERROR: Atom 5524 velocity is nan nan nan (limit is 6000) ERROR: Atom 5525 velocity is nan nan nan (limit is 6000) ERROR: Atom 5526 velocity is nan nan nan (limit is 6000) ERROR: Atom 5413 velocity is nan nan nan (limit is 6000) ERROR: Atom 5414 velocity is nan nan nan (limit is 6000) ERROR: Atom 5415 velocity is nan nan nan (limit is 6000) ERROR: Atom 6028 velocity is nan nan nan (limit is 6000) ERROR: Atom 6029 velocity is nan nan nan (limit is 6000) ERROR: Atom 6030 velocity is nan nan nan (limit is 6000) ERROR: Atom 817 velocity is nan nan nan (limit is 6000) ERROR: Atom 818 velocity is nan nan nan (limit is 6000) ERROR: Atom 819 velocity is nan nan nan (limit is 6000) ERROR: Atom 8956 velocity is nan nan nan (limit is 6000) ERROR: Atom 8957 velocity is nan nan nan (limit is 6000) ERROR: Atom 8958 velocity is nan nan nan (limit is 6000) ERROR: Atom 3004 velocity is nan nan nan (limit is 6000) ERROR: Atom 3005 velocity is nan nan nan (limit is 6000) ERROR: Atom 3006 velocity is nan nan nan (limit is 6000) ERROR: Atom 5122 velocity is nan nan nan (limit is 6000) ERROR: Atom 5123 velocity is nan nan nan (limit is 6000) ERROR: Atom 5124 velocity is nan nan nan (limit is 6000) ERROR: Atom 5368 velocity is nan nan nan (limit is 6000) ERROR: Atom 5369 velocity is nan nan nan (limit is 6000) ERROR: Atom 5370 velocity is nan nan nan (limit is 6000) ERROR: Atom 4102 velocity is nan nan nan (limit is 6000) ERROR: Atom 4103 velocity is nan nan nan (limit is 6000) ERROR: Atom 4104 velocity is nan nan nan (limit is 6000) ERROR: Atom 4687 velocity is nan nan nan (limit is 6000) ERROR: Atom 4688 velocity is nan nan nan (limit is 6000) ERROR: Atom 4689 velocity is nan nan nan (limit is 6000) ERROR: Atom 3982 velocity is nan nan nan (limit is 6000) ERROR: Atom 3983 velocity is nan nan nan (limit is 6000) ERROR: Atom 3984 velocity is nan nan nan (limit is 6000) ERROR: Atom 7951 velocity is nan nan nan (limit is 6000) ERROR: Atom 7952 velocity is nan nan nan (limit is 6000) ERROR: Atom 7953 velocity is nan nan nan (limit is 6000) ERROR: Atom 5485 velocity is nan nan nan (limit is 6000) ERROR: Atom 5486 velocity is nan nan nan (limit is 6000) ERROR: Atom 5487 velocity is nan nan nan (limit is 6000) ERROR: Atom 2539 velocity is nan nan nan (limit is 6000) ERROR: Atom 2540 velocity is nan nan nan (limit is 6000) ERROR: Atom 2541 velocity is nan nan nan (limit is 6000) ERROR: Atom 1819 velocity is nan nan nan (limit is 6000) ERROR: Atom 1820 velocity is nan nan nan (limit is 6000) ERROR: Atom 1821 velocity is nan nan nan (limit is 6000) ERROR: Atom 8497 velocity is nan nan nan (limit is 6000) ERROR: Atom 8498 velocity is nan nan nan (limit is 6000) ERROR: Atom 8499 velocity is nan nan nan (limit is 6000) ERROR: Atom 3628 velocity is nan nan nan (limit is 6000) ERROR: Atom 3629 velocity is nan nan nan (limit is 6000) ERROR: Atom 3630 velocity is nan nan nan (limit is 6000) ERROR: Atom 5332 velocity is nan nan nan (limit is 6000) ERROR: Atom 5333 velocity is nan nan nan (limit is 6000) ERROR: Atom 5334 velocity is nan nan nan (limit is 6000) ERROR: Atom 7882 velocity is nan nan nan (limit is 6000) ERROR: Atom 7883 velocity is nan nan nan (limit is 6000) ERROR: Atom 7884 velocity is nan nan nan (limit is 6000) ERROR: Atom 8254 velocity is nan nan nan (limit is 6000) ERROR: Atom 8255 velocity is nan nan nan (limit is 6000) ERROR: Atom 8256 velocity is nan nan nan (limit is 6000) ERROR: Atom 769 velocity is nan nan nan (limit is 6000) ERROR: Atom 770 velocity is nan nan nan (limit is 6000) ERROR: Atom 771 velocity is nan nan nan (limit is 6000) ERROR: Atom 3556 velocity is nan nan nan (limit is 6000) ERROR: Atom 3557 velocity is nan nan nan (limit is 6000) ERROR: Atom 3558 velocity is nan nan nan (limit is 6000) ERROR: Atom 7732 velocity is nan nan nan (limit is 6000) ERROR: Atom 7733 velocity is nan nan nan (limit is 6000) ERROR: Atom 7734 velocity is nan nan nan (limit is 6000) ERROR: Atom 2344 velocity is nan nan nan (limit is 6000) ERROR: Atom 2345 velocity is nan nan nan (limit is 6000) ERROR: Atom 2346 velocity is nan nan nan (limit is 6000) ERROR: Atom 5443 velocity is nan nan nan (limit is 6000) ERROR: Atom 5444 velocity is nan nan nan (limit is 6000) ERROR: Atom 5445 velocity is nan nan nan (limit is 6000) ERROR: Atom 4594 velocity is nan nan nan (limit is 6000) ERROR: Atom 4595 velocity is nan nan nan (limit is 6000) ERROR: Atom 4596 velocity is nan nan nan (limit is 6000) ERROR: Atom 7402 velocity is nan nan nan (limit is 6000) ERROR: Atom 7403 velocity is nan nan nan (limit is 6000) ERROR: Atom 7404 velocity is nan nan nan (limit is 6000) ERROR: Atom 7657 velocity is nan nan nan (limit is 6000) ERROR: Atom 7658 velocity is nan nan nan (limit is 6000) ERROR: Atom 7659 velocity is nan nan nan (limit is 6000) ERROR: Atom 7744 velocity is nan nan nan (limit is 6000) ERROR: Atom 7745 velocity is nan nan nan (limit is 6000) ERROR: Atom 7746 velocity is nan nan nan (limit is 6000) ERROR: Atom 3076 velocity is nan nan nan (limit is 6000) ERROR: Atom 3077 velocity is nan nan nan (limit is 6000) ERROR: Atom 3078 velocity is nan nan nan (limit is 6000) ERROR: Atom 7486 velocity is nan nan nan (limit is 6000) ERROR: Atom 7487 velocity is nan nan nan (limit is 6000) ERROR: Atom 7488 velocity is nan nan nan (limit is 6000) ERROR: Atom 1780 velocity is nan nan nan (limit is 6000) ERROR: Atom 1781 velocity is nan nan nan (limit is 6000) ERROR: Atom 1782 velocity is nan nan nan (limit is 6000) ERROR: Atom 7627 velocity is nan nan nan (limit is 6000) ERROR: Atom 7628 velocity is nan nan nan (limit is 6000) ERROR: Atom 7629 velocity is nan nan nan (limit is 6000) ERROR: Atom 7774 velocity is nan nan nan (limit is 6000) ERROR: Atom 7775 velocity is nan nan nan (limit is 6000) ERROR: Atom 7776 velocity is nan nan nan (limit is 6000) ERROR: Atom 2317 velocity is nan nan nan (limit is 6000) ERROR: Atom 2318 velocity is nan nan nan (limit is 6000) ERROR: Atom 2319 velocity is nan nan nan (limit is 6000) ERROR: Atom 3136 velocity is nan nan nan (limit is 6000) ERROR: Atom 3137 velocity is nan nan nan (limit is 6000) ERROR: Atom 3138 velocity is nan nan nan (limit is 6000) ERROR: Atom 853 velocity is nan nan nan (limit is 6000) ERROR: Atom 854 velocity is nan nan nan (limit is 6000) ERROR: Atom 855 velocity is nan nan nan (limit is 6000) ERROR: Atom 4612 velocity is nan nan nan (limit is 6000) ERROR: Atom 4613 velocity is nan nan nan (limit is 6000) ERROR: Atom 4614 velocity is nan nan nan (limit is 6000) ERROR: Atom 2362 velocity is nan nan nan (limit is 6000) ERROR: Atom 2363 velocity is nan nan nan (limit is 6000) ERROR: Atom 2364 velocity is nan nan nan (limit is 6000) ERROR: Atom 1489 velocity is nan nan nan (limit is 6000) ERROR: Atom 1490 velocity is nan nan nan (limit is 6000) ERROR: Atom 1491 velocity is nan nan nan (limit is 6000) ERROR: Atom 2827 velocity is nan nan nan (limit is 6000) ERROR: Atom 2828 velocity is nan nan nan (limit is 6000) ERROR: Atom 2829 velocity is nan nan nan (limit is 6000) ERROR: Atom 730 velocity is nan nan nan (limit is 6000) ERROR: Atom 731 velocity is nan nan nan (limit is 6000) ERROR: Atom 732 velocity is nan nan nan (limit is 6000) ERROR: Atom 4171 velocity is nan nan nan (limit is 6000) ERROR: Atom 4172 velocity is nan nan nan (limit is 6000) ERROR: Atom 4173 velocity is nan nan nan (limit is 6000) ERROR: Atom 5650 velocity is nan nan nan (limit is 6000) ERROR: Atom 5651 velocity is nan nan nan (limit is 6000) ERROR: Atom 5652 velocity is nan nan nan (limit is 6000) ERROR: Atom 6937 velocity is nan nan nan (limit is 6000) ERROR: Atom 6938 velocity is nan nan nan (limit is 6000) ERROR: Atom 6939 velocity is nan nan nan (limit is 6000) ERROR: Atom 6142 velocity is nan nan nan (limit is 6000) ERROR: Atom 6143 velocity is nan nan nan (limit is 6000) ERROR: Atom 6144 velocity is nan nan nan (limit is 6000) ERROR: Atom 3748 velocity is nan nan nan (limit is 6000) ERROR: Atom 3749 velocity is nan nan nan (limit is 6000) ERROR: Atom 3750 velocity is nan nan nan (limit is 6000) ERROR: Atom 3844 velocity is nan nan nan (limit is 6000) ERROR: Atom 3845 velocity is nan nan nan (limit is 6000) ERROR: Atom 3846 velocity is nan nan nan (limit is 6000) ERROR: Atom 3172 velocity is nan nan nan (limit is 6000) ERROR: Atom 3173 velocity is nan nan nan (limit is 6000) ERROR: Atom 3174 velocity is nan nan nan (limit is 6000) ERROR: Atom 7681 velocity is nan nan nan (limit is 6000) ERROR: Atom 7682 velocity is nan nan nan (limit is 6000) ERROR: Atom 7683 velocity is nan nan nan (limit is 6000) ERROR: Atom 8332 velocity is nan nan nan (limit is 6000) ERROR: Atom 8333 velocity is nan nan nan (limit is 6000) ERROR: Atom 8334 velocity is nan nan nan (limit is 6000) ERROR: Atom 3715 velocity is nan nan nan (limit is 6000) ERROR: Atom 3716 velocity is nan nan nan (limit is 6000) ERROR: Atom 3717 velocity is nan nan nan (limit is 6000) ERROR: Atom 4909 velocity is nan nan nan (limit is 6000) ERROR: Atom 4910 velocity is nan nan nan (limit is 6000) ERROR: Atom 4911 velocity is nan nan nan (limit is 6000) ERROR: Atom 6832 velocity is nan nan nan (limit is 6000) ERROR: Atom 6833 velocity is nan nan nan (limit is 6000) ERROR: Atom 6834 velocity is nan nan nan (limit is 6000) ERROR: Atom 2938 velocity is nan nan nan (limit is 6000) ERROR: Atom 2939 velocity is nan nan nan (limit is 6000) ERROR: Atom 2940 velocity is nan nan nan (limit is 6000) ERROR: Atom 9087 velocity is nan nan nan (limit is 6000) ERROR: Atom 9088 velocity is nan nan nan (limit is 6000) ERROR: Atom 283 velocity is nan nan nan (limit is 6000) ERROR: Atom 284 velocity is nan nan nan (limit is 6000) ERROR: Atom 285 velocity is nan nan nan (limit is 6000) ERROR: Atom 4111 velocity is nan nan nan (limit is 6000) ERROR: Atom 4112 velocity is nan nan nan (limit is 6000) ERROR: Atom 4113 velocity is nan nan nan (limit is 6000) ERROR: Atom 6910 velocity is nan nan nan (limit is 6000) ERROR: Atom 6911 velocity is nan nan nan (limit is 6000) ERROR: Atom 6912 velocity is nan nan nan (limit is 6000) ERROR: Atom 6490 velocity is nan nan nan (limit is 6000) ERROR: Atom 6491 velocity is nan nan nan (limit is 6000) ERROR: Atom 6492 velocity is nan nan nan (limit is 6000) ERROR: Atom 5167 velocity is nan nan nan (limit is 6000) ERROR: Atom 5168 velocity is nan nan nan (limit is 6000) ERROR: Atom 5169 velocity is nan nan nan (limit is 6000) ERROR: Atom 6121 velocity is nan nan nan (limit is 6000) ERROR: Atom 6122 velocity is nan nan nan (limit is 6000) ERROR: Atom 6123 velocity is nan nan nan (limit is 6000) ERROR: Atom 8620 velocity is nan nan nan (limit is 6000) ERROR: Atom 8621 velocity is nan nan nan (limit is 6000) ERROR: Atom 8622 velocity is nan nan nan (limit is 6000) ERROR: Atom 907 velocity is nan nan nan (limit is 6000) ERROR: Atom 908 velocity is nan nan nan (limit is 6000) ERROR: Atom 909 velocity is nan nan nan (limit is 6000) ERROR: Atom 3070 velocity is nan nan nan (limit is 6000) ERROR: Atom 3071 velocity is nan nan nan (limit is 6000) ERROR: Atom 3072 velocity is nan nan nan (limit is 6000) ERROR: Atom 7804 velocity is nan nan nan (limit is 6000) ERROR: Atom 7805 velocity is nan nan nan (limit is 6000) ERROR: Atom 7806 velocity is nan nan nan (limit is 6000) ERROR: Atom 1048 velocity is nan nan nan (limit is 6000) ERROR: Atom 1049 velocity is nan nan nan (limit is 6000) ERROR: Atom 1050 velocity is nan nan nan (limit is 6000) ERROR: Atom 4990 velocity is nan nan nan (limit is 6000) ERROR: Atom 4991 velocity is nan nan nan (limit is 6000) ERROR: Atom 4992 velocity is nan nan nan (limit is 6000) ERROR: Atom 1600 velocity is nan nan nan (limit is 6000) ERROR: Atom 1601 velocity is nan nan nan (limit is 6000) ERROR: Atom 1602 velocity is nan nan nan (limit is 6000) ERROR: Atom 2587 velocity is nan nan nan (limit is 6000) ERROR: Atom 2588 velocity is nan nan nan (limit is 6000) ERROR: Atom 2589 velocity is nan nan nan (limit is 6000) ERROR: Atom 1168 velocity is nan nan nan (limit is 6000) ERROR: Atom 1169 velocity is nan nan nan (limit is 6000) ERROR: Atom 1170 velocity is nan nan nan (limit is 6000) ERROR: Atom 7696 velocity is nan nan nan (limit is 6000) ERROR: Atom 7697 velocity is nan nan nan (limit is 6000) ERROR: Atom 7698 velocity is nan nan nan (limit is 6000) ERROR: Atom 8260 velocity is nan nan nan (limit is 6000) ERROR: Atom 8261 velocity is nan nan nan (limit is 6000) ERROR: Atom 8262 velocity is nan nan nan (limit is 6000) ERROR: Atom 934 velocity is nan nan nan (limit is 6000) ERROR: Atom 935 velocity is nan nan nan (limit is 6000) ERROR: Atom 936 velocity is nan nan nan (limit is 6000) ERROR: Atom 4126 velocity is nan nan nan (limit is 6000) ERROR: Atom 4127 velocity is nan nan nan (limit is 6000) ERROR: Atom 4128 velocity is nan nan nan (limit is 6000) ERROR: Atom 8209 velocity is nan nan nan (limit is 6000) ERROR: Atom 8210 velocity is nan nan nan (limit is 6000) ERROR: Atom 8211 velocity is nan nan nan (limit is 6000) ERROR: Atom 2062 velocity is nan nan nan (limit is 6000) ERROR: Atom 2063 velocity is nan nan nan (limit is 6000) ERROR: Atom 2064 velocity is nan nan nan (limit is 6000) ERROR: Atom 4741 velocity is nan nan nan (limit is 6000) ERROR: Atom 4742 velocity is nan nan nan (limit is 6000) ERROR: Atom 4743 velocity is nan nan nan (limit is 6000) ERROR: Atom 6175 velocity is nan nan nan (limit is 6000) ERROR: Atom 6176 velocity is nan nan nan (limit is 6000) ERROR: Atom 6177 velocity is nan nan nan (limit is 6000) ERROR: Atom 5878 velocity is nan nan nan (limit is 6000) ERROR: Atom 5879 velocity is nan nan nan (limit is 6000) ERROR: Atom 5880 velocity is nan nan nan (limit is 6000) ERROR: Atom 256 velocity is nan nan nan (limit is 6000) ERROR: Atom 257 velocity is nan nan nan (limit is 6000) ERROR: Atom 258 velocity is nan nan nan (limit is 6000) ERROR: Atom 6841 velocity is nan nan nan (limit is 6000) ERROR: Atom 6842 velocity is nan nan nan (limit is 6000) ERROR: Atom 6843 velocity is nan nan nan (limit is 6000) ERROR: Atom 7915 velocity is nan nan nan (limit is 6000) ERROR: Atom 7916 velocity is nan nan nan (limit is 6000) ERROR: Atom 7917 velocity is nan nan nan (limit is 6000) ERROR: Atom 4714 velocity is nan nan nan (limit is 6000) ERROR: Atom 4715 velocity is nan nan nan (limit is 6000) ERROR: Atom 4716 velocity is nan nan nan (limit is 6000) ERROR: Atom 5359 velocity is nan nan nan (limit is 6000) ERROR: Atom 5360 velocity is nan nan nan (limit is 6000) ERROR: Atom 5361 velocity is nan nan nan (limit is 6000) ERROR: Atom 9072 velocity is nan nan nan (limit is 6000) ERROR: Atom 9073 velocity is nan nan nan (limit is 6000) ERROR: Atom 4819 velocity is nan nan nan (limit is 6000) ERROR: Atom 4820 velocity is nan nan nan (limit is 6000) ERROR: Atom 4821 velocity is nan nan nan (limit is 6000) ERROR: Atom 7069 velocity is nan nan nan (limit is 6000) ERROR: Atom 7070 velocity is nan nan nan (limit is 6000) ERROR: Atom 7071 velocity is nan nan nan (limit is 6000) ERROR: Atom 6820 velocity is nan nan nan (limit is 6000) ERROR: Atom 6821 velocity is nan nan nan (limit is 6000) ERROR: Atom 6822 velocity is nan nan nan (limit is 6000) ERROR: Atom 3640 velocity is nan nan nan (limit is 6000) ERROR: Atom 3641 velocity is nan nan nan (limit is 6000) ERROR: Atom 3642 velocity is nan nan nan (limit is 6000) ERROR: Atom 8062 velocity is nan nan nan (limit is 6000) ERROR: Atom 8063 velocity is nan nan nan (limit is 6000) ERROR: Atom 8064 velocity is nan nan nan (limit is 6000) ERROR: Atom 2821 velocity is nan nan nan (limit is 6000) ERROR: Atom 2822 velocity is nan nan nan (limit is 6000) ERROR: Atom 2823 velocity is nan nan nan (limit is 6000) ERROR: Atom 3391 velocity is nan nan nan (limit is 6000) ERROR: Atom 3392 velocity is nan nan nan (limit is 6000) ERROR: Atom 3393 velocity is nan nan nan (limit is 6000) ERROR: Atom 3364 velocity is nan nan nan (limit is 6000) ERROR: Atom 3365 velocity is nan nan nan (limit is 6000) ERROR: Atom 3366 velocity is nan nan nan (limit is 6000) ERROR: Atom 2677 velocity is nan nan nan (limit is 6000) ERROR: Atom 2678 velocity is nan nan nan (limit is 6000) ERROR: Atom 2679 velocity is nan nan nan (limit is 6000) ERROR: Atom 3922 velocity is nan nan nan (limit is 6000) ERROR: Atom 3923 velocity is nan nan nan (limit is 6000) ERROR: Atom 3924 velocity is nan nan nan (limit is 6000) ERROR: Atom 7147 velocity is nan nan nan (limit is 6000) ERROR: Atom 7148 velocity is nan nan nan (limit is 6000) ERROR: Atom 7149 velocity is nan nan nan (limit is 6000) ERROR: Atom 574 velocity is nan nan nan (limit is 6000) ERROR: Atom 575 velocity is nan nan nan (limit is 6000) ERROR: Atom 576 velocity is nan nan nan (limit is 6000) ERROR: Atom 4408 velocity is nan nan nan (limit is 6000) ERROR: Atom 4409 velocity is nan nan nan (limit is 6000) ERROR: Atom 4410 velocity is nan nan nan (limit is 6000) ERROR: Atom 6946 velocity is nan nan nan (limit is 6000) ERROR: Atom 6947 velocity is nan nan nan (limit is 6000) ERROR: Atom 6948 velocity is nan nan nan (limit is 6000) ERROR: Atom 2926 velocity is nan nan nan (limit is 6000) ERROR: Atom 2927 velocity is nan nan nan (limit is 6000) ERROR: Atom 2928 velocity is nan nan nan (limit is 6000) ERROR: Atom 2359 velocity is nan nan nan (limit is 6000) ERROR: Atom 2360 velocity is nan nan nan (limit is 6000) ERROR: Atom 2361 velocity is nan nan nan (limit is 6000) ERROR: Atom 6727 velocity is nan nan nan (limit is 6000) ERROR: Atom 6728 velocity is nan nan nan (limit is 6000) ERROR: Atom 6729 velocity is nan nan nan (limit is 6000) ERROR: Atom 8968 velocity is nan nan nan (limit is 6000) ERROR: Atom 8969 velocity is nan nan nan (limit is 6000) ERROR: Atom 8970 velocity is nan nan nan (limit is 6000) ERROR: Atom 8896 velocity is nan nan nan (limit is 6000) ERROR: Atom 8897 velocity is nan nan nan (limit is 6000) ERROR: Atom 8898 velocity is nan nan nan (limit is 6000) ERROR: Atom 6523 velocity is nan nan nan (limit is 6000) ERROR: Atom 6524 velocity is nan nan nan (limit is 6000) ERROR: Atom 6525 velocity is nan nan nan (limit is 6000) ERROR: Atom 8593 velocity is nan nan nan (limit is 6000) ERROR: Atom 8594 velocity is nan nan nan (limit is 6000) ERROR: Atom 8595 velocity is nan nan nan (limit is 6000) ERROR: Atom 985 velocity is nan nan nan (limit is 6000) ERROR: Atom 986 velocity is nan nan nan (limit is 6000) ERROR: Atom 987 velocity is nan nan nan (limit is 6000) ERROR: Atom 1318 velocity is nan nan nan (limit is 6000) ERROR: Atom 1319 velocity is nan nan nan (limit is 6000) ERROR: Atom 1320 velocity is nan nan nan (limit is 6000) ERROR: Atom 8602 velocity is nan nan nan (limit is 6000) ERROR: Atom 8603 velocity is nan nan nan (limit is 6000) ERROR: Atom 8604 velocity is nan nan nan (limit is 6000) ERROR: Atom 5257 velocity is nan nan nan (limit is 6000) ERROR: Atom 5258 velocity is nan nan nan (limit is 6000) ERROR: Atom 5259 velocity is nan nan nan (limit is 6000) ERROR: Atom 163 velocity is nan nan nan (limit is 6000) ERROR: Atom 164 velocity is nan nan nan (limit is 6000) ERROR: Atom 165 velocity is nan nan nan (limit is 6000) ERROR: Atom 2542 velocity is nan nan nan (limit is 6000) ERROR: Atom 2543 velocity is nan nan nan (limit is 6000) ERROR: Atom 2544 velocity is nan nan nan (limit is 6000) ERROR: Atom 4225 velocity is nan nan nan (limit is 6000) ERROR: Atom 4226 velocity is nan nan nan (limit is 6000) ERROR: Atom 4227 velocity is nan nan nan (limit is 6000) ERROR: Atom 5800 velocity is nan nan nan (limit is 6000) ERROR: Atom 5801 velocity is nan nan nan (limit is 6000) ERROR: Atom 5802 velocity is nan nan nan (limit is 6000) ERROR: Atom 262 velocity is nan nan nan (limit is 6000) ERROR: Atom 263 velocity is nan nan nan (limit is 6000) ERROR: Atom 264 velocity is nan nan nan (limit is 6000) ERROR: Atom 1369 velocity is nan nan nan (limit is 6000) ERROR: Atom 1370 velocity is nan nan nan (limit is 6000) ERROR: Atom 1371 velocity is nan nan nan (limit is 6000) ERROR: Atom 4555 velocity is nan nan nan (limit is 6000) ERROR: Atom 4556 velocity is nan nan nan (limit is 6000) ERROR: Atom 4557 velocity is nan nan nan (limit is 6000) ERROR: Atom 6277 velocity is nan nan nan (limit is 6000) ERROR: Atom 6278 velocity is nan nan nan (limit is 6000) ERROR: Atom 6279 velocity is nan nan nan (limit is 6000) ERROR: Atom 4942 velocity is nan nan nan (limit is 6000) ERROR: Atom 4943 velocity is nan nan nan (limit is 6000) ERROR: Atom 4944 velocity is nan nan nan (limit is 6000) ERROR: Atom 5398 velocity is nan nan nan (limit is 6000) ERROR: Atom 5399 velocity is nan nan nan (limit is 6000) ERROR: Atom 5400 velocity is nan nan nan (limit is 6000) ERROR: Atom 2326 velocity is nan nan nan (limit is 6000) ERROR: Atom 2327 velocity is nan nan nan (limit is 6000) ERROR: Atom 2328 velocity is nan nan nan (limit is 6000) ERROR: Atom 3532 velocity is nan nan nan (limit is 6000) ERROR: Atom 3533 velocity is nan nan nan (limit is 6000) ERROR: Atom 3534 velocity is nan nan nan (limit is 6000) ERROR: Atom 88 velocity is nan nan nan (limit is 6000) ERROR: Atom 89 velocity is nan nan nan (limit is 6000) ERROR: Atom 90 velocity is nan nan nan (limit is 6000) ERROR: Atom 8140 velocity is nan nan nan (limit is 6000) ERROR: Atom 8141 velocity is nan nan nan (limit is 6000) ERROR: Atom 8142 velocity is nan nan nan (limit is 6000) ERROR: Atom 7288 velocity is nan nan nan (limit is 6000) ERROR: Atom 7289 velocity is nan nan nan (limit is 6000) ERROR: Atom 7290 velocity is nan nan nan (limit is 6000) ERROR: Atom 7912 velocity is nan nan nan (limit is 6000) ERROR: Atom 7913 velocity is nan nan nan (limit is 6000) ERROR: Atom 7914 velocity is nan nan nan (limit is 6000) ERROR: Atom 7285 velocity is nan nan nan (limit is 6000) ERROR: Atom 7286 velocity is nan nan nan (limit is 6000) ERROR: Atom 7287 velocity is nan nan nan (limit is 6000) ERROR: Atom 1699 velocity is nan nan nan (limit is 6000) ERROR: Atom 1700 velocity is nan nan nan (limit is 6000) ERROR: Atom 1701 velocity is nan nan nan (limit is 6000) ERROR: Atom 9164 velocity is nan nan nan (limit is 6000) ERROR: Atom 9165 velocity is nan nan nan (limit is 6000) ERROR: Atom 3847 velocity is nan nan nan (limit is 6000) ERROR: Atom 3848 velocity is nan nan nan (limit is 6000) ERROR: Atom 3849 velocity is nan nan nan (limit is 6000) ERROR: Atom 1936 velocity is nan nan nan (limit is 6000) ERROR: Atom 1937 velocity is nan nan nan (limit is 6000) ERROR: Atom 1938 velocity is nan nan nan (limit is 6000) ERROR: Atom 2968 velocity is nan nan nan (limit is 6000) ERROR: Atom 2969 velocity is nan nan nan (limit is 6000) ERROR: Atom 2970 velocity is nan nan nan (limit is 6000) ERROR: Atom 2812 velocity is nan nan nan (limit is 6000) ERROR: Atom 2813 velocity is nan nan nan (limit is 6000) ERROR: Atom 2814 velocity is nan nan nan (limit is 6000) ERROR: Atom 3760 velocity is nan nan nan (limit is 6000) ERROR: Atom 3761 velocity is nan nan nan (limit is 6000) ERROR: Atom 3762 velocity is nan nan nan (limit is 6000) ERROR: Atom 4855 velocity is nan nan nan (limit is 6000) ERROR: Atom 4856 velocity is nan nan nan (limit is 6000) ERROR: Atom 4857 velocity is nan nan nan (limit is 6000) ERROR: Atom 2086 velocity is nan nan nan (limit is 6000) ERROR: Atom 2087 velocity is nan nan nan (limit is 6000) ERROR: Atom 2088 velocity is nan nan nan (limit is 6000) ERROR: Atom 8920 velocity is nan nan nan (limit is 6000) ERROR: Atom 8921 velocity is nan nan nan (limit is 6000) ERROR: Atom 8922 velocity is nan nan nan (limit is 6000) ERROR: Atom 6568 velocity is nan nan nan (limit is 6000) ERROR: Atom 6569 velocity is nan nan nan (limit is 6000) ERROR: Atom 6570 velocity is nan nan nan (limit is 6000) ERROR: Atom 6901 velocity is nan nan nan (limit is 6000) ERROR: Atom 6902 velocity is nan nan nan (limit is 6000) ERROR: Atom 6903 velocity is nan nan nan (limit is 6000) ERROR: Atom 5911 velocity is nan nan nan (limit is 6000) ERROR: Atom 5912 velocity is nan nan nan (limit is 6000) ERROR: Atom 5913 velocity is nan nan nan (limit is 6000) ERROR: Atom 8098 velocity is nan nan nan (limit is 6000) ERROR: Atom 8099 velocity is nan nan nan (limit is 6000) ERROR: Atom 8100 velocity is nan nan nan (limit is 6000) ERROR: Atom 2647 velocity is nan nan nan (limit is 6000) ERROR: Atom 2648 velocity is nan nan nan (limit is 6000) ERROR: Atom 2649 velocity is nan nan nan (limit is 6000) ERROR: Atom 4414 velocity is nan nan nan (limit is 6000) ERROR: Atom 4415 velocity is nan nan nan (limit is 6000) ERROR: Atom 4416 velocity is nan nan nan (limit is 6000) ERROR: Atom 1573 velocity is nan nan nan (limit is 6000) ERROR: Atom 1574 velocity is nan nan nan (limit is 6000) ERROR: Atom 1575 velocity is nan nan nan (limit is 6000) ERROR: Atom 7963 velocity is nan nan nan (limit is 6000) ERROR: Atom 7964 velocity is nan nan nan (limit is 6000) ERROR: Atom 7965 velocity is nan nan nan (limit is 6000) ERROR: Atom 1717 velocity is nan nan nan (limit is 6000) ERROR: Atom 1718 velocity is nan nan nan (limit is 6000) ERROR: Atom 1719 velocity is nan nan nan (limit is 6000) ERROR: Atom 5215 velocity is nan nan nan (limit is 6000) ERROR: Atom 5216 velocity is nan nan nan (limit is 6000) ERROR: Atom 5217 velocity is nan nan nan (limit is 6000) ERROR: Atom 4219 velocity is nan nan nan (limit is 6000) ERROR: Atom 4220 velocity is nan nan nan (limit is 6000) ERROR: Atom 4221 velocity is nan nan nan (limit is 6000) ERROR: Atom 1231 velocity is nan nan nan (limit is 6000) ERROR: Atom 1232 velocity is nan nan nan (limit is 6000) ERROR: Atom 1233 velocity is nan nan nan (limit is 6000) ERROR: Atom 1036 velocity is nan nan nan (limit is 6000) ERROR: Atom 1037 velocity is nan nan nan (limit is 6000) ERROR: Atom 1038 velocity is nan nan nan (limit is 6000) ERROR: Atom 2146 velocity is nan nan nan (limit is 6000) ERROR: Atom 2147 velocity is nan nan nan (limit is 6000) ERROR: Atom 2148 velocity is nan nan nan (limit is 6000) ERROR: Atom 5047 velocity is nan nan nan (limit is 6000) ERROR: Atom 5048 velocity is nan nan nan (limit is 6000) ERROR: Atom 5049 velocity is nan nan nan (limit is 6000) ERROR: Atom 2242 velocity is nan nan nan (limit is 6000) ERROR: Atom 2243 velocity is nan nan nan (limit is 6000) ERROR: Atom 2244 velocity is nan nan nan (limit is 6000) ERROR: Atom 3754 velocity is nan nan nan (limit is 6000) ERROR: Atom 3755 velocity is nan nan nan (limit is 6000) ERROR: Atom 3756 velocity is nan nan nan (limit is 6000) ERROR: Atom 2116 velocity is nan nan nan (limit is 6000) ERROR: Atom 2117 velocity is nan nan nan (limit is 6000) ERROR: Atom 2118 velocity is nan nan nan (limit is 6000) ERROR: Atom 7264 velocity is nan nan nan (limit is 6000) ERROR: Atom 7265 velocity is nan nan nan (limit is 6000) ERROR: Atom 7266 velocity is nan nan nan (limit is 6000) ERROR: Atom 4852 velocity is nan nan nan (limit is 6000) ERROR: Atom 4853 velocity is nan nan nan (limit is 6000) ERROR: Atom 4854 velocity is nan nan nan (limit is 6000) ERROR: Atom 7825 velocity is nan nan nan (limit is 6000) ERROR: Atom 7826 velocity is nan nan nan (limit is 6000) ERROR: Atom 7827 velocity is nan nan nan (limit is 6000) ERROR: Atom 4366 velocity is nan nan nan (limit is 6000) ERROR: Atom 4367 velocity is nan nan nan (limit is 6000) ERROR: Atom 4368 velocity is nan nan nan (limit is 6000) ERROR: Atom 5638 velocity is nan nan nan (limit is 6000) ERROR: Atom 5639 velocity is nan nan nan (limit is 6000) ERROR: Atom 5640 velocity is nan nan nan (limit is 6000) ERROR: Atom 3100 velocity is nan nan nan (limit is 6000) ERROR: Atom 3101 velocity is nan nan nan (limit is 6000) ERROR: Atom 3102 velocity is nan nan nan (limit is 6000) ERROR: Atom 181 velocity is nan nan nan (limit is 6000) ERROR: Atom 182 velocity is nan nan nan (limit is 6000) ERROR: Atom 183 velocity is nan nan nan (limit is 6000) ERROR: Atom 970 velocity is nan nan nan (limit is 6000) ERROR: Atom 971 velocity is nan nan nan (limit is 6000) ERROR: Atom 972 velocity is nan nan nan (limit is 6000) ERROR: Atom 6187 velocity is nan nan nan (limit is 6000) ERROR: Atom 6188 velocity is nan nan nan (limit is 6000) ERROR: Atom 6189 velocity is nan nan nan (limit is 6000) ERROR: Atom 7345 velocity is nan nan nan (limit is 6000) ERROR: Atom 7346 velocity is nan nan nan (limit is 6000) ERROR: Atom 7347 velocity is nan nan nan (limit is 6000) ERROR: Atom 6487 velocity is nan nan nan (limit is 6000) ERROR: Atom 6488 velocity is nan nan nan (limit is 6000) ERROR: Atom 6489 velocity is nan nan nan (limit is 6000) ERROR: Atom 7993 velocity is nan nan nan (limit is 6000) ERROR: Atom 7994 velocity is nan nan nan (limit is 6000) ERROR: Atom 7995 velocity is nan nan nan (limit is 6000) ERROR: Atom 1948 velocity is nan nan nan (limit is 6000) ERROR: Atom 1949 velocity is nan nan nan (limit is 6000) ERROR: Atom 1950 velocity is nan nan nan (limit is 6000) ERROR: Atom 2095 velocity is nan nan nan (limit is 6000) ERROR: Atom 2096 velocity is nan nan nan (limit is 6000) ERROR: Atom 2097 velocity is nan nan nan (limit is 6000) ERROR: Atom 6544 velocity is nan nan nan (limit is 6000) ERROR: Atom 6545 velocity is nan nan nan (limit is 6000) ERROR: Atom 6546 velocity is nan nan nan (limit is 6000) ERROR: Atom 6334 velocity is nan nan nan (limit is 6000) ERROR: Atom 6335 velocity is nan nan nan (limit is 6000) ERROR: Atom 6336 velocity is nan nan nan (limit is 6000) ERROR: Atom 2995 velocity is nan nan nan (limit is 6000) ERROR: Atom 2996 velocity is nan nan nan (limit is 6000) ERROR: Atom 2997 velocity is nan nan nan (limit is 6000) ERROR: Atom 5665 velocity is nan nan nan (limit is 6000) ERROR: Atom 5666 velocity is nan nan nan (limit is 6000) ERROR: Atom 5667 velocity is nan nan nan (limit is 6000) ERROR: Atom 859 velocity is nan nan nan (limit is 6000) ERROR: Atom 860 velocity is nan nan nan (limit is 6000) ERROR: Atom 861 velocity is nan nan nan (limit is 6000) ERROR: Atom 7522 velocity is nan nan nan (limit is 6000) ERROR: Atom 7523 velocity is nan nan nan (limit is 6000) ERROR: Atom 7524 velocity is nan nan nan (limit is 6000) ERROR: Atom 3178 velocity is nan nan nan (limit is 6000) ERROR: Atom 3179 velocity is nan nan nan (limit is 6000) ERROR: Atom 3180 velocity is nan nan nan (limit is 6000) ERROR: Atom 1636 velocity is nan nan nan (limit is 6000) ERROR: Atom 1637 velocity is nan nan nan (limit is 6000) ERROR: Atom 1638 velocity is nan nan nan (limit is 6000) ERROR: Atom 2416 velocity is nan nan nan (limit is 6000) ERROR: Atom 2417 velocity is nan nan nan (limit is 6000) ERROR: Atom 2418 velocity is nan nan nan (limit is 6000) ERROR: Atom 1627 velocity is nan nan nan (limit is 6000) ERROR: Atom 1628 velocity is nan nan nan (limit is 6000) ERROR: Atom 1629 velocity is nan nan nan (limit is 6000) ERROR: Atom 5866 velocity is nan nan nan (limit is 6000) ERROR: Atom 5867 velocity is nan nan nan (limit is 6000) ERROR: Atom 5868 velocity is nan nan nan (limit is 6000) ERROR: Atoms moving too fast; simulation has become unstable. ERROR: Exiting prematurely; see error messages above. ==================================================== WallClock: 32964.910156 CPUTime: 23763.361328 Memory: 26.006760 MB